# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:16:34 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2C(=O)[C@]3(O)CCN(c4ccccc4)C3=Nc2c1
#
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
 BL6  BL6  (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one  ligand  38  22  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BL6
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
 BL6  C5    C  CR6   0  -0.114   2.3869  -0.5222  -0.1854
 BL6  C4    C  C     0   0.448   1.7187  -1.8153  -0.3335
 BL6  C3    C  CR5   0  -0.083   0.2903  -1.8236   0.1852
 BL6  C2    C  CH2   0  -0.479  -0.6871  -2.7741  -0.4658
 BL6  C1    C  CH2   0  -0.294  -2.0285  -2.1215  -0.1569
 BL6  C6    C  CR16  0  -0.264   3.7790  -0.4198  -0.2417
 BL6  C8    C  CR6   0   0.116   3.6452   1.9589   0.1157
 BL6  C10   C  CR6   0   0.276   1.6074   0.6362   0.0075
 BL6  C11   C  CR5   0   0.569  -0.3837  -0.4794  -0.0041
 BL6  C12   C  CR6   0   0.339  -2.7350   0.2717  -0.1439
 BL6  C13   C  CR16  0  -0.334  -4.0441  -0.1354   0.1316
 BL6  C14   C  CR16  0  -0.245  -5.0865   0.7777   0.1021
 BL6  C17   C  CR16  0  -0.304  -2.4976   1.6153  -0.4501
 BL6  O2    O  O     0  -0.386   2.2502  -2.8262  -0.7392
 BL6  O1    O  OH1   0  -0.642   0.3452  -2.1203   1.5694
 BL6  N1    N  NR5   0  -0.600  -1.7135  -0.6893  -0.1225
 BL6  C16   C  CR16  0  -0.248  -3.5518   2.5165  -0.4728
 BL6  C15   C  CR16  0  -0.269  -4.8502   2.1111  -0.1990
 BL6  N2    N  N     0  -0.523   0.2186   0.6529  -0.0027
 BL6  C9    C  CR16  0  -0.375   2.2621   1.8615   0.1502
 BL6  C18   C  CH3   0  -0.726   4.3269   3.2806   0.2975
 BL6  C7    C  CR16  0  -0.303   4.4039   0.7982  -0.0863
 BL6  H2    H  HCH2  0   0.277  -0.5223  -2.7985  -1.5438
 BL6  H2A   H  HCH2  0   0.284  -0.6110  -3.7904  -0.0836
 BL6  H1    H  HCH2  0   0.275  -2.7718  -2.3203  -0.9273
 BL6  H1A   H  HCH2  0   0.267  -2.4330  -2.4536   0.8016
 BL6  H6    H  HCR6  0   0.264   4.3694  -1.3137  -0.3986
 BL6  H13   H  HCR6  0   0.281  -4.2652  -1.1637   0.3808
 BL6  H14   H  HCR6  0   0.261  -6.0897   0.4368   0.3214
 BL6  H17   H  HCR6  0   0.288  -1.4990   1.9553  -0.6691
 BL6  HO1   H  HOH1  0   0.464   0.7978  -1.4149   2.0482
 BL6  H16   H  HCR6  0   0.259  -3.3468   3.5517  -0.7133
 BL6  H15   H  HCR6  0   0.257  -5.6647   2.8224  -0.2221
 BL6  H9    H  HCR6  0   0.254   1.6584   2.7513   0.2829
 BL6  H18   H  HCH3  0   0.256   4.8512   3.3132   1.2546
 BL6  H18A  H  HCH3  0   0.252   5.0730   3.4490  -0.4797
 BL6  H18B  H  HCH3  0   0.249   3.6189   4.1073   0.2766
 BL6  H7    H  HCR6  0   0.254   5.4843   0.8608  -0.1220

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
 BL6  C5   C4    single    1.463  0.020  1.463
 BL6  C5   C6    aromatic  1.397  0.020  1.397
 BL6  C5   C10   aromatic  1.409  0.020  1.409
 BL6  C4   C3    single    1.520  0.020  1.520
 BL6  C4   O2    double    1.212  0.020  1.212
 BL6  C3   C2    single    1.511  0.020  1.511
 BL6  C3   C11   single    1.516  0.020  1.516
 BL6  C3   O1    single    1.417  0.020  1.417
 BL6  C2   C1    single    1.523  0.020  1.523
 BL6  C2   H2    single    0.970  0.020  1.090
 BL6  C2   H2A   single    0.970  0.020  1.090
 BL6  C1   N1    single    1.467  0.020  1.467
 BL6  C1   H1    single    0.970  0.020  1.090
 BL6  C1   H1A   single    0.970  0.020  1.090
 BL6  C6   C7    aromatic  1.378  0.020  1.378
 BL6  C6   H6    single    0.930  0.020  1.080
 BL6  C8   C9    aromatic  1.387  0.020  1.387
 BL6  C8   C18   single    1.498  0.020  1.498
 BL6  C8   C7    aromatic  1.401  0.020  1.401
 BL6  C10  N2    single    1.389  0.020  1.389
 BL6  C10  C9    aromatic  1.397  0.020  1.397
 BL6  C11  N1    single    1.351  0.020  1.351
 BL6  C11  N2    double    1.283  0.020  1.283
 BL6  C12  C13   aromatic  1.398  0.020  1.398
 BL6  C12  C17   aromatic  1.398  0.020  1.398
 BL6  C12  N1    single    1.403  0.020  1.403
 BL6  C13  C14   aromatic  1.386  0.020  1.386
 BL6  C13  H13   single    0.930  0.020  1.080
 BL6  C14  C15   aromatic  1.387  0.020  1.387
 BL6  C14  H14   single    0.930  0.020  1.080
 BL6  C17  C16   aromatic  1.387  0.020  1.387
 BL6  C17  H17   single    0.930  0.020  1.080
 BL6  O1   HO1   single    0.850  0.020  0.980
 BL6  C16  C15   aromatic  1.388  0.020  1.388
 BL6  C16  H16   single    0.930  0.020  1.080
 BL6  C15  H15   single    0.930  0.020  1.080
 BL6  C9   H9    single    0.930  0.020  1.080
 BL6  C18  H18   single    0.970  0.020  1.090
 BL6  C18  H18A  single    0.970  0.020  1.090
 BL6  C18  H18B  single    0.970  0.020  1.090
 BL6  C7   H7    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
 BL6  C10   C5   C6    119.76  3.000
 BL6  C10   C5   C4    119.19  3.000
 BL6  C6    C5   C4    121.05  3.000
 BL6  O2    C4   C3    121.46  3.000
 BL6  O2    C4   C5    124.81  3.000
 BL6  C3    C4   C5    113.55  3.000
 BL6  O1    C3   C11   108.97  3.000
 BL6  O1    C3   C2    108.32  3.000
 BL6  C11   C3   C2    102.50  3.000
 BL6  O1    C3   C4    107.35  3.000
 BL6  C11   C3   C4    111.75  3.000
 BL6  C2    C3   C4    117.67  3.000
 BL6  H2A   C2   H2    108.40  3.000
 BL6  H2A   C2   C1    112.97  3.000
 BL6  H2    C2   C1    110.06  3.000
 BL6  H2A   C2   C3    113.01  3.000
 BL6  H2    C2   C3    110.01  3.000
 BL6  C1    C2   C3    102.28  3.000
 BL6  H1A   C1   H1    108.22  3.000
 BL6  H1A   C1   N1    110.85  3.000
 BL6  H1    C1   N1    109.97  3.000
 BL6  H1A   C1   C2    111.96  3.000
 BL6  H1    C1   C2    112.29  3.000
 BL6  N1    C1   C2    103.53  3.000
 BL6  H6    C6   C7    119.92  3.000
 BL6  H6    C6   C5    119.26  3.000
 BL6  C7    C6   C5    120.81  3.000
 BL6  C7    C8   C18   120.12  3.000
 BL6  C7    C8   C9    119.03  3.000
 BL6  C18   C8   C9    120.85  3.000
 BL6  C9    C10  N2    117.32  3.000
 BL6  C9    C10  C5    118.41  3.000
 BL6  N2    C10  C5    124.18  3.000
 BL6  N2    C11  N1    126.82  3.000
 BL6  N2    C11  C3    125.03  3.000
 BL6  N1    C11  C3    108.11  3.000
 BL6  N1    C12  C17   122.55  3.000
 BL6  N1    C12  C13   118.64  3.000
 BL6  C17   C12  C13   118.80  3.000
 BL6  H13   C13  C14   118.54  3.000
 BL6  H13   C13  C12   120.92  3.000
 BL6  C14   C13  C12   120.54  3.000
 BL6  H14   C14  C15   120.31  3.000
 BL6  H14   C14  C13   119.04  3.000
 BL6  C15   C14  C13   120.65  3.000
 BL6  H17   C17  C16   119.74  3.000
 BL6  H17   C17  C12   120.34  3.000
 BL6  C16   C17  C12   119.93  3.000
 BL6  HO1   O1   C3    110.47  3.000
 BL6  C12   N1   C11   127.70  3.000
 BL6  C12   N1   C1    120.81  3.000
 BL6  C11   N1   C1    111.41  3.000
 BL6  H16   C16  C15   120.03  3.000
 BL6  H16   C16  C17   118.76  3.000
 BL6  C15   C16  C17   121.21  3.000
 BL6  H15   C15  C16   120.55  3.000
 BL6  H15   C15  C14   120.56  3.000
 BL6  C16   C15  C14   118.88  3.000
 BL6  C11   N2   C10   117.32  3.000
 BL6  H9    C9   C10   118.16  3.000
 BL6  H9    C9   C8    120.07  3.000
 BL6  C10   C9   C8    121.77  3.000
 BL6  H18B  C18  H18A  108.31  3.000
 BL6  H18B  C18  H18   107.85  3.000
 BL6  H18A  C18  H18   106.95  3.000
 BL6  H18B  C18  C8    111.81  3.000
 BL6  H18A  C18  C8    111.16  3.000
 BL6  H18   C18  C8    110.56  3.000
 BL6  H7    C7   C8    119.80  3.000
 BL6  H7    C7   C6    120.00  3.000
 BL6  C8    C7   C6    120.19  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
 BL6  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 BL6  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 BL6  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 BL6  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 BL6  CONST_05  C7   C6   C5   C10     0.00   0.0  0
 BL6  CONST_06  C7   C8   C9   C10     0.00   0.0  0
 BL6  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 BL6  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 BL6  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 BL6  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 BL6  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 BL6  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 BL6  CONST_13  N1   C12  C13  C14   180.00   0.0  0
 BL6  CONST_14  C16  C17  C12  N1    180.00   0.0  0
 BL6  CONST_15  C1   N1   C11  C3      0.00   0.0  0
 BL6  CONST_16  C12  N1   C11  C3    180.00   0.0  0
 BL6  CONST_17  C10  N2   C11  C3      0.00   0.0  0
 BL6  CONST_18  N2   C11  N1   C1    180.00   0.0  0
 BL6  CONST_19  N1   C11  N2   C10   180.00   0.0  0
 BL6  CONST_20  N2   C11  N1   C12     0.00   0.0  0
 BL6  CONST_21  C18  C8   C7   C6    180.00   0.0  0
 BL6  CONST_22  C18  C8   C9   C10   180.00   0.0  0
 BL6  CONST_23  H7   C7   C6   C5    180.00   0.0  0
 BL6  CONST_24  H9   C9   C10  C5    180.00   0.0  0
 BL6  CONST_25  H6   C6   C5   C4      0.00   0.0  0
 BL6  CONST_26  H14  C14  C13  C12   180.00   0.0  0
 BL6  CONST_27  H16  C16  C17  C12   180.00   0.0  0
 BL6  CONST_28  H17  C17  C12  C13   180.00   0.0  0
 BL6  CONST_29  H15  C15  C14  C13   180.00   0.0  0
 BL6  CONST_30  H13  C13  C12  C17   180.00   0.0  0
 BL6  Var_01    C6   C5   C4   C3    161.48  30.0  1
 BL6  Var_02    N1   C1   C2   C3     31.14  30.0  1
 BL6  Var_03    C11  N1   C1   C2    -16.58  30.0  1
 BL6  Var_04    C13  C12  N1   C1     15.55  30.0  3
 BL6  Var_05    C9   C10  N2   C11  -173.46  30.0  1
 BL6  Var_06    H18  C18  C8   C9    110.32  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BL6  chir_01  C3  C2  C11  C4  positiv

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
 BL6  plan-1  C12  0.020
 BL6  plan-1  C13  0.020
 BL6  plan-1  C14  0.020
 BL6  plan-1  C17  0.020
 BL6  plan-1  N1   0.020
 BL6  plan-1  C16  0.020
 BL6  plan-1  C15  0.020
 BL6  plan-1  H13  0.020
 BL6  plan-1  H14  0.020
 BL6  plan-1  H17  0.020
 BL6  plan-1  H16  0.020
 BL6  plan-1  H15  0.020
 BL6  plan-2  C5   0.020
 BL6  plan-2  C4   0.020
 BL6  plan-2  C6   0.020
 BL6  plan-2  C8   0.020
 BL6  plan-2  C10  0.020
 BL6  plan-2  N2   0.020
 BL6  plan-2  C9   0.020
 BL6  plan-2  C18  0.020
 BL6  plan-2  C7   0.020
 BL6  plan-2  H6   0.020
 BL6  plan-2  H9   0.020
 BL6  plan-2  H7   0.020
 BL6  plan-3  C5   0.020
 BL6  plan-3  C4   0.020
 BL6  plan-3  C3   0.020
 BL6  plan-3  O2   0.020
 BL6  plan-4  C3   0.020
 BL6  plan-4  C1   0.020
 BL6  plan-4  C10  0.020
 BL6  plan-4  C11  0.020
 BL6  plan-4  C12  0.020
 BL6  plan-4  N1   0.020
 BL6  plan-4  N2   0.020

