# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:58:52 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2[nH]c3cc(c4ccccc4)c5C(=O)NC(=O)c5c3c2c1
#
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
 824  824  9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione  ligand  37  25  .  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_824
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
 824  O3   O  OH1   0  -0.663   6.0730  -0.7221  -0.1039
 824  C19  C  CR6   0   0.350   4.9545   0.0696  -0.0694
 824  C20  C  CR16  0  -0.318   5.1024   1.4626  -0.1448
 824  C18  C  CR16  0  -0.275   4.0052   2.3023  -0.1631
 824  C16  C  CR56  0   0.344   2.7451   1.7195  -0.1006
 824  C15  C  CR56  0   0.045   2.5769   0.3226  -0.0236
 824  C17  C  CR16  0  -0.480   3.6994  -0.5074  -0.0075
 824  C13  C  CR56  0   0.155   1.1552   0.0956   0.0121
 824  C14  C  CR56  0   0.376   0.5396   1.3761  -0.0445
 824  N2   N  NR15  0  -0.781   1.5117   2.3227  -0.1087
 824  C4   C  CR6   0  -0.127   0.2947  -0.9857   0.0872
 824  C5   C  C     0   0.531   0.5785  -2.4382   0.2044
 824  O1   O  O     0  -0.395   1.6455  -3.0024   0.2191
 824  C3   C  CR6   0  -0.140  -1.0844  -0.8111   0.0890
 824  C6   C  C     0   0.557  -1.7053  -2.1467   0.2592
 824  O2   O  O     0  -0.387  -2.8666  -2.4504   0.3655
 824  N1   N  NH1   0  -0.731  -0.6508  -3.0452   0.3009
 824  C2   C  CR6   0   0.048  -1.6820   0.4516   0.0103
 824  C1   C  CR16  0  -0.347  -0.8397   1.5569  -0.0459
 824  C7   C  CR6   0   0.061  -3.1450   0.6601  -0.0330
 824  C8   C  CR16  0  -0.278  -3.7563   1.5061   0.8902
 824  C9   C  CR16  0  -0.223  -5.1229   1.7444   0.8307
 824  C10  C  CR16  0  -0.244  -5.8904   1.1478  -0.1598
 824  C11  C  CR16  0  -0.229  -5.2854   0.3104  -1.0895
 824  C12  C  CR16  0  -0.250  -3.9227   0.0647  -1.0246
 824  HO3  H  HOH1  0   0.450   6.3581  -0.9246   0.7938
 824  H20  H  HCR6  0   0.249   6.0992   1.8822  -0.1992
 824  H18  H  HCR6  0   0.239   4.1271   3.3757  -0.2234
 824  H17  H  HCR6  0   0.263   3.5953  -1.5818   0.0437
 824  HN2  H  HNR5  0   0.383   1.3516   3.3156  -0.1620
 824  HN1  H  HNH1  0   0.398  -0.7766  -4.0430   0.3984
 824  H1   H  HCR6  0   0.243  -1.2557   2.5543  -0.1160
 824  H8   H  HCR6  0   0.237  -3.1626   1.9702   1.6683
 824  H9   H  HCR6  0   0.240  -5.5867   2.3960   1.5599
 824  H10  H  HCR6  0   0.238  -6.9548   1.3365  -0.2105
 824  H11  H  HCR6  0   0.231  -5.8764  -0.1512  -1.8697
 824  H12  H  HCR6  0   0.228  -3.4571  -0.5765  -1.7619

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
 824  O3   C19  single    1.371  0.020  1.371
 824  O3   HO3  single    0.850  0.020  0.980
 824  C19  C20  aromatic  1.403  0.020  1.403
 824  C19  C17  aromatic  1.383  0.020  1.383
 824  C20  C18  aromatic  1.382  0.020  1.382
 824  C20  H20  single    0.930  0.020  1.080
 824  C18  C16  aromatic  1.390  0.020  1.390
 824  C18  H18  single    0.930  0.020  1.080
 824  C16  C15  aromatic  1.409  0.020  1.409
 824  C16  N2   aromatic  1.373  0.020  1.373
 824  C15  C17  aromatic  1.396  0.020  1.396
 824  C15  C13  aromatic  1.440  0.020  1.440
 824  C17  H17  single    0.930  0.020  1.080
 824  C13  C14  aromatic  1.422  0.020  1.422
 824  C13  C4   aromatic  1.384  0.020  1.384
 824  C14  N2   aromatic  1.358  0.020  1.358
 824  C14  C1   aromatic  1.391  0.020  1.391
 824  N2   HN2  single    0.860  0.020  1.020
 824  C4   C5   single    1.485  0.020  1.485
 824  C4   C3   aromatic  1.390  0.020  1.390
 824  C5   O1   double    1.207  0.020  1.207
 824  C5   N1   single    1.374  0.020  1.374
 824  C3   C6   single    1.483  0.020  1.483
 824  C3   C2   aromatic  1.399  0.020  1.399
 824  C6   O2   double    1.205  0.020  1.205
 824  C6   N1   single    1.386  0.020  1.386
 824  N1   HN1  single    0.860  0.020  1.020
 824  C2   C1   aromatic  1.391  0.020  1.391
 824  C2   C7   single    1.478  0.020  1.478
 824  C1   H1   single    0.930  0.020  1.080
 824  C7   C8   aromatic  1.393  0.020  1.393
 824  C7   C12  aromatic  1.394  0.020  1.394
 824  C8   C9   aromatic  1.388  0.020  1.388
 824  C8   H8   single    0.930  0.020  1.080
 824  C9   C10  aromatic  1.388  0.020  1.388
 824  C9   H9   single    0.930  0.020  1.080
 824  C10  C11  aromatic  1.390  0.020  1.390
 824  C10  H10  single    0.930  0.020  1.080
 824  C11  C12  aromatic  1.386  0.020  1.386
 824  C11  H11  single    0.930  0.020  1.080
 824  C12  H12  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
 824  HO3  O3   C19  109.84  3.000
 824  C17  C19  C20  120.82  3.000
 824  C17  C19  O3   120.05  3.000
 824  C20  C19  O3   119.09  3.000
 824  H20  C20  C18  119.65  3.000
 824  H20  C20  C19  118.98  3.000
 824  C18  C20  C19  121.36  3.000
 824  H18  C18  C16  121.37  3.000
 824  H18  C18  C20  120.94  3.000
 824  C16  C18  C20  117.69  3.000
 824  N2   C16  C15  109.19  3.000
 824  N2   C16  C18  129.06  3.000
 824  C15  C16  C18  121.76  3.000
 824  C13  C15  C17  134.40  3.000
 824  C13  C15  C16  105.99  3.000
 824  C17  C15  C16  119.60  3.000
 824  H17  C17  C15  120.94  3.000
 824  H17  C17  C19  120.29  3.000
 824  C15  C17  C19  118.77  3.000
 824  C4   C13  C14  115.89  3.000
 824  C4   C13  C15  137.59  3.000
 824  C14  C13  C15  106.53  3.000
 824  C1   C14  N2   128.24  3.000
 824  C1   C14  C13  123.12  3.000
 824  N2   C14  C13  108.64  3.000
 824  HN2  N2   C14  125.15  3.000
 824  HN2  N2   C16  125.19  3.000
 824  C14  N2   C16  109.66  3.000
 824  C3   C4   C5   108.21  3.000
 824  C3   C4   C13  121.25  3.000
 824  C5   C4   C13  130.53  3.000
 824  N1   C5   O1   125.69  3.000
 824  N1   C5   C4   105.46  3.000
 824  O1   C5   C4   128.85  3.000
 824  C2   C3   C6   129.83  3.000
 824  C2   C3   C4   122.48  3.000
 824  C6   C3   C4   107.61  3.000
 824  N1   C6   O2   124.56  3.000
 824  N1   C6   C3   105.59  3.000
 824  O2   C6   C3   129.84  3.000
 824  HN1  N1   C6   123.26  3.000
 824  HN1  N1   C5   123.66  3.000
 824  C6   N1   C5   113.09  3.000
 824  C7   C2   C1   119.08  3.000
 824  C7   C2   C3   123.48  3.000
 824  C1   C2   C3   117.44  3.000
 824  H1   C1   C2   120.13  3.000
 824  H1   C1   C14  120.04  3.000
 824  C2   C1   C14  119.81  3.000
 824  C12  C7   C8   119.07  3.000
 824  C12  C7   C2   120.85  3.000
 824  C8   C7   C2   120.02  3.000
 824  H8   C8   C9   119.78  3.000
 824  H8   C8   C7   119.71  3.000
 824  C9   C8   C7   120.50  3.000
 824  H9   C9   C10  120.17  3.000
 824  H9   C9   C8   119.75  3.000
 824  C10  C9   C8   120.07  3.000
 824  H10  C10  C11  120.12  3.000
 824  H10  C10  C9   120.16  3.000
 824  C11  C10  C9   119.72  3.000
 824  H11  C11  C12  119.67  3.000
 824  H11  C11  C10  120.10  3.000
 824  C12  C11  C10  120.23  3.000
 824  H12  C12  C11  119.73  3.000
 824  H12  C12  C7   119.85  3.000
 824  C11  C12  C7   120.40  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
 824  CONST_01  C16  C18  C20  C19    0.00  0.0  0
 824  CONST_02  C16  C15  C17  C19    0.00  0.0  0
 824  CONST_03  C13  C15  C17  C19  180.00  0.0  0
 824  CONST_04  C15  C17  C19  C20    0.00  0.0  0
 824  CONST_05  C15  C16  C18  C20    0.00  0.0  0
 824  CONST_06  N2   C16  C18  C20  180.00  0.0  0
 824  CONST_07  C17  C19  C20  C18    0.00  0.0  0
 824  CONST_08  C17  C15  C16  C18    0.00  0.0  0
 824  CONST_09  C13  C15  C16  C18  180.00  0.0  0
 824  CONST_10  C14  N2   C16  C18  180.00  0.0  0
 824  CONST_11  C14  C13  C15  C16    0.00  0.0  0
 824  CONST_12  C4   C13  C15  C16  180.00  0.0  0
 824  CONST_13  C13  C14  N2   C16    0.00  0.0  0
 824  CONST_14  C1   C14  N2   C16  180.00  0.0  0
 824  CONST_15  C14  N2   C16  C15    0.00  0.0  0
 824  CONST_16  N2   C14  C13  C15    0.00  0.0  0
 824  CONST_17  C1   C14  C13  C15  180.00  0.0  0
 824  CONST_18  C3   C4   C13  C15  180.00  0.0  0
 824  CONST_19  N2   C16  C15  C17  180.00  0.0  0
 824  CONST_20  C14  C13  C15  C17  180.00  0.0  0
 824  CONST_21  C4   C13  C15  C17    0.00  0.0  0
 824  CONST_22  N2   C16  C15  C13    0.00  0.0  0
 824  CONST_23  C2   C1   C14  C13    0.00  0.0  0
 824  CONST_24  C2   C3   C4   C13    0.00  0.0  0
 824  CONST_25  C3   C4   C13  C14    0.00  0.0  0
 824  CONST_26  C3   C2   C1   C14    0.00  0.0  0
 824  CONST_27  C7   C2   C1   C14  180.00  0.0  0
 824  CONST_28  C4   C13  C14  N2   180.00  0.0  0
 824  CONST_29  C2   C1   C14  N2   180.00  0.0  0
 824  CONST_30  C1   C14  C13  C4     0.00  0.0  0
 824  CONST_31  C1   C2   C3   C4     0.00  0.0  0
 824  CONST_32  C7   C2   C3   C4   180.00  0.0  0
 824  CONST_35  C9   C8   C7   C2   180.00  0.0  0
 824  CONST_36  C11  C12  C7   C2   180.00  0.0  0
 824  CONST_39  C10  C9   C8   C7     0.00  0.0  0
 824  CONST_40  C10  C11  C12  C7     0.00  0.0  0
 824  CONST_41  C11  C12  C7   C8     0.00  0.0  0
 824  CONST_42  C11  C10  C9   C8     0.00  0.0  0
 824  CONST_43  C12  C7   C8   C9     0.00  0.0  0
 824  CONST_44  C12  C11  C10  C9     0.00  0.0  0
 824  CONST_45  C7   C2   C3   C6     0.00  0.0  0
 824  CONST_46  C6   N1   C5   C4     0.00  0.0  0
 824  CONST_47  C18  C20  C19  O3   180.00  0.0  0
 824  CONST_48  C15  C17  C19  O3   180.00  0.0  0
 824  CONST_49  C6   N1   C5   O1   180.00  0.0  0
 824  CONST_50  H18  C18  C20  C19  180.00  0.0  0
 824  CONST_51  H17  C17  C19  C20  180.00  0.0  0
 824  CONST_52  HN2  N2   C16  C18    0.00  0.0  0
 824  CONST_53  H20  C20  C18  C16  180.00  0.0  0
 824  CONST_54  H1   C1   C14  C13  180.00  0.0  0
 824  CONST_55  H8   C8   C7   C2     0.00  0.0  0
 824  CONST_56  H12  C12  C7   C2     0.00  0.0  0
 824  CONST_57  H9   C9   C8   C7   180.00  0.0  0
 824  CONST_58  H11  C11  C12  C7   180.00  0.0  0
 824  CONST_59  H10  C10  C9   C8   180.00  0.0  0
 824  CONST_60  HN1  N1   C5   C4   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
 824  plan-1  C2   0.020
 824  plan-1  C7   0.020
 824  plan-1  C8   0.020
 824  plan-1  C9   0.020
 824  plan-1  C10  0.020
 824  plan-1  C11  0.020
 824  plan-1  C12  0.020
 824  plan-1  H8   0.020
 824  plan-1  H9   0.020
 824  plan-1  H10  0.020
 824  plan-1  H11  0.020
 824  plan-1  H12  0.020
 824  plan-2  O3   0.020
 824  plan-2  C19  0.020
 824  plan-2  C20  0.020
 824  plan-2  C18  0.020
 824  plan-2  C16  0.020
 824  plan-2  C15  0.020
 824  plan-2  C17  0.020
 824  plan-2  C13  0.020
 824  plan-2  C14  0.020
 824  plan-2  N2   0.020
 824  plan-2  C4   0.020
 824  plan-2  C5   0.020
 824  plan-2  O1   0.020
 824  plan-2  C3   0.020
 824  plan-2  C6   0.020
 824  plan-2  O2   0.020
 824  plan-2  N1   0.020
 824  plan-2  C2   0.020
 824  plan-2  C1   0.020
 824  plan-2  C7   0.020
 824  plan-2  H20  0.020
 824  plan-2  H18  0.020
 824  plan-2  H17  0.020
 824  plan-2  HN2  0.020
 824  plan-2  HN1  0.020
 824  plan-2  H1   0.020

