diff --git a/potentials/README.reax b/potentials/README.reax
index aee883d52..ae67dde74 100644
--- a/potentials/README.reax
+++ b/potentials/README.reax
@@ -1,52 +1,52 @@
Different parameterization of the ReaxFF potential have been
used in different published works. A small number of these are provided
in the LAMMPS potentials directory, in the form of ffield.reax.[label]
files. These can be used with either the pair_styles reax and reax/c.
For pair_style reax, the command should be as follows:
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 6.0 0 1 1.0e-6
except where described below.
The mapping from parameter files to publication is as follows:
-ffield.reax is the same as ffield.reax.mattson
+ffield.reax is the same as ffield.reax.rdx
ffield.reax.mattsson: general-purpose hydrocarbon parameterization
T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais,
A. P. Thompson, F. Pierce, and G. S. Grest, "First-Principles and
Classical Molecular Dynamics Simulation of Shocked Polymers ,"
Phys. Rev. B, 81 054103 (2010).
ffield.reax.budzien: PETN
J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular
Dynamics Simulations of Shock Through a Single Crystal of
Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009).
ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN)
This version requires hbnewflag = 1
Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations,
Journal of Physical Chemistry B 113, 10619-10640
ffield.reax.cho: Reactive MD-force field c/h/o combustion force field
This version requires tripflag = 0 and hbnewflag = 1
"ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and
William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053.
ffield.reax.AB: Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
ffield.reax.AuO: Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
ffield.reax.Fe_O_C_H: Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
ffield.reax.V_O_C_H: Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.
diff --git a/potentials/ffield.reax b/potentials/ffield.reax
index 5d372d73b..84e22bba6 100644
--- a/potentials/ffield.reax
+++ b/potentials/ffield.reax
@@ -1,183 +1,156 @@
-Reactive MD-force field
+Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
39 ! Number of general parameters
50.0000 !Overcoordination parameter
- 9.5469 !Overcoordination parameter
- 127.8302 !Valency angle conjugation parameter
- 3.0000 !Triple bond stabilisation parameter
- 6.5000 !Triple bond stabilisation parameter
+ 9.4514 !Overcoordination parameter
+ 30.0000 !Valency angle conjugation parameter
+ 216.4305 !Triple bond stabilisation parameter
+ 12.4838 !Triple bond stabilisation parameter
0.0000 !C2-correction
- 1.0496 !Undercoordination parameter
- 9.0000 !Triple bond stabilisation parameter
- 11.5054 !Undercoordination parameter
- 13.4059 !Undercoordination parameter
- 0.0000 !Triple bond stabilization energy
+ 1.0701 !Undercoordination parameter
+ 7.5000 !Triple bond stabilisation parameter
+ 11.9083 !Undercoordination parameter
+ 13.3822 !Undercoordination parameter
+ -10.4637 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
- 7.0994 !Valency angle/lone pair parameter
+ 3.5895 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
- 0.3989 !Double bond/angle parameter: overcoord
- 3.9954 !Double bond/angle parameter: overcoord
+ 0.0283 !Double bond/angle parameter: overcoord
+ 0.0570 !Double bond/angle parameter: overcoord
-2.4837 !Not used
- 5.7796 !Torsion/BO parameter
+ 5.8374 !Torsion/BO parameter
10.0000 !Torsion overcoordination
- 1.9487 !Torsion overcoordination
+ 1.8820 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
- 2.1645 !Conjugation
+ 2.1861 !Conjugation
1.5591 !vdWaals shielding
- 0.1000 !Cutoff for bond order (*100)
- 2.0038 !Valency angle conjugation parameter
- 0.6121 !Overcoordination parameter
- 1.2172 !Overcoordination parameter
- 1.8512 !Valency/lone pair parameter
+ 0.0100 !Cutoff for bond order (*100)
+ 5.2216 !Valency angle conjugation parameter
+ 3.4021 !Overcoordination parameter
+ 38.5241 !Overcoordination parameter
+ 2.1533 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
- 0.0000 !Molecular energy (not used)
- 3.6942 !Valency angle conjugation parameter
- 5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ 2.0000 !Version number
+ 6.5560 !Valency angle conjugation parameter
+ 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
- C 1.3763 4.0000 12.0000 1.8857 0.1818 0.8712 1.2596 4.0000
- 9.5928 2.0784 4.0000 22.6732 79.5548 5.7254 6.9235 0.0000
- 1.2065 0.0000 -0.8579 4.9417 28.3475 11.9957 0.8563 0.0000
- -2.8846 4.1590 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
- H 0.6646 1.0000 1.0080 1.6030 0.0600 0.7625 -0.1000 1.0000
- 9.3951 4.4187 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000
- -0.1000 0.0000 -0.1339 3.5803 2.8733 1.0000 1.0698 0.0000
- -13.0615 3.0626 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
- O 1.2699 2.0000 15.9990 1.9741 0.0880 1.0804 1.0624 6.0000
- 10.2186 7.7719 4.0000 27.3264 116.0768 8.5000 7.8386 2.0000
- 0.9446 8.6170 -1.2371 17.0845 3.7082 0.5350 0.9745 0.0000
- -3.1456 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
- N 1.2226 3.0000 14.0000 1.9324 0.1376 0.8596 1.1839 5.0000
- 10.0667 7.8431 4.0000 32.5000 100.0000 6.8418 6.3404 2.0000
- 1.0497 14.5853 -1.1222 2.0637 3.2584 3.1136 0.9745 0.0000
- -4.2059 2.6491 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
- S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
- 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
- 1.4601 9.7177 -2.3700 5.7487 23.2859 12.7147 0.9745 0.0000
- -11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
- 15 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
- pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
- 1 1 145.4070 103.0681 73.7841 0.2176 -0.7816 1.0000 28.4167 0.3217
- 0.1111 -0.1940 8.6733 1.0000 -0.0994 5.9724 1.0000 0.0000
- 1 2 167.1752 0.0000 0.0000 -0.4421 0.0000 1.0000 6.0000 0.5969
- 17.4194 1.0000 0.0000 1.0000 -0.0099 8.5445 0.0000 0.0000
- 2 2 188.1606 0.0000 0.0000 -0.3140 0.0000 1.0000 6.0000 0.6816
- 8.6247 1.0000 0.0000 1.0000 -0.0183 5.7082 0.0000 0.0000
- 1 3 171.0470 67.2480 130.3792 0.3600 -0.1696 1.0000 12.0338 0.3796
- 0.3647 -0.2660 7.4396 1.0000 -0.1661 5.0637 0.0000 0.0000
- 3 3 90.2465 160.9645 40.0000 0.9950 -0.2435 1.0000 28.1614 0.9704
- 0.8145 -0.1850 7.5281 1.0000 -0.1283 6.2396 1.0000 0.0000
- 1 4 134.9992 139.6314 78.5681 0.0420 -0.1370 1.0000 23.6247 0.2415
- 0.1522 -0.3161 7.0000 1.0000 -0.1301 5.4980 1.0000 0.0000
- 3 4 127.7074 177.1058 40.0000 0.4561 -0.1481 1.0000 31.4801 0.2000
- 0.8968 -0.3555 7.0000 1.0000 -0.1219 7.0000 1.0000 0.0000
- 4 4 151.9142 87.1928 151.4761 0.4280 -0.1001 1.0000 12.3631 0.6229
- 0.1721 -0.1614 12.1345 1.0000 -0.0882 5.3056 1.0000 0.0000
- 2 3 216.6018 0.0000 0.0000 -0.4201 0.0000 1.0000 6.0000 0.9143
- 4.7737 1.0000 0.0000 1.0000 -0.0591 5.9451 0.0000 0.0000
- 2 4 223.1853 0.0000 0.0000 -0.4661 0.0000 1.0000 6.0000 0.5178
- 7.8731 1.0000 0.0000 1.0000 -0.0306 6.1506 0.0000 0.0000
- 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
- 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
- 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
- 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
- 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
- 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
- 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
- 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
- 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
- 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ C 1.3742 4.0000 12.0000 1.9684 0.1723 0.8712 1.2385 4.0000
+ 9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000
+ 1.2104 0.0000 183.7012 5.7419 33.3951 11.9957 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000
+ 9.3858 5.0013 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000
+ -0.1000 0.0000 58.4228 3.8461 3.2540 1.0000 1.0698 0.0000
+ -15.7683 2.1504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000
+ 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000
+ 0.9909 14.9473 69.2812 9.1371 1.6258 0.1863 0.9745 0.0000
+ -3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2450 3.0000 14.0000 1.9951 0.1088 1.0512 1.1911 5.0000
+ 9.9303 7.8431 4.0000 32.4758 100.0000 6.7768 6.8035 2.0000
+ 1.0636 0.1045 128.0119 2.1604 2.9464 2.5181 0.9745 0.0000
+ -4.0959 2.0047 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
+ 1 1 141.9346 113.4487 67.6027 0.1554 -0.3045 1.0000 30.4515 0.4283
+ 0.0801 -0.2113 8.5395 1.0000 -0.0933 6.6967 1.0000 0.0000
+ 1 2 163.6889 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5921
+ 12.1053 1.0000 0.0000 1.0000 -0.0097 8.6351 0.0000 0.0000
+ 2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503
+ 9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000
+ 1 3 164.0476 117.4881 72.1261 -0.6031 -0.1795 1.0000 14.9755 0.5413
+ 1.2626 -0.3063 7.0000 1.0000 -0.1588 4.5000 0.0000 0.0000
+ 3 3 110.4748 155.6441 40.0000 0.1150 -0.1054 1.0000 28.5221 0.2000
+ 0.9590 -0.2635 8.5715 1.0000 -0.1007 6.8548 1.0000 0.0000
+ 1 4 130.7147 175.2276 97.2523 -0.0368 -0.4942 1.0000 26.7545 0.5133
+ 0.3296 -0.3653 7.0000 1.0000 -0.1171 5.1025 1.0000 0.0000
+ 3 4 85.4950 114.0081 70.1453 0.5778 -0.1070 1.0000 16.6611 0.2339
+ 0.3474 -0.1948 8.3762 1.0000 -0.1089 5.8148 1.0000 0.0000
+ 4 4 157.7518 67.1322 160.9732 -0.5869 -0.1824 1.0000 12.0000 0.7136
+ 0.8204 -0.1657 10.6490 1.0000 -0.0967 4.5976 1.0000 0.0000
+ 2 3 224.3076 0.0000 0.0000 -0.6280 0.0000 1.0000 6.0000 1.0000
+ 5.0050 1.0000 0.0000 1.0000 -0.0512 5.1982 0.0000 0.0000
+ 2 4 212.1772 0.0000 0.0000 -0.3585 0.0000 1.0000 6.0000 0.3316
+ 10.4316 1.0000 0.0000 1.0000 -0.0658 6.4545 0.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
- 1 2 0.0455 1.7218 10.4236 1.0379 -1.0000 -1.0000
- 2 3 0.0469 1.9185 10.3707 0.9406 -1.0000 -1.0000
- 2 4 0.0999 1.8372 9.6539 0.9692 -1.0000 -1.0000
- 1 3 0.1186 1.9820 9.5927 1.2936 1.1203 1.0805
- 1 4 0.1486 1.8922 9.7989 1.3746 1.2091 1.1427
- 3 4 0.1051 2.0060 10.0691 1.3307 1.1034 1.0060
- 50 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
- 1 1 1 70.0265 13.6338 2.1884 0.0000 0.1676 26.3587 1.0400
- 1 1 2 69.7786 10.3544 8.4326 0.0000 0.1153 0.0000 1.0400
- 2 1 2 74.6020 11.8629 2.9294 0.0000 0.1367 0.0000 1.0400
+ 1 2 0.0464 1.8296 10.1311 1.0029 -1.0000 -1.0000
+ 2 3 0.0375 1.7275 10.8037 0.8813 -1.0000 -1.0000
+ 2 4 0.0509 1.7672 10.4261 0.9990 -1.0000 -1.0000
+ 1 3 0.1036 1.8869 9.5668 1.3590 1.1099 1.1534
+ 1 4 0.1971 1.7356 10.0734 1.2754 1.2113 1.1172
+ 3 4 0.0535 1.6709 10.8180 1.2968 1.1416 1.0167
+ 42 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 74.0317 32.2712 0.9501 0.0000 0.1780 10.5736 1.0400
+ 1 1 2 70.6558 14.3658 5.3224 0.0000 0.0058 0.0000 1.0400
+ 2 1 2 76.7339 14.4217 3.3631 0.0000 0.0127 0.0000 1.0400
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
- 1 1 3 72.9588 16.7105 3.5244 0.0000 1.1127 0.0000 1.1880
- 3 1 3 80.0708 45.0000 2.1487 0.0000 1.1127 -35.0000 1.1880
- 1 1 4 61.5055 45.0000 1.2242 0.0000 1.1127 0.0000 1.1880
- 3 1 4 71.9345 45.0000 1.5052 0.0000 1.1127 0.0000 1.1880
- 4 1 4 51.3604 45.0000 0.6846 0.0000 1.1127 0.0000 1.1880
- 2 1 3 66.6150 13.6403 3.8212 0.0000 0.0755 0.0000 1.0500
- 2 1 4 68.9632 16.3575 3.1449 0.0000 0.0755 0.0000 1.0500
+ 1 1 3 65.3104 6.3897 7.5000 0.0000 0.2000 10.0000 1.8525
+ 3 1 3 71.9855 28.5708 6.4252 0.0000 0.2000 0.0000 1.8525
+ 1 1 4 65.8892 45.0000 1.6598 0.0000 0.2000 10.0000 1.8525
+ 3 1 4 73.1057 25.8227 4.2145 0.0000 0.2000 0.0000 1.8525
+ 4 1 4 65.8759 40.9838 2.4369 0.0000 0.2000 0.0000 1.8525
+ 2 1 3 56.3039 17.3681 5.3095 0.0000 0.9110 0.0000 1.0400
+ 2 1 4 71.5505 11.1820 3.7129 0.0000 0.9110 0.0000 1.0400
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
- 1 3 1 79.1091 45.0000 0.7067 0.0000 0.6142 0.0000 1.0783
- 1 3 3 83.7151 42.6867 0.9699 0.0000 0.6142 0.0000 1.0783
- 1 3 4 79.5876 45.0000 1.1761 0.0000 0.6142 0.0000 1.0783
- 3 3 3 80.0108 38.3716 1.1572 -38.4200 0.6142 0.0000 1.0783
- 3 3 4 81.5614 19.8012 3.9968 0.0000 0.6142 0.0000 1.0783
- 4 3 4 85.3564 36.5858 1.7504 0.0000 0.6142 0.0000 1.0783
- 1 3 2 78.1533 44.7226 1.3136 0.0000 0.1218 0.0000 1.0500
- 2 3 3 84.1057 9.6413 7.5000 0.0000 0.1218 0.0000 1.0500
- 2 3 4 79.4629 44.0409 2.2959 0.0000 0.1218 0.0000 1.0500
- 2 3 2 79.2954 26.3838 2.2044 0.0000 0.1218 0.0000 1.0500
- 1 4 1 66.1477 22.9891 1.5923 0.0000 1.6777 0.0000 1.0500
- 1 4 3 91.9273 38.0207 0.5387 0.0000 1.6777 0.0000 1.0500
- 1 4 4 92.6933 9.9708 1.6094 0.0000 1.6777 0.0000 1.0500
- 3 4 3 73.4749 42.7640 1.7325 -17.5007 1.6777 0.0000 1.0500
- 3 4 4 73.9183 44.8857 1.1980 -0.9193 1.6777 0.0000 1.0500
- 4 4 4 74.0572 15.4709 5.4220 0.0000 1.6777 0.0000 1.0500
- 1 4 2 72.7016 33.4153 1.0224 0.0000 0.0222 0.0000 1.0500
- 2 4 3 82.4368 44.1900 1.9273 0.0000 0.0222 0.0000 1.0500
- 2 4 4 82.6883 39.9831 1.1916 0.0000 0.0222 0.0000 1.0500
- 2 4 2 71.2183 14.4528 3.6870 0.0000 0.0222 0.0000 1.0500
+ 1 3 1 72.3642 37.8942 1.1566 0.0000 0.7472 0.0000 1.2639
+ 1 3 3 90.0000 45.0000 0.5719 0.0000 0.7472 0.0000 1.2639
+ 1 3 4 70.4313 14.4055 7.1593 0.0000 0.7472 0.0000 1.2639
+ 3 3 3 83.8833 23.3345 2.3433 -10.0000 0.7472 0.0000 1.2639
+ 3 3 4 84.0407 45.0000 1.0695 0.0000 0.7472 0.0000 1.2639
+ 4 3 4 73.9966 24.4410 5.2760 0.0000 0.7472 0.0000 1.2639
+ 1 3 2 89.1394 37.0874 0.3849 0.0000 3.0000 0.0000 1.2618
+ 2 3 3 80.7068 5.0854 5.7151 0.0000 3.0000 0.0000 1.2618
+ 2 3 4 76.0238 45.0000 0.8637 0.0000 3.0000 0.0000 1.2618
+ 2 3 2 82.3474 13.5165 3.4896 0.0000 0.3596 0.0000 1.3307
+ 1 4 1 68.4330 19.3525 2.1625 0.0000 1.7325 0.0000 1.0440
+ 1 4 3 86.2893 37.5587 1.2660 0.0000 1.7325 0.0000 1.0440
+ 1 4 4 74.2404 12.0547 7.5000 0.0000 1.7325 0.0000 1.0440
+ 3 4 3 78.5566 43.8492 1.3351 -26.1471 1.7325 40.0000 1.0440
+ 3 4 4 77.4239 33.7297 1.7944 -0.9193 1.7325 0.0000 1.0440
+ 4 4 4 64.9107 17.5558 7.5000 0.0000 1.7325 0.0000 1.0440
+ 1 4 2 90.0000 32.0540 0.7195 0.0000 0.5355 0.0000 2.5279
+ 2 4 3 84.1185 45.0000 1.3826 0.0000 0.5355 0.0000 2.5279
+ 2 4 4 78.7133 24.6250 3.8202 0.0000 0.5355 0.0000 2.5279
+ 2 4 2 56.3036 14.1532 3.3914 0.0000 0.2000 0.0000 2.1689
1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
- 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
- 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
- 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
- 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
- 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
- 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
- 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
- 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
- 1 1 1 1 0.0000 23.2168 0.1811 -4.6220 -1.9387 0.0000 0.0000
- 1 1 1 2 0.0000 45.7984 0.3590 -5.7106 -2.9459 0.0000 0.0000
- 2 1 1 2 0.0000 44.6445 0.3486 -5.1725 -0.8717 0.0000 0.0000
+ 1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000
+ 1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000
+ 2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 0 1 3 0 5.0520 16.7344 0.5590 -3.0181 -2.0000 0.0000 0.0000
+ 0 1 3 0 -0.0002 85.8794 0.3236 -3.8134 -2.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
- 0 3 3 0 0.0115 68.9706 0.8253 -28.4693 0.0000 0.0000 0.0000
- 0 1 4 0 -4.0616 66.2036 0.3855 -4.4414 -2.0000 0.0000 0.0000
+ 0 3 3 0 -0.9667 116.4743 0.0002 -4.9422 0.0000 0.0000 0.0000
+ 0 1 4 0 -0.0069 150.0000 0.4891 -7.4921 -2.0000 0.0000 0.0000
0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
- 0 3 4 0 1.1130 14.8049 0.0231 -10.7175 -2.0000 0.0000 0.0000
- 0 4 4 0 -0.0851 37.4200 0.0107 -3.5209 -2.0000 0.0000 0.0000
- 0 1 1 0 0.0000 0.9305 0.0000 -24.2568 0.0000 0.0000 0.0000
- 4 1 4 4 -3.6064 43.6430 0.0004 -11.5507 -2.0000 0.0000 0.0000
- 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
- 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
- 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
- 3 2 3 2.0431 -6.6813 3.5000 1.7295
- 3 2 4 1.6740 -10.9581 3.5000 1.7295
- 4 2 3 1.4889 -9.6465 3.5000 1.7295
- 4 2 4 1.8324 -8.0074 3.5000 1.7295
- 3 2 5 2.6644 -3.9547 3.5000 1.7295
- 4 2 5 4.0476 -5.7038 3.5000 1.7295
- 5 2 3 2.1126 -4.5790 3.5000 1.7295
- 5 2 4 2.2066 -5.7038 3.5000 1.7295
- 5 2 5 1.9461 -4.0000 3.5000 1.7295
+ 0 3 4 0 1.6745 56.6301 -0.0008 -4.5064 -2.0000 0.0000 0.0000
+ 0 4 4 0 1.1253 75.3447 0.0080 -9.0000 -2.0000 0.0000 0.0000
+ 0 1 1 0 0.0930 18.5962 0.0002 -9.0000 -1.0000 0.0000 0.0000
+ 4 1 4 4 -2.0000 20.8732 -1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 1 1 3 3 -0.0002 21.5452 0.1727 -9.0000 -2.0000 0.0000 0.0000
+ 1 3 3 1 0.0002 79.3777 -1.5000 -5.2139 -2.0000 0.0000 0.0000
+ 3 1 3 3 -1.3476 22.4932 1.5000 -9.0000 -2.0000 0.0000 0.0000
+ 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.0000 -5.0000 3.0000 3.0000
+ 3 2 4 1.7753 -5.0000 3.0000 3.0000
+ 4 2 3 1.3884 -5.0000 3.0000 3.0000
+ 4 2 4 1.6953 -4.0695 3.0000 3.0000