# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 14:53:45 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9RM  9RM  6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one  ligand  28  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9RM
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 9RM  CAA   C  CH3   0  -0.760   3.1919   2.7976  -0.5483
 9RM  OAB   O  O     0  -0.507   3.6556  -2.3132   1.2519
 9RM  FAC   F  F     0  -0.299  -4.7750  -0.5840   0.4053
 9RM  FAD   F  F     0  -0.312  -4.1223   1.4491   0.1379
 9RM  FAE   F  F     0  -0.311  -3.5375   0.3578   1.8928
 9RM  CAF   C  CR16  0  -0.233  -1.3429  -1.7795  -1.5458
 9RM  CAG   C  CR16  0  -0.286  -0.1914  -1.0168  -1.4479
 9RM  CAH   C  CR16  0  -0.279  -2.5050  -1.3893  -0.8950
 9RM  CAI   C  CR16  0  -0.295  -1.3491   0.5303  -0.0053
 9RM  NAJ   N  N     0  -0.211   4.4184   0.9237   0.3847
 9RM  NAK   N  NR16  0  -0.695   2.3369  -0.7076   0.3632
 9RM  NAL   N  NH1   0  -0.751   0.9644   0.9326  -0.5544
 9RM  NAM   N  N     0  -0.385   4.6027  -0.2896   0.8237
 9RM  CAN   C  CR6   0   0.105   3.2752   1.3854  -0.0692
 9RM  CAO   C  CR6   0   0.291  -0.1964   0.1329  -0.6641
 9RM  CAP   C  CR6   0  -0.185  -2.5056  -0.2293  -0.1338
 9RM  CAQ   C  CR6   0   0.646   2.1506   0.5310  -0.0989
 9RM  CAR   C  CR6   0   0.566   3.5680  -1.1673   0.8429
 9RM  CAS   C  CT    0   1.058  -3.7400   0.2408   0.5735
 9RM  HAA   H  HCH3  0   0.275   4.1638   3.2733  -0.4389
 9RM  HAAA  H  HCH3  0   0.258   2.9061   2.8585  -1.6007
 9RM  HAAB  H  HCH3  0   0.256   2.4699   3.3847   0.0243
 9RM  HAF   H  HCR6  0   0.284  -1.3416  -2.6758  -2.1500
 9RM  HAG   H  HCR6  0   0.304   0.6988  -1.3067  -1.9920
 9RM  HAH   H  HCR6  0   0.282  -3.3962  -1.9920  -0.9959
 9RM  HAI   H  HCR6  0   0.296  -1.3292   1.4277   0.6006
 9RM  HNAK  H  HNR6  0   0.439   1.5646  -1.3636   0.4078
 9RM  HNAL  H  HNH1  0   0.449   0.8670   1.9155  -0.7654

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 9RM  CAA  CAN   single    1.494  0.020  1.494
 9RM  OAB  CAR   double    1.220  0.020  1.220
 9RM  FAC  CAS   single    1.334  0.020  1.334
 9RM  FAD  CAS   single    1.340  0.020  1.340
 9RM  FAE  CAS   single    1.340  0.020  1.340
 9RM  CAF  CAG   aromatic  1.385  0.020  1.385
 9RM  CAF  CAH   aromatic  1.388  0.020  1.388
 9RM  CAG  CAO   aromatic  1.391  0.020  1.391
 9RM  CAH  CAP   aromatic  1.387  0.020  1.387
 9RM  CAI  CAO   aromatic  1.386  0.020  1.386
 9RM  CAI  CAP   aromatic  1.390  0.020  1.390
 9RM  NAJ  NAM   double    1.303  0.020  1.303
 9RM  NAJ  CAN   single    1.314  0.020  1.314
 9RM  NAK  CAQ   single    1.335  0.020  1.335
 9RM  NAK  CAR   single    1.399  0.020  1.399
 9RM  NAL  CAO   single    1.414  0.020  1.414
 9RM  NAL  CAQ   single    1.333  0.020  1.333
 9RM  NAM  CAR   single    1.357  0.020  1.357
 9RM  CAN  CAQ   double    1.413  0.020  1.413
 9RM  CAP  CAS   single    1.498  0.020  1.498
 9RM  CAA  HAA   single    0.970  0.020  1.090
 9RM  CAA  HAAA  single    0.970  0.020  1.090
 9RM  CAA  HAAB  single    0.970  0.020  1.090
 9RM  CAF  HAF   single    0.930  0.020  1.080
 9RM  CAG  HAG   single    0.930  0.020  1.080
 9RM  CAH  HAH   single    0.930  0.020  1.080
 9RM  CAI  HAI   single    0.930  0.020  1.080
 9RM  NAK  HNAK  single    0.860  0.020  1.020
 9RM  NAL  HNAL  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 9RM  HAAB  CAA  HAAA  107.58  3.000
 9RM  HAAB  CAA  HAA   107.63  3.000
 9RM  HAAA  CAA  HAA   107.84  3.000
 9RM  HAAB  CAA  CAN   112.14  3.000
 9RM  HAAA  CAA  CAN   112.11  3.000
 9RM  HAA   CAA  CAN   109.35  3.000
 9RM  HAF   CAF  CAH   119.75  3.000
 9RM  HAF   CAF  CAG   119.68  3.000
 9RM  CAH   CAF  CAG   120.55  3.000
 9RM  HAG   CAG  CAO   120.48  3.000
 9RM  HAG   CAG  CAF   120.04  3.000
 9RM  CAO   CAG  CAF   119.47  3.000
 9RM  HAH   CAH  CAP   121.14  3.000
 9RM  HAH   CAH  CAF   119.34  3.000
 9RM  CAP   CAH  CAF   119.52  3.000
 9RM  HAI   CAI  CAP   121.34  3.000
 9RM  HAI   CAI  CAO   119.23  3.000
 9RM  CAP   CAI  CAO   119.44  3.000
 9RM  CAN   NAJ  NAM   124.50  3.000
 9RM  HNAK  NAK  CAR   116.26  3.000
 9RM  HNAK  NAK  CAQ   120.60  3.000
 9RM  CAR   NAK  CAQ   123.12  3.000
 9RM  HNAL  NAL  CAQ   116.78  3.000
 9RM  HNAL  NAL  CAO   117.07  3.000
 9RM  CAQ   NAL  CAO   125.94  3.000
 9RM  CAR   NAM  NAJ   119.94  3.000
 9RM  CAQ   CAN  NAJ   119.17  3.000
 9RM  CAQ   CAN  CAA   121.38  3.000
 9RM  NAJ   CAN  CAA   119.45  3.000
 9RM  NAL   CAO  CAI   118.93  3.000
 9RM  NAL   CAO  CAG   120.54  3.000
 9RM  CAI   CAO  CAG   120.51  3.000
 9RM  CAS   CAP  CAI   118.07  3.000
 9RM  CAS   CAP  CAH   121.44  3.000
 9RM  CAI   CAP  CAH   120.49  3.000
 9RM  CAN   CAQ  NAL   122.25  3.000
 9RM  CAN   CAQ  NAK   116.28  3.000
 9RM  NAL   CAQ  NAK   121.47  3.000
 9RM  NAM   CAR  NAK   116.97  3.000
 9RM  NAM   CAR  OAB   123.89  3.000
 9RM  NAK   CAR  OAB   119.14  3.000
 9RM  CAP   CAS  FAE   111.57  3.000
 9RM  CAP   CAS  FAD   111.38  3.000
 9RM  FAE   CAS  FAD   106.52  3.000
 9RM  CAP   CAS  FAC   112.69  3.000
 9RM  FAE   CAS  FAC   107.18  3.000
 9RM  FAD   CAS  FAC   107.17  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 9RM  CONST_01  CAI   CAO  CAG  CAF    0.00   0.0  0
 9RM  CONST_02  CAI   CAP  CAH  CAF    0.00   0.0  0
 9RM  CONST_03  CAP   CAH  CAF  CAG    0.00   0.0  0
 9RM  CONST_04  CAP   CAI  CAO  CAG    0.00   0.0  0
 9RM  CONST_05  CAO   CAG  CAF  CAH    0.00   0.0  0
 9RM  CONST_06  CAO   CAI  CAP  CAH    0.00   0.0  0
 9RM  CONST_07  NAK   CAR  NAM  NAJ    0.00   0.0  0
 9RM  CONST_08  CAQ   NAK  CAR  NAM    0.00   0.0  0
 9RM  CONST_09  CAR   NAK  CAQ  CAN    0.00   0.0  0
 9RM  CONST_10  NAL   CAO  CAG  CAF  180.00   0.0  0
 9RM  CONST_11  CAS   CAP  CAH  CAF  180.00   0.0  0
 9RM  CONST_12  CAP   CAI  CAO  NAL  180.00   0.0  0
 9RM  CONST_13  CAS   CAP  CAI  CAO  180.00   0.0  0
 9RM  CONST_16  CAO   NAL  CAQ  NAK    0.00   0.0  0
 9RM  CONST_17  CAO   NAL  CAQ  CAN  180.00   0.0  0
 9RM  CONST_18  CAQ   NAK  CAR  OAB  180.00   0.0  0
 9RM  CONST_19  NAJ   NAM  CAR  OAB  180.00   0.0  0
 9RM  CONST_20  CAR   NAK  CAQ  NAL  180.00   0.0  0
 9RM  CONST_21  HAH   CAH  CAF  CAG  180.00   0.0  0
 9RM  CONST_22  HAI   CAI  CAO  CAG  180.00   0.0  0
 9RM  CONST_23  HAG   CAG  CAF  CAH  180.00   0.0  0
 9RM  CONST_24  HAF   CAF  CAG  CAO  180.00   0.0  0
 9RM  CONST_25  HNAK  NAK  CAR  NAM  180.00   0.0  0
 9RM  Var_01    CAH   CAP  CAS  FAC    1.45  30.0  2
 9RM  Var_02    HAA   CAA  CAN  NAJ   -0.23  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 9RM  plan-1  CAF   0.020
 9RM  plan-1  CAG   0.020
 9RM  plan-1  CAH   0.020
 9RM  plan-1  CAI   0.020
 9RM  plan-1  NAL   0.020
 9RM  plan-1  CAO   0.020
 9RM  plan-1  CAP   0.020
 9RM  plan-1  CAS   0.020
 9RM  plan-1  HAF   0.020
 9RM  plan-1  HAG   0.020
 9RM  plan-1  HAH   0.020
 9RM  plan-1  HAI   0.020
 9RM  plan-2  CAA   0.020
 9RM  plan-2  OAB   0.020
 9RM  plan-2  NAJ   0.020
 9RM  plan-2  NAK   0.020
 9RM  plan-2  NAL   0.020
 9RM  plan-2  NAM   0.020
 9RM  plan-2  CAN   0.020
 9RM  plan-2  CAO   0.020
 9RM  plan-2  CAQ   0.020
 9RM  plan-2  CAR   0.020
 9RM  plan-2  HNAK  0.020
 9RM  plan-2  HNAL  0.020

