# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:16:45 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: (3aS)-3a-hydroxy-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: O[C@@]12CCN(c3ccccc3)C1=Nc4ccccc4C2=O
#
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
 BL7  BL7  (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one  ligand  35  21  .  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_BL7
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
 BL7  O2   O  O     0  -0.376  -2.8500  -2.2423   0.7105
 BL7  C4   C  C     0   0.451  -2.1718  -1.3312   0.2924
 BL7  C3   C  CT    0  -0.086  -0.7521  -1.5561  -0.1990
 BL7  O1   O  OH1   0  -0.629  -0.8271  -1.8507  -1.5836
 BL7  C2   C  CH2   0  -0.461   0.0546  -2.6388   0.4749
 BL7  C1   C  CH2   0  -0.274   1.4908  -2.1876   0.2382
 BL7  N1   N  NT    0  -0.604   1.3961  -0.7298   0.1335
 BL7  C12  C  CR6   0   0.346   2.5527   0.0631   0.1261
 BL7  C17  C  CR16  0  -0.326   3.8024  -0.5653   0.0878
 BL7  C16  C  CR16  0  -0.223   4.9692   0.1820   0.0791
 BL7  C15  C  CR16  0  -0.251   4.9240   1.5672   0.1060
 BL7  C14  C  CR16  0  -0.226   3.6870   2.1928   0.1428
 BL7  C13  C  CR16  0  -0.305   2.5093   1.4617   0.1547
 BL7  C11  C  C     0   0.577   0.1116  -0.3264  -0.0121
 BL7  N2   N  N     0  -0.520  -0.3184   0.8797  -0.0445
 BL7  C10  C  CR6   0   0.261  -1.6950   1.0703  -0.0827
 BL7  C5   C  CR6   0  -0.105  -2.6436   0.0441   0.1065
 BL7  C9   C  CR16  0  -0.300  -2.1598   2.3760  -0.2494
 BL7  C8   C  CR16  0  -0.208  -3.5143   2.6533  -0.2222
 BL7  C7   C  CR16  0  -0.233  -4.4468   1.6382  -0.0185
 BL7  C6   C  CR16  0  -0.253  -4.0069   0.3421   0.1417
 BL7  HO1  H  HOH1  0   0.447  -1.1996  -1.1019  -2.0634
 BL7  H2   H  HCH2  0   0.267  -0.1616  -2.6625   1.5432
 BL7  H2A  H  HCH2  0   0.273  -0.1473  -3.6271   0.0669
 BL7  H1   H  HCH2  0   0.259   2.1337  -2.4647   1.0728
 BL7  H1A  H  HCH2  0   0.253   1.9116  -2.6161  -0.6737
 BL7  H17  H  HCR6  0   0.259   3.8896  -1.6414   0.0530
 BL7  H16  H  HCR6  0   0.240   5.9201  -0.3329   0.0482
 BL7  H15  H  HCR6  0   0.237   5.8353   2.1493   0.0989
 BL7  H14  H  HCR6  0   0.238   3.6283   3.2729   0.1653
 BL7  H13  H  HCR6  0   0.294   1.5628   1.9749   0.1873
 BL7  H9   H  HCR6  0   0.243  -1.4381   3.1700  -0.3862
 BL7  H8   H  HCR6  0   0.246  -3.8502   3.6728  -0.3551
 BL7  H7   H  HCR6  0   0.242  -5.5033   1.8634   0.0053
 BL7  H6   H  HCR6  0   0.247  -4.7184  -0.4577   0.2998

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
 BL7  O2   C4   double    1.210  0.020  1.210
 BL7  C4   C3   single    1.519  0.020  1.519
 BL7  C4   C5   single    1.466  0.020  1.466
 BL7  C3   O1   single    1.418  0.020  1.418
 BL7  C3   C2   single    1.509  0.020  1.509
 BL7  C3   C11  single    1.514  0.020  1.514
 BL7  C2   C1   single    1.524  0.020  1.524
 BL7  C1   N1   single    1.465  0.020  1.465
 BL7  N1   C12  single    1.402  0.020  1.402
 BL7  N1   C11  single    1.354  0.020  1.354
 BL7  C12  C17  aromatic  1.399  0.020  1.399
 BL7  C12  C13  aromatic  1.400  0.020  1.400
 BL7  C17  C16  aromatic  1.386  0.020  1.386
 BL7  C16  C15  aromatic  1.386  0.020  1.386
 BL7  C15  C14  aromatic  1.387  0.020  1.387
 BL7  C14  C13  aromatic  1.386  0.020  1.386
 BL7  C11  N2   double    1.281  0.020  1.281
 BL7  N2   C10  single    1.390  0.020  1.390
 BL7  C10  C5   aromatic  1.410  0.020  1.410
 BL7  C10  C9   aromatic  1.396  0.020  1.396
 BL7  C5   C6   aromatic  1.396  0.020  1.396
 BL7  C9   C8   aromatic  1.383  0.020  1.383
 BL7  C8   C7   aromatic  1.393  0.020  1.393
 BL7  C7   C6   aromatic  1.378  0.020  1.378
 BL7  O1   HO1  single    0.850  0.020  0.980
 BL7  C2   H2   single    0.970  0.020  1.090
 BL7  C2   H2A  single    0.970  0.020  1.090
 BL7  C1   H1   single    0.970  0.020  1.090
 BL7  C1   H1A  single    0.970  0.020  1.090
 BL7  C17  H17  single    0.930  0.020  1.080
 BL7  C16  H16  single    0.930  0.020  1.080
 BL7  C15  H15  single    0.930  0.020  1.080
 BL7  C14  H14  single    0.930  0.020  1.080
 BL7  C13  H13  single    0.930  0.020  1.080
 BL7  C9   H9   single    0.930  0.020  1.080
 BL7  C8   H8   single    0.930  0.020  1.080
 BL7  C7   H7   single    0.930  0.020  1.080
 BL7  C6   H6   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
 BL7  C5   C4   C3   113.50  3.000
 BL7  C5   C4   O2   124.73  3.000
 BL7  C3   C4   O2   121.60  3.000
 BL7  C11  C3   C2   102.86  3.000
 BL7  C11  C3   O1   108.63  3.000
 BL7  C2   C3   O1   108.38  3.000
 BL7  C11  C3   C4   111.90  3.000
 BL7  C2   C3   C4   117.48  3.000
 BL7  O1   C3   C4   107.29  3.000
 BL7  HO1  O1   C3   110.19  3.000
 BL7  H2A  C2   H2   108.11  3.000
 BL7  H2A  C2   C1   112.68  3.000
 BL7  H2   C2   C1   110.21  3.000
 BL7  H2A  C2   C3   112.64  3.000
 BL7  H2   C2   C3   110.32  3.000
 BL7  C1   C2   C3   102.83  3.000
 BL7  H1A  C1   H1   108.21  3.000
 BL7  H1A  C1   N1   110.85  3.000
 BL7  H1   C1   N1   110.25  3.000
 BL7  H1A  C1   C2   112.13  3.000
 BL7  H1   C1   C2   111.22  3.000
 BL7  N1   C1   C2   104.17  3.000
 BL7  C11  N1   C12  127.83  3.000
 BL7  C11  N1   C1   111.44  3.000
 BL7  C12  N1   C1   120.65  3.000
 BL7  C13  C12  C17  118.50  3.000
 BL7  C13  C12  N1   122.64  3.000
 BL7  C17  C12  N1   118.87  3.000
 BL7  H17  C17  C16  117.98  3.000
 BL7  H17  C17  C12  121.36  3.000
 BL7  C16  C17  C12  120.66  3.000
 BL7  H16  C16  C15  120.32  3.000
 BL7  H16  C16  C17  118.92  3.000
 BL7  C15  C16  C17  120.76  3.000
 BL7  H15  C15  C14  120.61  3.000
 BL7  H15  C15  C16  120.68  3.000
 BL7  C14  C15  C16  118.71  3.000
 BL7  H14  C14  C13  118.70  3.000
 BL7  H14  C14  C15  119.95  3.000
 BL7  C13  C14  C15  121.35  3.000
 BL7  H13  C13  C14  119.70  3.000
 BL7  H13  C13  C12  120.27  3.000
 BL7  C14  C13  C12  120.03  3.000
 BL7  N2   C11  N1   126.99  3.000
 BL7  N2   C11  C3   124.75  3.000
 BL7  N1   C11  C3   108.20  3.000
 BL7  C10  N2   C11  117.53  3.000
 BL7  C9   C10  C5   118.21  3.000
 BL7  C9   C10  N2   117.47  3.000
 BL7  C5   C10  N2   124.24  3.000
 BL7  C6   C5   C10  120.33  3.000
 BL7  C6   C5   C4   120.76  3.000
 BL7  C10  C5   C4   118.90  3.000
 BL7  H9   C9   C8   120.58  3.000
 BL7  H9   C9   C10  118.66  3.000
 BL7  C8   C9   C10  120.75  3.000
 BL7  H8   C8   C7   119.79  3.000
 BL7  H8   C8   C9   119.39  3.000
 BL7  C7   C8   C9   120.82  3.000
 BL7  H7   C7   C6   120.37  3.000
 BL7  H7   C7   C8   120.38  3.000
 BL7  C6   C7   C8   119.24  3.000
 BL7  H6   C6   C7   120.14  3.000
 BL7  H6   C6   C5   119.22  3.000
 BL7  C7   C6   C5   120.64  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
 BL7  CONST_01  C15  C16  C17  C12    0.00   0.0  0
 BL7  CONST_02  C15  C14  C13  C12    0.00   0.0  0
 BL7  CONST_03  C14  C13  C12  C17    0.00   0.0  0
 BL7  CONST_04  C14  C15  C16  C17    0.00   0.0  0
 BL7  CONST_05  C13  C12  C17  C16    0.00   0.0  0
 BL7  CONST_06  C13  C14  C15  C16    0.00   0.0  0
 BL7  CONST_07  C7   C6   C5   C10    0.00   0.0  0
 BL7  CONST_08  C7   C8   C9   C10    0.00   0.0  0
 BL7  CONST_09  C8   C9   C10  C5     0.00   0.0  0
 BL7  CONST_10  C8   C7   C6   C5     0.00   0.0  0
 BL7  CONST_11  C6   C5   C10  C9     0.00   0.0  0
 BL7  CONST_12  C6   C7   C8   C9     0.00   0.0  0
 BL7  CONST_13  C16  C17  C12  N1   180.00   0.0  0
 BL7  CONST_14  C14  C13  C12  N1   180.00   0.0  0
 BL7  CONST_15  C1   N1   C11  C3     0.00   0.0  0
 BL7  CONST_16  C12  N1   C11  C3   180.00   0.0  0
 BL7  CONST_17  C10  N2   C11  C3     0.00   0.0  0
 BL7  CONST_18  N2   C11  N1   C1   180.00   0.0  0
 BL7  CONST_19  C10  N2   C11  N1   180.00   0.0  0
 BL7  CONST_20  N2   C11  N1   C12    0.00   0.0  0
 BL7  CONST_21  H6   C6   C5   C4     0.00   0.0  0
 BL7  CONST_22  H17  C17  C12  N1     0.00   0.0  0
 BL7  CONST_23  H13  C13  C12  N1     0.00   0.0  0
 BL7  CONST_24  H16  C16  C17  C12  180.00   0.0  0
 BL7  CONST_25  H14  C14  C13  C12  180.00   0.0  0
 BL7  CONST_26  H15  C15  C16  C17  180.00   0.0  0
 BL7  CONST_27  H9   C9   C10  N2     0.00   0.0  0
 BL7  CONST_28  H8   C8   C9   C10  180.00   0.0  0
 BL7  CONST_29  H7   C7   C6   C5   180.00   0.0  0
 BL7  Var_01    C10  C5   C4   C3   -19.46  30.0  1
 BL7  Var_02    N1   C1   C2   C3    27.96  30.0  1
 BL7  Var_03    C12  N1   C1   C2   169.73  30.0  1
 BL7  Var_04    C17  C12  N1   C1     6.21  30.0  2
 BL7  Var_05    C5   C10  N2   C11    9.62  30.0  1

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
 BL7  chir_01  C3  C4  C2  C11  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
 BL7  plan-1  N1   0.020
 BL7  plan-1  C12  0.020
 BL7  plan-1  C17  0.020
 BL7  plan-1  C16  0.020
 BL7  plan-1  C15  0.020
 BL7  plan-1  C14  0.020
 BL7  plan-1  C13  0.020
 BL7  plan-1  H17  0.020
 BL7  plan-1  H16  0.020
 BL7  plan-1  H15  0.020
 BL7  plan-1  H14  0.020
 BL7  plan-1  H13  0.020
 BL7  plan-2  C4   0.020
 BL7  plan-2  N2   0.020
 BL7  plan-2  C10  0.020
 BL7  plan-2  C5   0.020
 BL7  plan-2  C9   0.020
 BL7  plan-2  C8   0.020
 BL7  plan-2  C7   0.020
 BL7  plan-2  C6   0.020
 BL7  plan-2  H9   0.020
 BL7  plan-2  H8   0.020
 BL7  plan-2  H7   0.020
 BL7  plan-2  H6   0.020
 BL7  plan-3  O2   0.020
 BL7  plan-3  C4   0.020
 BL7  plan-3  C3   0.020
 BL7  plan-3  C5   0.020
 BL7  plan-4  C3   0.020
 BL7  plan-4  C1   0.020
 BL7  plan-4  N1   0.020
 BL7  plan-4  C12  0.020
 BL7  plan-4  C11  0.020
 BL7  plan-4  N2   0.020
 BL7  plan-4  C10  0.020

