# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 15:28:51 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
#
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
 08H  08H  8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine  ligand  35  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_08H
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
 08H  CAS   C   CR6   0  -0.024  -0.0490   0.3692  -0.4114
 08H  CAJ   C   CR16  0  -0.245  -1.0174   1.3515  -0.6126
 08H  CAP   C   CR6   0  -0.022  -0.6963   2.6880  -0.4761
 08H  CLAB  CL  CL    0  -0.106  -1.9117   3.8852  -0.7440
 08H  CAH   C   CR16  0  -0.215   0.5882   3.0806  -0.1311
 08H  CAI   C   CR16  0  -0.271   1.5587   2.1155   0.0594
 08H  CAU   C   CR6   0   0.326   1.2494   0.7676  -0.0756
 08H  NAV   N   NR5   0  -0.590   2.2542  -0.2004   0.0985
 08H  CAR   C   CR5   0   0.400   3.2517  -0.2914   1.0302
 08H  CAA   C   CH3   0  -0.760   3.4488   0.6292   2.1749
 08H  NAM   N   N     0  -0.333   3.9790  -1.3372   0.7662
 08H  NAN   N   N     0  -0.322   3.4750  -1.9500  -0.3384
 08H  CAT   C   CR5   0   0.383   2.4474  -1.2672  -0.7304
 08H  CAK   C   CH2   0  -0.440   1.4832  -1.5594  -1.8187
 08H  NAL   N   N     0  -0.343   0.2139  -1.9308  -1.2211
 08H  CAO   C   C     0   0.242  -0.4493  -1.0548  -0.5820
 08H  CAQ   C   CR6   0   0.030  -1.7413  -1.4683   0.0171
 08H  CAF   C   CR16  0  -0.282  -2.5137  -2.4481  -0.6062
 08H  CAD   C   CR16  0  -0.242  -3.7063  -2.8660  -0.0381
 08H  CAC   C   CR16  0  -0.255  -4.1352  -2.3214   1.1669
 08H  CAE   C   CR16  0  -0.239  -3.3675  -1.3525   1.7981
 08H  CAG   C   CR16  0  -0.283  -2.1804  -0.9220   1.2228
 08H  H1    H   HCR6  0   0.298  -2.0235   1.0619  -0.8837
 08H  H2    H   HCR6  0   0.299   0.8397   4.1269  -0.0291
 08H  H3    H   HCR6  0   0.295   2.5678   2.4259   0.2904
 08H  H4    H   HCH3  0   0.269   2.5013   0.9077   2.6354
 08H  H5    H   HCH3  0   0.283   4.0638   0.1350   2.9232
 08H  H6    H   HCH3  0   0.271   3.9606   1.5447   1.8777
 08H  H7    H   HCH2  0   0.279   1.3844  -0.6907  -2.4814
 08H  H8    H   HCH2  0   0.290   1.8581  -2.3896  -2.4136
 08H  H12   H   HCR6  0   0.258  -2.1828  -2.8722  -1.5450
 08H  H13   H   HCR6  0   0.262  -4.3050  -3.6163  -0.5375
 08H  H14   H   HCR6  0   0.263  -5.0660  -2.6505   1.6102
 08H  H15   H   HCR6  0   0.263  -3.6901  -0.9293   2.7400
 08H  H16   H   HCR6  0   0.262  -1.5880  -0.1693   1.7275

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
 08H  CAE  CAC   aromatic  1.388  0.020  1.388
 08H  CAE  CAG   aromatic  1.388  0.020  1.388
 08H  CAC  CAD   aromatic  1.390  0.020  1.390
 08H  CAG  CAQ   aromatic  1.395  0.020  1.395
 08H  CAD  CAF   aromatic  1.385  0.020  1.385
 08H  CAQ  CAF   aromatic  1.395  0.020  1.395
 08H  CAQ  CAO   single    1.483  0.020  1.483
 08H  NAL  CAO   double    1.271  0.020  1.271
 08H  NAL  CAK   single    1.451  0.020  1.451
 08H  CAO  CAS   single    1.489  0.020  1.489
 08H  CAK  CAT   single    1.483  0.020  1.483
 08H  CAS  CAJ   aromatic  1.394  0.020  1.394
 08H  CAS  CAU   aromatic  1.399  0.020  1.399
 08H  CAJ  CAP   aromatic  1.381  0.020  1.381
 08H  CAT  NAN   aromatic  1.295  0.020  1.295
 08H  CAT  NAV   aromatic  1.365  0.020  1.365
 08H  NAN  NAM   aromatic  1.360  0.020  1.360
 08H  NAV  CAU   aromatic  1.406  0.020  1.406
 08H  NAV  CAR   aromatic  1.368  0.020  1.368
 08H  CAU  CAI   aromatic  1.390  0.020  1.390
 08H  CAP  CLAB  single    1.727  0.020  1.727
 08H  CAP  CAH   aromatic  1.387  0.020  1.387
 08H  NAM  CAR   aromatic  1.301  0.020  1.301
 08H  CAR  CAA   single    1.482  0.020  1.482
 08H  CAI  CAH   aromatic  1.382  0.020  1.382
 08H  CAJ  H1    single    0.930  0.020  1.080
 08H  CAH  H2    single    0.930  0.020  1.080
 08H  CAI  H3    single    0.930  0.020  1.080
 08H  CAA  H4    single    0.970  0.020  1.090
 08H  CAA  H5    single    0.970  0.020  1.090
 08H  CAA  H6    single    0.970  0.020  1.090
 08H  CAK  H7    single    0.970  0.020  1.090
 08H  CAK  H8    single    0.970  0.020  1.090
 08H  CAF  H12   single    0.930  0.020  1.080
 08H  CAD  H13   single    0.930  0.020  1.080
 08H  CAC  H14   single    0.930  0.020  1.080
 08H  CAE  H15   single    0.930  0.020  1.080
 08H  CAG  H16   single    0.930  0.020  1.080

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
 08H  CAO   CAS  CAU   123.32  3.000
 08H  CAU   CAS  CAJ   118.60  3.000
 08H  CAO   CAS  CAJ   118.08  3.000
 08H  H1    CAJ  CAP   120.01  3.000
 08H  H1    CAJ  CAS   119.59  3.000
 08H  CAP   CAJ  CAS   120.40  3.000
 08H  CAH   CAP  CLAB  119.62  3.000
 08H  CAH   CAP  CAJ   120.92  3.000
 08H  CLAB  CAP  CAJ   119.46  3.000
 08H  H2    CAH  CAI   119.97  3.000
 08H  H2    CAH  CAP   120.87  3.000
 08H  CAI   CAH  CAP   119.15  3.000
 08H  H3    CAI  CAU   120.48  3.000
 08H  H3    CAI  CAH   118.99  3.000
 08H  CAU   CAI  CAH   120.52  3.000
 08H  NAV   CAU  CAI   119.79  3.000
 08H  CAI   CAU  CAS   120.40  3.000
 08H  NAV   CAU  CAS   119.79  3.000
 08H  CAT   NAV  CAR   104.98  3.000
 08H  CAR   NAV  CAU   130.63  3.000
 08H  CAT   NAV  CAU   124.34  3.000
 08H  NAM   CAR  CAA   125.57  3.000
 08H  CAA   CAR  NAV   125.57  3.000
 08H  NAM   CAR  NAV   108.84  3.000
 08H  H6    CAA  H5    107.68  3.000
 08H  H6    CAA  H4    107.99  3.000
 08H  H5    CAA  H4    108.49  3.000
 08H  H6    CAA  CAR   111.93  3.000
 08H  H5    CAA  CAR   108.93  3.000
 08H  H4    CAA  CAR   111.69  3.000
 08H  NAN   NAM  CAR   108.66  3.000
 08H  CAT   NAN  NAM   107.60  3.000
 08H  CAK   CAT  NAN   129.37  3.000
 08H  NAN   CAT  NAV   109.93  3.000
 08H  CAK   CAT  NAV   120.51  3.000
 08H  H8    CAK  H7    107.76  3.000
 08H  H8    CAK  NAL   109.34  3.000
 08H  H7    CAK  NAL   111.87  3.000
 08H  H8    CAK  CAT   109.12  3.000
 08H  H7    CAK  CAT   110.24  3.000
 08H  NAL   CAK  CAT   108.47  3.000
 08H  CAO   NAL  CAK   119.15  3.000
 08H  CAQ   CAO  NAL   117.75  3.000
 08H  NAL   CAO  CAS   125.20  3.000
 08H  CAQ   CAO  CAS   117.04  3.000
 08H  CAG   CAQ  CAF   119.16  3.000
 08H  CAF   CAQ  CAO   119.85  3.000
 08H  CAG   CAQ  CAO   120.96  3.000
 08H  H12   CAF  CAD   120.05  3.000
 08H  H12   CAF  CAQ   119.59  3.000
 08H  CAD   CAF  CAQ   120.35  3.000
 08H  H13   CAD  CAC   120.06  3.000
 08H  H13   CAD  CAF   119.75  3.000
 08H  CAC   CAD  CAF   120.19  3.000
 08H  H14   CAC  CAE   120.11  3.000
 08H  H14   CAC  CAD   120.09  3.000
 08H  CAE   CAC  CAD   119.80  3.000
 08H  H15   CAE  CAG   119.65  3.000
 08H  H15   CAE  CAC   120.26  3.000
 08H  CAG   CAE  CAC   120.08  3.000
 08H  H16   CAG  CAE   119.38  3.000
 08H  H16   CAG  CAQ   120.20  3.000
 08H  CAE   CAG  CAQ   120.41  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
 08H  CONST_01  CAH   CAP  CAJ  CAS     0.00   0.0  0
 08H  CONST_02  CAI   CAH  CAP  CAJ     0.00   0.0  0
 08H  CONST_03  CAU   CAI  CAH  CAP     0.00   0.0  0
 08H  CONST_04  NAN   NAM  CAR  NAV     0.00   0.0  0
 08H  CONST_05  CAT   NAN  NAM  CAR     0.00   0.0  0
 08H  CONST_06  CAC   CAE  CAG  CAQ     0.00   0.0  0
 08H  CONST_07  CAC   CAD  CAF  CAQ     0.00   0.0  0
 08H  CONST_08  CAE   CAC  CAD  CAF     0.00   0.0  0
 08H  CONST_09  CAE   CAG  CAQ  CAF     0.00   0.0  0
 08H  CONST_10  CAG   CAE  CAC  CAD     0.00   0.0  0
 08H  CONST_11  CAG   CAQ  CAF  CAD     0.00   0.0  0
 08H  CONST_12  CAE   CAG  CAQ  CAO   180.00   0.0  0
 08H  CONST_13  CAD   CAF  CAQ  CAO   180.00   0.0  0
 08H  CONST_14  CLAB  CAP  CAJ  CAS   180.00   0.0  0
 08H  CONST_15  CAI   CAH  CAP  CLAB  180.00   0.0  0
 08H  CONST_16  NAN   NAM  CAR  CAA   180.00   0.0  0
 08H  CONST_17  H2    CAH  CAP  CAJ   180.00   0.0  0
 08H  CONST_18  H3    CAI  CAH  CAP   180.00   0.0  0
 08H  CONST_19  H1    CAJ  CAP  CAH   180.00   0.0  0
 08H  CONST_20  H16   CAG  CAQ  CAO     0.00   0.0  0
 08H  CONST_21  H12   CAF  CAQ  CAO     0.00   0.0  0
 08H  CONST_22  H15   CAE  CAG  CAQ   180.00   0.0  0
 08H  CONST_23  H13   CAD  CAF  CAQ   180.00   0.0  0
 08H  CONST_24  H14   CAC  CAD  CAF   180.00   0.0  0
 08H  Var_01    H4    CAA  CAR  NAV    40.10  30.0  2

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
 08H  plan-1  CAO   0.020
 08H  plan-1  CAQ   0.020
 08H  plan-1  CAF   0.020
 08H  plan-1  CAD   0.020
 08H  plan-1  CAC   0.020
 08H  plan-1  CAE   0.020
 08H  plan-1  CAG   0.020
 08H  plan-1  H12   0.020
 08H  plan-1  H13   0.020
 08H  plan-1  H14   0.020
 08H  plan-1  H15   0.020
 08H  plan-1  H16   0.020
 08H  plan-2  CAU   0.020
 08H  plan-2  NAV   0.020
 08H  plan-2  CAR   0.020
 08H  plan-2  CAA   0.020
 08H  plan-2  NAM   0.020
 08H  plan-2  NAN   0.020
 08H  plan-2  CAT   0.020
 08H  plan-2  CAK   0.020
 08H  plan-3  CAS   0.020
 08H  plan-3  CAJ   0.020
 08H  plan-3  CAP   0.020
 08H  plan-3  CLAB  0.020
 08H  plan-3  CAH   0.020
 08H  plan-3  CAI   0.020
 08H  plan-3  CAU   0.020
 08H  plan-3  NAV   0.020
 08H  plan-3  CAO   0.020
 08H  plan-3  H1    0.020
 08H  plan-3  H2    0.020
 08H  plan-3  H3    0.020

