# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:05:14 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2ccccc2c1c3nc4ccccc4n5cccc35
#
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
 7M9  7M9  1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol  ligand  38  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7M9
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
 7M9  N01  N  N     0  -0.588  -2.1960   1.1274   0.6630
 7M9  C02  C  CR56  0   0.336  -0.8300   1.2486   0.4595
 7M9  C03  C  CR15  0  -0.396  -0.4214   2.4386   1.0357
 7M9  C04  C  CR15  0  -0.335  -1.5635   3.0339   1.5926
 7M9  C05  C  CR15  0  -0.050  -2.6412   2.2078   1.3495
 7M9  C06  C  CR66  0   0.411  -2.8792   0.0110   0.2053
 7M9  C07  C  CR16  0  -0.325  -4.2503  -0.1548   0.3881
 7M9  C08  C  CR16  0  -0.258  -4.8663  -1.2958  -0.0861
 7M9  C09  C  CR16  0  -0.256  -4.1266  -2.2797  -0.7455
 7M9  C10  C  CR16  0  -0.329  -2.7709  -2.1132  -0.9274
 7M9  C11  C  CR66  0   0.165  -2.1172  -0.9664  -0.4589
 7M9  N12  N  N     0  -0.408  -0.7636  -0.8467  -0.6799
 7M9  C13  C  CR6   0  -0.117   1.2993   0.3549  -0.4870
 7M9  C14  C  CR66  0   0.080   3.6140  -0.3595  -0.0923
 7M9  C15  C  CR6   0   0.321   1.7571   1.3127  -1.3664
 7M9  C16  C  CR6   0   0.074  -0.1565   0.2099  -0.2464
 7M9  O17  O  OH1   0  -0.613   0.9596   2.1583  -2.0447
 7M9  C18  C  CR16  0  -0.269   4.1231  -2.1453   1.4563
 7M9  C19  C  CR16  0  -0.249   2.7494  -2.2768   1.7367
 7M9  C20  C  CR16  0  -0.337   1.8255  -1.4792   1.1147
 7M9  C21  C  CR16  0  -0.306   4.5428  -1.2009   0.5595
 7M9  C22  C  CR66  0   0.132   2.2272  -0.4996   0.1745
 7M9  C23  C  CR16  0  -0.304   4.0377   0.6316  -1.0091
 7M9  C24  C  CR16  0  -0.332   3.1407   1.4480  -1.6273
 7M9  H1   H  HCR5  0   0.263   0.5888   2.8145   1.0615
 7M9  H2   H  HCR5  0   0.265  -1.6090   3.9706   2.1246
 7M9  H3   H  HCR5  0   0.300  -3.6753   2.3238   1.6260
 7M9  H4   H  HCR6  0   0.284  -4.8339   0.5997   0.8982
 7M9  H5   H  HCR6  0   0.269  -5.9307  -1.4232   0.0583
 7M9  H6   H  HCR6  0   0.265  -4.6172  -3.1700  -1.1145
 7M9  H7   H  HCR6  0   0.267  -2.1813  -2.8639  -1.4378
 7M9  H8   H  HOH1  0   0.480   0.0291   2.0342  -1.8234
 7M9  H9   H  HCR6  0   0.257   4.8387  -2.7877   1.9520
 7M9  H10  H  HCR6  0   0.259   2.4185  -3.0180   2.4529
 7M9  H11  H  HCR6  0   0.251   0.7772  -1.6045   1.3482
 7M9  H12  H  HCR6  0   0.257   5.5968  -1.0840   0.3368
 7M9  H13  H  HCR6  0   0.263   5.0952   0.7379  -1.2176
 7M9  H14  H  HCR6  0   0.272   3.4698   2.2045  -2.3286

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
 7M9  C04  C03  aromatic  1.403  0.020  1.403
 7M9  C04  C05  aromatic  1.379  0.020  1.379
 7M9  C03  C02  aromatic  1.384  0.020  1.384
 7M9  C19  C18  aromatic  1.408  0.020  1.408
 7M9  C19  C20  aromatic  1.370  0.020  1.370
 7M9  C05  N01  aromatic  1.355  0.020  1.355
 7M9  C18  C21  aromatic  1.368  0.020  1.368
 7M9  C20  C22  aromatic  1.416  0.020  1.416
 7M9  C21  C14  aromatic  1.413  0.020  1.413
 7M9  C02  N01  aromatic  1.386  0.020  1.386
 7M9  C02  C16  aromatic  1.425  0.020  1.425
 7M9  N01  C06  aromatic  1.387  0.020  1.387
 7M9  C22  C14  aromatic  1.419  0.020  1.419
 7M9  C22  C13  aromatic  1.424  0.020  1.424
 7M9  C14  C23  aromatic  1.415  0.020  1.415
 7M9  C16  C13  single    1.483  0.020  1.483
 7M9  C16  N12  aromatic  1.293  0.020  1.293
 7M9  C13  C15  aromatic  1.378  0.020  1.378
 7M9  C06  C07  aromatic  1.393  0.020  1.393
 7M9  C06  C11  aromatic  1.406  0.020  1.406
 7M9  C07  C08  aromatic  1.381  0.020  1.381
 7M9  C23  C24  aromatic  1.361  0.020  1.361
 7M9  C15  C24  aromatic  1.414  0.020  1.414
 7M9  C15  O17  single    1.346  0.020  1.346
 7M9  N12  C11  aromatic  1.377  0.020  1.377
 7M9  C11  C10  aromatic  1.401  0.020  1.401
 7M9  C08  C09  aromatic  1.396  0.020  1.396
 7M9  C10  C09  aromatic  1.378  0.020  1.378
 7M9  C03  H1   single    0.930  0.020  1.080
 7M9  C04  H2   single    0.930  0.020  1.080
 7M9  C05  H3   single    0.930  0.020  1.080
 7M9  C07  H4   single    0.930  0.020  1.080
 7M9  C08  H5   single    0.930  0.020  1.080
 7M9  C09  H6   single    0.930  0.020  1.080
 7M9  C10  H7   single    0.930  0.020  1.080
 7M9  O17  H8   single    0.850  0.020  0.980
 7M9  C18  H9   single    0.930  0.020  1.080
 7M9  C19  H10  single    0.930  0.020  1.080
 7M9  C20  H11  single    0.930  0.020  1.080
 7M9  C21  H12  single    0.930  0.020  1.080
 7M9  C23  H13  single    0.930  0.020  1.080
 7M9  C24  H14  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
 7M9  C06  N01  C05  130.32  3.000
 7M9  C06  N01  C02  120.50  3.000
 7M9  C05  N01  C02  109.17  3.000
 7M9  C16  C02  C03  133.90  3.000
 7M9  C16  C02  N01  118.33  3.000
 7M9  C03  C02  N01  107.76  3.000
 7M9  H1   C03  C04  127.25  3.000
 7M9  H1   C03  C02  125.90  3.000
 7M9  C04  C03  C02  106.84  3.000
 7M9  H2   C04  C05  125.05  3.000
 7M9  H2   C04  C03  126.78  3.000
 7M9  C05  C04  C03  108.17  3.000
 7M9  H3   C05  C04  129.83  3.000
 7M9  H3   C05  N01  122.11  3.000
 7M9  C04  C05  N01  108.06  3.000
 7M9  C11  C06  C07  120.84  3.000
 7M9  C11  C06  N01  116.65  3.000
 7M9  C07  C06  N01  122.51  3.000
 7M9  H4   C07  C08  119.84  3.000
 7M9  H4   C07  C06  120.66  3.000
 7M9  C08  C07  C06  119.50  3.000
 7M9  H5   C08  C09  120.09  3.000
 7M9  H5   C08  C07  119.38  3.000
 7M9  C09  C08  C07  120.53  3.000
 7M9  H6   C09  C10  120.04  3.000
 7M9  H6   C09  C08  120.06  3.000
 7M9  C10  C09  C08  119.89  3.000
 7M9  H7   C10  C11  118.12  3.000
 7M9  H7   C10  C09  120.95  3.000
 7M9  C11  C10  C09  120.92  3.000
 7M9  N12  C11  C10  118.45  3.000
 7M9  C10  C11  C06  118.30  3.000
 7M9  N12  C11  C06  123.25  3.000
 7M9  C16  N12  C11  118.60  3.000
 7M9  C22  C13  C16  120.37  3.000
 7M9  C16  C13  C15  119.84  3.000
 7M9  C22  C13  C15  119.78  3.000
 7M9  C23  C14  C22  118.92  3.000
 7M9  C23  C14  C21  121.28  3.000
 7M9  C22  C14  C21  119.80  3.000
 7M9  C24  C15  O17  115.25  3.000
 7M9  O17  C15  C13  124.15  3.000
 7M9  C24  C15  C13  120.60  3.000
 7M9  C13  C16  N12  119.10  3.000
 7M9  N12  C16  C02  122.66  3.000
 7M9  C13  C16  C02  118.24  3.000
 7M9  H8   O17  C15  112.04  3.000
 7M9  H9   C18  C21  120.48  3.000
 7M9  H9   C18  C19  119.91  3.000
 7M9  C21  C18  C19  119.61  3.000
 7M9  H10  C19  C20  119.53  3.000
 7M9  H10  C19  C18  119.59  3.000
 7M9  C20  C19  C18  120.88  3.000
 7M9  H11  C20  C22  119.91  3.000
 7M9  H11  C20  C19  119.23  3.000
 7M9  C22  C20  C19  120.86  3.000
 7M9  H12  C21  C18  120.49  3.000
 7M9  H12  C21  C14  118.72  3.000
 7M9  C18  C21  C14  120.79  3.000
 7M9  C20  C22  C14  118.06  3.000
 7M9  C14  C22  C13  119.35  3.000
 7M9  C20  C22  C13  122.59  3.000
 7M9  H13  C23  C24  119.81  3.000
 7M9  H13  C23  C14  119.07  3.000
 7M9  C24  C23  C14  121.13  3.000
 7M9  H14  C24  C23  120.85  3.000
 7M9  H14  C24  C15  118.92  3.000
 7M9  C23  C24  C15  120.22  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
 7M9  CONST_01  C03  C04  C05  N01    0.00  0.0  0
 7M9  CONST_02  C04  C03  C02  N01    0.00  0.0  0
 7M9  CONST_03  C13  C16  C02  N01  180.00  0.0  0
 7M9  CONST_04  N12  C16  C02  N01    0.00  0.0  0
 7M9  CONST_05  C08  C07  C06  N01  180.00  0.0  0
 7M9  CONST_06  N12  C11  C06  N01    0.00  0.0  0
 7M9  CONST_07  C10  C11  C06  N01  180.00  0.0  0
 7M9  CONST_08  C05  C04  C03  C02    0.00  0.0  0
 7M9  CONST_09  C04  C05  N01  C02    0.00  0.0  0
 7M9  CONST_10  C07  C06  N01  C02  180.00  0.0  0
 7M9  CONST_11  C11  C06  N01  C02    0.00  0.0  0
 7M9  CONST_14  C11  N12  C16  C02    0.00  0.0  0
 7M9  CONST_15  C05  N01  C02  C03    0.00  0.0  0
 7M9  CONST_16  C06  N01  C02  C03  180.00  0.0  0
 7M9  CONST_17  C13  C16  C02  C03    0.00  0.0  0
 7M9  CONST_18  N12  C16  C02  C03  180.00  0.0  0
 7M9  CONST_19  C16  C02  C03  C04  180.00  0.0  0
 7M9  CONST_20  C06  N01  C05  C04  180.00  0.0  0
 7M9  CONST_21  C16  C02  N01  C05  180.00  0.0  0
 7M9  CONST_22  C07  C06  N01  C05    0.00  0.0  0
 7M9  CONST_23  C11  C06  N01  C05  180.00  0.0  0
 7M9  CONST_24  C16  C02  N01  C06    0.00  0.0  0
 7M9  CONST_25  C09  C08  C07  C06    0.00  0.0  0
 7M9  CONST_26  C16  N12  C11  C06    0.00  0.0  0
 7M9  CONST_27  C09  C10  C11  C06    0.00  0.0  0
 7M9  CONST_28  N12  C11  C06  C07  180.00  0.0  0
 7M9  CONST_29  C10  C11  C06  C07    0.00  0.0  0
 7M9  CONST_30  C10  C09  C08  C07    0.00  0.0  0
 7M9  CONST_31  C11  C06  C07  C08    0.00  0.0  0
 7M9  CONST_32  C11  C10  C09  C08    0.00  0.0  0
 7M9  CONST_33  N12  C11  C10  C09  180.00  0.0  0
 7M9  CONST_34  C16  N12  C11  C10  180.00  0.0  0
 7M9  CONST_35  C13  C16  N12  C11  180.00  0.0  0
 7M9  CONST_38  C19  C20  C22  C13  180.00  0.0  0
 7M9  CONST_39  C21  C14  C22  C13  180.00  0.0  0
 7M9  CONST_40  C23  C14  C22  C13    0.00  0.0  0
 7M9  CONST_41  C23  C24  C15  C13    0.00  0.0  0
 7M9  CONST_42  C19  C18  C21  C14    0.00  0.0  0
 7M9  CONST_43  C19  C20  C22  C14    0.00  0.0  0
 7M9  CONST_44  C16  C13  C22  C14  180.00  0.0  0
 7M9  CONST_45  C15  C13  C22  C14    0.00  0.0  0
 7M9  CONST_46  C15  C24  C23  C14    0.00  0.0  0
 7M9  CONST_47  C20  C22  C13  C15  180.00  0.0  0
 7M9  CONST_48  C20  C22  C13  C16    0.00  0.0  0
 7M9  CONST_49  C24  C15  C13  C16  180.00  0.0  0
 7M9  CONST_50  C22  C20  C19  C18    0.00  0.0  0
 7M9  CONST_51  C22  C14  C21  C18    0.00  0.0  0
 7M9  CONST_52  C23  C14  C21  C18  180.00  0.0  0
 7M9  CONST_53  C21  C18  C19  C20    0.00  0.0  0
 7M9  CONST_54  C21  C14  C22  C20    0.00  0.0  0
 7M9  CONST_55  C23  C14  C22  C20  180.00  0.0  0
 7M9  CONST_56  C24  C23  C14  C21  180.00  0.0  0
 7M9  CONST_57  C24  C23  C14  C22    0.00  0.0  0
 7M9  CONST_58  C24  C15  C13  C22    0.00  0.0  0
 7M9  CONST_59  O17  C15  C13  C16    0.00  0.0  0
 7M9  CONST_60  C22  C13  C15  O17  180.00  0.0  0
 7M9  CONST_61  C23  C24  C15  O17  180.00  0.0  0
 7M9  CONST_62  H2   C04  C05  N01  180.00  0.0  0
 7M9  CONST_63  H1   C03  C02  N01  180.00  0.0  0
 7M9  CONST_64  H4   C07  C06  N01    0.00  0.0  0
 7M9  CONST_65  H3   C05  N01  C02  180.00  0.0  0
 7M9  CONST_66  H5   C08  C07  C06  180.00  0.0  0
 7M9  CONST_67  H7   C10  C11  C06  180.00  0.0  0
 7M9  CONST_68  H6   C09  C08  C07  180.00  0.0  0
 7M9  CONST_69  H11  C20  C22  C13    0.00  0.0  0
 7M9  CONST_70  H14  C24  C15  C13  180.00  0.0  0
 7M9  CONST_71  H9   C18  C21  C14  180.00  0.0  0
 7M9  CONST_72  H13  C23  C24  C15  180.00  0.0  0
 7M9  CONST_73  H12  C21  C18  C19  180.00  0.0  0
 7M9  CONST_74  H10  C19  C18  C21  180.00  0.0  0

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
 7M9  plan-1  C13  0.020
 7M9  plan-1  C14  0.020
 7M9  plan-1  C15  0.020
 7M9  plan-1  C16  0.020
 7M9  plan-1  O17  0.020
 7M9  plan-1  C18  0.020
 7M9  plan-1  C19  0.020
 7M9  plan-1  C20  0.020
 7M9  plan-1  C21  0.020
 7M9  plan-1  C22  0.020
 7M9  plan-1  C23  0.020
 7M9  plan-1  C24  0.020
 7M9  plan-1  H9   0.020
 7M9  plan-1  H10  0.020
 7M9  plan-1  H11  0.020
 7M9  plan-1  H12  0.020
 7M9  plan-1  H13  0.020
 7M9  plan-1  H14  0.020
 7M9  plan-2  N01  0.020
 7M9  plan-2  C02  0.020
 7M9  plan-2  C03  0.020
 7M9  plan-2  C04  0.020
 7M9  plan-2  C05  0.020
 7M9  plan-2  C06  0.020
 7M9  plan-2  C07  0.020
 7M9  plan-2  C08  0.020
 7M9  plan-2  C09  0.020
 7M9  plan-2  C10  0.020
 7M9  plan-2  C11  0.020
 7M9  plan-2  N12  0.020
 7M9  plan-2  C13  0.020
 7M9  plan-2  C16  0.020
 7M9  plan-2  H1   0.020
 7M9  plan-2  H2   0.020
 7M9  plan-2  H3   0.020
 7M9  plan-2  H4   0.020
 7M9  plan-2  H5   0.020
 7M9  plan-2  H6   0.020
 7M9  plan-2  H7   0.020

