# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:09:32 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2
#
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
 O8B  O8B  2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide  ligand  48  28  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O8B
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
 O8B  C11   C  CH3   0  -0.688  -6.0460  -2.9230  -0.0381
 O8B  C10   C  CR6   0  -0.005  -6.7744  -1.6137   0.0236
 O8B  C01   C  CR16  0  -0.267  -8.1585  -1.5512   0.0714
 O8B  C03   C  CR16  0  -0.251  -8.8379  -0.3379   0.1238
 O8B  C05   C  CR16  0  -0.239  -8.1163   0.8410   0.1276
 O8B  C07   C  CR16  0  -0.359  -6.7261   0.8137   0.0808
 O8B  C09   C  CR6   0   0.361  -6.0603  -0.4055   0.0313
 O8B  O15   O  O2    0  -0.445  -4.7166  -0.5332  -0.0120
 O8B  C16   C  CH2   0  -0.282  -3.9322   0.6171  -0.0024
 O8B  C19   C  C     0   0.519  -2.4737   0.1895  -0.0292
 O8B  O22   O  O     0  -0.389  -2.1244  -0.9634  -0.0311
 O8B  N20   N  NH1   0  -0.756  -1.6370   1.2660  -0.0490
 O8B  C23   C  CR6   0   0.399  -0.2398   1.2919  -0.0534
 O8B  C24   C  CR16  0  -0.373   0.5533   0.1715  -0.0391
 O8B  C28   C  CR16  0  -0.333   0.3354   2.6044  -0.0732
 O8B  C26   C  CR16  0  -0.260   1.6792   2.8239  -0.0763
 O8B  C30   C  CR56  0   0.197   2.5080   1.6866  -0.0591
 O8B  N34   N  N     0  -0.275   3.8351   1.5654  -0.0542
 O8B  C31   C  CR56  0   0.254   1.9440   0.3926  -0.0416
 O8B  N32   N  N     0  -0.283   2.9465  -0.4871  -0.0266
 O8B  N33   N  NR5   0  -0.237   4.0168   0.2703  -0.0348
 O8B  C35   C  CR6   0   0.392   5.3140  -0.2903  -0.0213
 O8B  C36   C  CR16  0  -0.271   5.4689  -1.6699   0.0131
 O8B  C38   C  CR16  0  -0.261   6.7431  -2.2075   0.0283
 O8B  C40   C  CR6   0   0.113   7.8770  -1.3990   0.0092
 O8B  C45   C  CH3   0  -0.706   9.2518  -1.9984  -0.0006
 O8B  C41   C  CR16  0  -0.267   7.6903  -0.0210  -0.0220
 O8B  C43   C  CR16  0  -0.274   6.4246   0.5403  -0.0380
 O8B  H11   H  HCH3  0   0.242  -5.4427  -3.0056  -0.9432
 O8B  H11A  H  HCH3  0   0.244  -5.3630  -3.0473   0.8032
 O8B  H11B  H  HCH3  0   0.224  -6.7484  -3.7550  -0.0263
 O8B  H01   H  HCR6  0   0.226  -8.7228  -2.4760   0.0677
 O8B  H03   H  HCR6  0   0.232  -9.9185  -0.3218   0.1615
 O8B  H05   H  HCR6  0   0.236  -8.6245   1.7953   0.1681
 O8B  H07   H  HCR6  0   0.255  -6.1845   1.7502   0.0836
 O8B  H16   H  HCH2  0   0.240  -4.1361   1.2588  -0.8701
 O8B  H16A  H  HCH2  0   0.242  -4.1078   1.2272   0.8937
 O8B  HN20  H  HNH1  0   0.379  -2.0798   2.1709  -0.0339
 O8B  H24   H  HCR6  0   0.297   0.1511  -0.8276  -0.0249
 O8B  H28   H  HCR6  0   0.225  -0.3310   3.4591  -0.0862
 O8B  H26   H  HCR6  0   0.244   2.0870   3.8248  -0.0916
 O8B  H36   H  HCR6  0   0.273   4.6028  -2.3149   0.0305
 O8B  H38   H  HCR6  0   0.224   6.8534  -3.2847   0.0569
 O8B  H45   H  HCH3  0   0.241   9.5039  -2.3847  -0.9900
 O8B  H45A  H  HCH3  0   0.232  10.0109  -1.2634   0.2641
 O8B  H45B  H  HCH3  0   0.235   9.3342  -2.8285   0.7009
 O8B  H41   H  HCR6  0   0.224   8.5511   0.6358  -0.0327
 O8B  H43   H  HCR6  0   0.269   6.3023   1.6132  -0.0605

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
 O8B  C10  C11   single    1.500  0.020  1.500
 O8B  C11  H11   single    0.970  0.020  1.090
 O8B  C11  H11A  single    0.970  0.020  1.090
 O8B  C11  H11B  single    0.970  0.020  1.090
 O8B  C09  C10   aromatic  1.403  0.020  1.403
 O8B  C10  C01   aromatic  1.386  0.020  1.386
 O8B  C03  C01   aromatic  1.392  0.020  1.392
 O8B  C01  H01   single    0.930  0.020  1.080
 O8B  C05  C03   aromatic  1.382  0.020  1.382
 O8B  C03  H03   single    0.930  0.020  1.080
 O8B  C07  C05   aromatic  1.391  0.020  1.391
 O8B  C05  H05   single    0.930  0.020  1.080
 O8B  C07  C09   aromatic  1.390  0.020  1.390
 O8B  C07  H07   single    0.930  0.020  1.080
 O8B  O15  C09   single    1.350  0.020  1.350
 O8B  C16  O15   single    1.392  0.020  1.392
 O8B  C19  C16   single    1.520  0.020  1.520
 O8B  C16  H16   single    0.970  0.020  1.090
 O8B  C16  H16A  single    0.970  0.020  1.090
 O8B  O22  C19   double    1.205  0.020  1.205
 O8B  C19  N20   single    1.364  0.020  1.364
 O8B  C23  N20   single    1.397  0.020  1.397
 O8B  N20  HN20  single    0.860  0.020  1.020
 O8B  C24  C23   aromatic  1.373  0.020  1.373
 O8B  C23  C28   aromatic  1.433  0.020  1.433
 O8B  C31  C24   aromatic  1.408  0.020  1.408
 O8B  C24  H24   single    0.930  0.020  1.080
 O8B  C26  C28   aromatic  1.362  0.020  1.362
 O8B  C28  H28   single    0.930  0.020  1.080
 O8B  C30  C26   aromatic  1.407  0.020  1.407
 O8B  C26  H26   single    0.930  0.020  1.080
 O8B  C31  C30   aromatic  1.412  0.020  1.412
 O8B  N34  C30   aromatic  1.333  0.020  1.333
 O8B  N33  N34   aromatic  1.308  0.020  1.308
 O8B  N32  C31   aromatic  1.334  0.020  1.334
 O8B  N32  N33   aromatic  1.311  0.020  1.311
 O8B  C35  N33   single    1.413  0.020  1.413
 O8B  C36  C35   aromatic  1.389  0.020  1.389
 O8B  C35  C43   aromatic  1.387  0.020  1.387
 O8B  C38  C36   aromatic  1.383  0.020  1.383
 O8B  C36  H36   single    0.930  0.020  1.080
 O8B  C38  C40   aromatic  1.393  0.020  1.393
 O8B  C38  H38   single    0.930  0.020  1.080
 O8B  C45  C40   single    1.500  0.020  1.500
 O8B  C40  C41   aromatic  1.391  0.020  1.391
 O8B  C45  H45   single    0.970  0.020  1.090
 O8B  C45  H45A  single    0.970  0.020  1.090
 O8B  C45  H45B  single    0.970  0.020  1.090
 O8B  C41  C43   aromatic  1.385  0.020  1.385
 O8B  C41  H41   single    0.930  0.020  1.080
 O8B  C43  H43   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
 O8B  H11B  C11  H11A  107.97  3.000
 O8B  H11B  C11  H11   107.93  3.000
 O8B  H11A  C11  H11   106.56  3.000
 O8B  H11B  C11  C10   110.70  3.000
 O8B  H11A  C11  C10   111.83  3.000
 O8B  H11   C11  C10   111.64  3.000
 O8B  C09   C10  C01   117.97  3.000
 O8B  C01   C10  C11   121.71  3.000
 O8B  C09   C10  C11   120.32  3.000
 O8B  H01   C01  C03   119.35  3.000
 O8B  H01   C01  C10   118.78  3.000
 O8B  C03   C01  C10   121.87  3.000
 O8B  H03   C03  C05   120.59  3.000
 O8B  H03   C03  C01   120.15  3.000
 O8B  C05   C03  C01   119.27  3.000
 O8B  H05   C05  C07   119.20  3.000
 O8B  H05   C05  C03   120.48  3.000
 O8B  C07   C05  C03   120.32  3.000
 O8B  H07   C07  C09   121.30  3.000
 O8B  H07   C07  C05   118.90  3.000
 O8B  C09   C07  C05   119.80  3.000
 O8B  O15   C09  C07   124.11  3.000
 O8B  O15   C09  C10   115.13  3.000
 O8B  C07   C09  C10   120.77  3.000
 O8B  C16   O15  C09   118.83  3.000
 O8B  H16A  C16  H16   106.88  3.000
 O8B  H16A  C16  C19   108.90  3.000
 O8B  H16   C16  C19   109.18  3.000
 O8B  H16A  C16  O15   112.00  3.000
 O8B  H16   C16  O15   111.88  3.000
 O8B  C19   C16  O15   107.94  3.000
 O8B  N20   C19  O22   125.29  3.000
 O8B  N20   C19  C16   111.53  3.000
 O8B  O22   C19  C16   123.19  3.000
 O8B  HN20  N20  C23   115.01  3.000
 O8B  HN20  N20  C19   116.05  3.000
 O8B  C23   N20  C19   128.92  3.000
 O8B  C28   C23  C24   121.05  3.000
 O8B  C28   C23  N20   114.73  3.000
 O8B  C24   C23  N20   124.22  3.000
 O8B  H24   C24  C31   120.96  3.000
 O8B  H24   C24  C23   122.78  3.000
 O8B  C31   C24  C23   116.25  3.000
 O8B  H28   C28  C26   118.66  3.000
 O8B  H28   C28  C23   118.39  3.000
 O8B  C26   C28  C23   122.94  3.000
 O8B  H26   C26  C30   121.75  3.000
 O8B  H26   C26  C28   121.44  3.000
 O8B  C30   C26  C28   116.80  3.000
 O8B  C31   C30  N34   108.33  3.000
 O8B  N34   C30  C26   131.30  3.000
 O8B  C31   C30  C26   120.37  3.000
 O8B  N33   N34  C30   103.21  3.000
 O8B  N32   C31  C30   107.72  3.000
 O8B  N32   C31  C24   129.70  3.000
 O8B  C30   C31  C24   122.58  3.000
 O8B  N33   N32  C31   103.45  3.000
 O8B  C35   N33  N32   121.33  3.000
 O8B  C35   N33  N34   121.37  3.000
 O8B  N32   N33  N34   117.30  3.000
 O8B  C43   C35  C36   120.39  3.000
 O8B  C43   C35  N33   119.82  3.000
 O8B  C36   C35  N33   119.79  3.000
 O8B  H36   C36  C38   120.43  3.000
 O8B  H36   C36  C35   120.28  3.000
 O8B  C38   C36  C35   119.29  3.000
 O8B  H38   C38  C40   119.66  3.000
 O8B  H38   C38  C36   118.73  3.000
 O8B  C40   C38  C36   121.61  3.000
 O8B  C41   C40  C45   121.26  3.000
 O8B  C41   C40  C38   117.78  3.000
 O8B  C45   C40  C38   120.95  3.000
 O8B  H45B  C45  H45A  107.75  3.000
 O8B  H45B  C45  H45   107.23  3.000
 O8B  H45A  C45  H45   107.34  3.000
 O8B  H45B  C45  C40   111.69  3.000
 O8B  H45A  C45  C40   111.57  3.000
 O8B  H45   C45  C40   111.04  3.000
 O8B  H41   C41  C43   118.73  3.000
 O8B  H41   C41  C40   119.63  3.000
 O8B  C43   C41  C40   121.64  3.000
 O8B  H43   C43  C41   120.43  3.000
 O8B  H43   C43  C35   120.29  3.000
 O8B  C41   C43  C35   119.28  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
 O8B  CONST_01  C05   C07  C09  C10    0.00   0.0  0
 O8B  CONST_02  C05   C03  C01  C10    0.00   0.0  0
 O8B  CONST_03  C07   C09  C10  C01    0.00   0.0  0
 O8B  CONST_04  C07   C05  C03  C01    0.00   0.0  0
 O8B  CONST_05  C09   C10  C01  C03    0.00   0.0  0
 O8B  CONST_06  C09   C07  C05  C03    0.00   0.0  0
 O8B  CONST_07  C30   C31  C24  C23    0.00   0.0  0
 O8B  CONST_08  N32   C31  C24  C23  180.00   0.0  0
 O8B  CONST_09  C30   C26  C28  C23    0.00   0.0  0
 O8B  CONST_10  C26   C28  C23  C24    0.00   0.0  0
 O8B  CONST_11  C26   C30  C31  C24    0.00   0.0  0
 O8B  CONST_12  N34   C30  C31  C24  180.00   0.0  0
 O8B  CONST_13  N33   N32  C31  C24  180.00   0.0  0
 O8B  CONST_14  C31   C24  C23  C28    0.00   0.0  0
 O8B  CONST_15  C31   C30  C26  C28    0.00   0.0  0
 O8B  CONST_16  N34   C30  C26  C28  180.00   0.0  0
 O8B  CONST_17  N32   C31  C30  C26  180.00   0.0  0
 O8B  CONST_18  N33   N34  C30  C26  180.00   0.0  0
 O8B  CONST_19  N33   N32  C31  C30    0.00   0.0  0
 O8B  CONST_20  N32   N33  N34  C30    0.00   0.0  0
 O8B  CONST_21  C35   N33  N34  C30  180.00   0.0  0
 O8B  CONST_22  N32   C31  C30  N34    0.00   0.0  0
 O8B  CONST_23  C31   N32  N33  N34    0.00   0.0  0
 O8B  CONST_24  C36   C35  N33  N34  180.00   0.0  0
 O8B  CONST_25  C43   C35  N33  N34    0.00   0.0  0
 O8B  CONST_26  N33   N34  C30  C31    0.00   0.0  0
 O8B  CONST_27  C35   N33  N32  C31  180.00   0.0  0
 O8B  CONST_28  C36   C35  N33  N32    0.00   0.0  0
 O8B  CONST_29  C43   C35  N33  N32  180.00   0.0  0
 O8B  CONST_30  C38   C36  C35  N33  180.00   0.0  0
 O8B  CONST_31  C41   C43  C35  N33  180.00   0.0  0
 O8B  CONST_32  C40   C38  C36  C35    0.00   0.0  0
 O8B  CONST_33  C40   C41  C43  C35    0.00   0.0  0
 O8B  CONST_34  C41   C43  C35  C36    0.00   0.0  0
 O8B  CONST_35  C41   C40  C38  C36    0.00   0.0  0
 O8B  CONST_36  C43   C35  C36  C38    0.00   0.0  0
 O8B  CONST_37  C43   C41  C40  C38    0.00   0.0  0
 O8B  CONST_38  C07   C09  C10  C11  180.00   0.0  0
 O8B  CONST_39  C03   C01  C10  C11  180.00   0.0  0
 O8B  CONST_40  O15   C09  C10  C01  180.00   0.0  0
 O8B  CONST_41  O15   C09  C07  C05  180.00   0.0  0
 O8B  CONST_42  C31   C24  C23  N20  180.00   0.0  0
 O8B  CONST_43  C26   C28  C23  N20  180.00   0.0  0
 O8B  CONST_44  C45   C40  C38  C36  180.00   0.0  0
 O8B  CONST_45  C43   C41  C40  C45  180.00   0.0  0
 O8B  CONST_46  H07   C07  C09  C10  180.00   0.0  0
 O8B  CONST_47  H03   C03  C01  C10  180.00   0.0  0
 O8B  CONST_48  H05   C05  C03  C01  180.00   0.0  0
 O8B  CONST_49  H01   C01  C03  C05  180.00   0.0  0
 O8B  CONST_50  H26   C26  C28  C23  180.00   0.0  0
 O8B  CONST_51  H28   C28  C23  C24  180.00   0.0  0
 O8B  CONST_52  H24   C24  C23  C28  180.00   0.0  0
 O8B  CONST_53  H36   C36  C35  N33    0.00   0.0  0
 O8B  CONST_54  H43   C43  C35  N33    0.00   0.0  0
 O8B  CONST_55  H38   C38  C36  C35  180.00   0.0  0
 O8B  CONST_56  H41   C41  C43  C35  180.00   0.0  0
 O8B  CONST_57  C24   C23  N20  C19    0.00   0.0  0
 O8B  CONST_58  C28   C23  N20  C19  180.00   0.0  0
 O8B  CONST_59  HN20  N20  C23  C24  180.00   0.0  0
 O8B  CONST_60  C23   N20  C19  C16  180.00   0.0  0
 O8B  CONST_61  C23   N20  C19  O22    0.00   0.0  0
 O8B  Var_01    H11   C11  C10  C01  119.58  30.0  2
 O8B  Var_02    H45   C45  C40  C38   76.29  30.0  2
 O8B  Var_03    C19   C16  O15  C09  178.87  30.0  1
 O8B  Var_04    O22   C19  C16  O15   -1.29  30.0  1

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
 O8B  plan-1  C11   0.020
 O8B  plan-1  C10   0.020
 O8B  plan-1  C01   0.020
 O8B  plan-1  C03   0.020
 O8B  plan-1  C05   0.020
 O8B  plan-1  C07   0.020
 O8B  plan-1  C09   0.020
 O8B  plan-1  O15   0.020
 O8B  plan-1  H01   0.020
 O8B  plan-1  H03   0.020
 O8B  plan-1  H05   0.020
 O8B  plan-1  H07   0.020
 O8B  plan-2  N33   0.020
 O8B  plan-2  C35   0.020
 O8B  plan-2  C36   0.020
 O8B  plan-2  C38   0.020
 O8B  plan-2  C40   0.020
 O8B  plan-2  C45   0.020
 O8B  plan-2  C41   0.020
 O8B  plan-2  C43   0.020
 O8B  plan-2  H36   0.020
 O8B  plan-2  H38   0.020
 O8B  plan-2  H41   0.020
 O8B  plan-2  H43   0.020
 O8B  plan-3  N20   0.020
 O8B  plan-3  C23   0.020
 O8B  plan-3  C24   0.020
 O8B  plan-3  C28   0.020
 O8B  plan-3  C26   0.020
 O8B  plan-3  C30   0.020
 O8B  plan-3  N34   0.020
 O8B  plan-3  C31   0.020
 O8B  plan-3  N32   0.020
 O8B  plan-3  N33   0.020
 O8B  plan-3  C35   0.020
 O8B  plan-3  H24   0.020
 O8B  plan-3  H28   0.020
 O8B  plan-3  H26   0.020
 O8B  plan-4  C16   0.020
 O8B  plan-4  C19   0.020
 O8B  plan-4  O22   0.020
 O8B  plan-4  N20   0.020
 O8B  plan-4  C23   0.020
 O8B  plan-4  HN20  0.020

