# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:53:37 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-[4-(2-chlorophenyl)-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazol-9-yl]formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1c2cc3[nH]c4ccc(NC=O)cc4c3c5C(=O)NC(=O)c25
#
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
 770  770  N-[4-(2-chlorophenyl)-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazol-9-yl]formamide  ligand  40  28  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_770
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
 770  CL1  CL  CL    0  -0.128  -3.4359  -0.6251   2.0772
 770  C8   C   CR6   0  -0.097  -4.1405   0.1918   0.7215
 770  C9   C   CR16  0  -0.199  -5.5175   0.3371   0.6785
 770  C10  C   CR16  0  -0.271  -6.0992   1.0125  -0.3849
 770  C11  C   CR16  0  -0.232  -5.3035   1.5430  -1.3893
 770  C12  C   CR16  0  -0.307  -3.9262   1.3919  -1.3293
 770  C7   C   CR6   0   0.142  -3.3200   0.7075  -0.2787
 770  C2   C   CR6   0   0.040  -1.8462   0.5931  -0.2338
 770  C3   C   CR56  0  -0.124  -1.1772  -0.6251  -0.3665
 770  C6   C   CR5   0   0.554  -1.7305  -1.9765  -0.6074
 770  O2   O   O     0  -0.393  -2.8773  -2.3193  -0.7430
 770  N1   N   NR15  0  -0.742  -0.6336  -2.8204  -0.6666
 770  C4   C   CR56  0  -0.128   0.2050  -0.7290  -0.3225
 770  C5   C   CR5   0   0.522   0.5630  -2.1590  -0.5076
 770  O1   O   O     0  -0.394   1.6558  -2.6697  -0.5231
 770  C13  C   CR56  0   0.148   0.9999   0.3920  -0.1460
 770  C14  C   CR56  0   0.355   0.3100   1.6301  -0.0298
 770  C1   C   CR16  0  -0.359  -1.0782   1.7375  -0.0710
 770  C15  C   CR56  0   0.057   2.4047   0.6942  -0.0429
 770  C16  C   CR56  0   0.331   2.4866   2.0884   0.1271
 770  N2   N   NR15  0  -0.783   1.2233   2.6224   0.1302
 770  C18  C   CR16  0  -0.295   3.7125   2.7285   0.2647
 770  C20  C   CR16  0  -0.346   4.8477   1.9493   0.2311
 770  C17  C   CR16  0  -0.495   3.5642  -0.0845  -0.0756
 770  C19  C   CR6   0   0.384   4.7897   0.5521   0.0624
 770  N3   N   NH1   0  -0.707   6.0215  -0.1167   0.0457
 770  C21  C   C1    0   0.239   6.2832  -1.4327  -0.0810
 770  O3   O   O     0  -0.466   5.4689  -2.3259  -0.2101
 770  H9   H   HCR6  0   0.281  -6.1305  -0.0694   1.4714
 770  H10  H   HCR6  0   0.270  -7.1746   1.1255  -0.4197
 770  H11  H   HCR6  0   0.266  -5.7515   2.0719  -2.2194
 770  H12  H   HCR6  0   0.264  -3.3049   1.8026  -2.1151
 770  HN1  H   HNR5  0   0.426  -0.7046  -3.8169  -0.8177
 770  H1   H   HCR6  0   0.277  -1.5541   2.7038   0.0388
 770  HN2  H   HNR5  0   0.419   1.0059   3.6002   0.2350
 770  H18  H   HCR6  0   0.275   3.7825   3.8000   0.3947
 770  H20  H   HCR6  0   0.278   5.8132   2.4287   0.3399
 770  H17  H   HCR6  0   0.298   3.4965  -1.1514  -0.2026
 770  HN3  H   HNH1  0   0.419   6.8357   0.4697   0.1504
 770  H21  H   H     0   0.222   7.3661  -1.6186  -0.0530

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
 770  CL1  C8   single    1.732  0.020  1.732
 770  C8   C7   aromatic  1.393  0.020  1.393
 770  C8   C9   aromatic  1.385  0.020  1.385
 770  C9   C10  aromatic  1.388  0.020  1.388
 770  C9   H9   single    0.930  0.020  1.080
 770  C10  C11  aromatic  1.387  0.020  1.387
 770  C10  H10  single    0.930  0.020  1.080
 770  C11  C12  aromatic  1.387  0.020  1.387
 770  C11  H11  single    0.930  0.020  1.080
 770  C12  C7   aromatic  1.393  0.020  1.393
 770  C12  H12  single    0.930  0.020  1.080
 770  C7   C2   single    1.479  0.020  1.479
 770  C2   C1   aromatic  1.388  0.020  1.388
 770  C2   C3   aromatic  1.396  0.020  1.396
 770  C3   C4   aromatic  1.387  0.020  1.387
 770  C3   C6   single    1.480  0.020  1.480
 770  C6   N1   single    1.385  0.020  1.385
 770  C6   O2   double    1.205  0.020  1.205
 770  N1   C5   single    1.376  0.020  1.376
 770  N1   HN1  single    0.860  0.020  1.020
 770  C4   C13  aromatic  1.386  0.020  1.386
 770  C4   C5   single    1.486  0.020  1.486
 770  C5   O1   double    1.206  0.020  1.206
 770  C13  C15  aromatic  1.441  0.020  1.441
 770  C13  C14  aromatic  1.422  0.020  1.422
 770  C14  N2   aromatic  1.358  0.020  1.358
 770  C14  C1   aromatic  1.393  0.020  1.393
 770  C1   H1   single    0.930  0.020  1.080
 770  C15  C16  aromatic  1.407  0.020  1.407
 770  C15  C17  aromatic  1.397  0.020  1.397
 770  C16  C18  aromatic  1.390  0.020  1.390
 770  C16  N2   aromatic  1.372  0.020  1.372
 770  N2   HN2  single    0.860  0.020  1.020
 770  C18  C20  aromatic  1.377  0.020  1.377
 770  C18  H18  single    0.930  0.020  1.080
 770  C20  C19  aromatic  1.409  0.020  1.409
 770  C20  H20  single    0.930  0.020  1.080
 770  C17  C19  aromatic  1.388  0.020  1.388
 770  C17  H17  single    0.930  0.020  1.080
 770  C19  N3   single    1.402  0.020  1.402
 770  N3   C21  single    1.348  0.020  1.348
 770  N3   HN3  single    0.860  0.020  1.020
 770  C21  O3   double    1.216  0.020  1.216
 770  C21  H21  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
 770  C7   C8   C9   121.63  3.000
 770  C9   C8   CL1  118.55  3.000
 770  C7   C8   CL1  119.80  3.000
 770  H9   C9   C10  120.48  3.000
 770  H9   C9   C8   120.08  3.000
 770  C10  C9   C8   119.44  3.000
 770  H10  C10  C11  120.47  3.000
 770  H10  C10  C9   119.48  3.000
 770  C11  C10  C9   120.04  3.000
 770  H11  C11  C12  119.86  3.000
 770  H11  C11  C10  120.35  3.000
 770  C12  C11  C10  119.79  3.000
 770  H12  C12  C7   118.96  3.000
 770  H12  C12  C11  119.81  3.000
 770  C7   C12  C11  121.23  3.000
 770  C2   C7   C12  119.65  3.000
 770  C2   C7   C8   122.45  3.000
 770  C12  C7   C8   117.86  3.000
 770  C1   C2   C3   117.74  3.000
 770  C3   C2   C7   122.83  3.000
 770  C1   C2   C7   119.43  3.000
 770  C4   C3   C6   108.02  3.000
 770  C6   C3   C2   129.27  3.000
 770  C4   C3   C2   122.68  3.000
 770  N1   C6   O2   125.15  3.000
 770  O2   C6   C3   129.35  3.000
 770  N1   C6   C3   105.50  3.000
 770  HN1  N1   C5   123.52  3.000
 770  HN1  N1   C6   123.48  3.000
 770  C5   N1   C6   113.00  3.000
 770  C13  C4   C5   131.03  3.000
 770  C5   C4   C3   107.96  3.000
 770  C13  C4   C3   121.01  3.000
 770  O1   C5   C4   128.85  3.000
 770  O1   C5   N1   125.64  3.000
 770  C4   C5   N1   105.51  3.000
 770  C15  C13  C14  106.54  3.000
 770  C14  C13  C4   115.88  3.000
 770  C15  C13  C4   137.58  3.000
 770  N2   C14  C1   128.12  3.000
 770  C1   C14  C13  123.24  3.000
 770  N2   C14  C13  108.63  3.000
 770  H1   C1   C14  120.25  3.000
 770  H1   C1   C2   120.30  3.000
 770  C14  C1   C2   119.44  3.000
 770  C17  C15  C16  120.45  3.000
 770  C17  C15  C13  133.69  3.000
 770  C16  C15  C13  105.86  3.000
 770  C18  C16  N2   129.27  3.000
 770  N2   C16  C15  109.42  3.000
 770  C18  C16  C15  121.32  3.000
 770  HN2  N2   C16  125.24  3.000
 770  HN2  N2   C14  125.20  3.000
 770  C16  N2   C14  109.55  3.000
 770  H18  C18  C20  120.67  3.000
 770  H18  C18  C16  121.68  3.000
 770  C20  C18  C16  117.65  3.000
 770  H20  C20  C19  119.18  3.000
 770  H20  C20  C18  118.80  3.000
 770  C19  C20  C18  122.02  3.000
 770  H17  C17  C19  121.45  3.000
 770  H17  C17  C15  120.19  3.000
 770  C19  C17  C15  118.35  3.000
 770  N3   C19  C17  123.77  3.000
 770  N3   C19  C20  116.01  3.000
 770  C17  C19  C20  120.21  3.000
 770  HN3  N3   C21  114.87  3.000
 770  HN3  N3   C19  115.51  3.000
 770  C21  N3   C19  129.62  3.000
 770  H21  C21  O3   122.58  3.000
 770  H21  C21  N3   110.74  3.000
 770  O3   C21  N3   126.68  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
 770  CONST_01  C11  C12  C7   C8     0.00  0.0  0
 770  CONST_04  C11  C10  C9   C8     0.00  0.0  0
 770  CONST_05  C12  C7   C8   C9     0.00  0.0  0
 770  CONST_06  C2   C7   C8   C9   180.00  0.0  0
 770  CONST_07  C12  C11  C10  C9     0.00  0.0  0
 770  CONST_08  C7   C8   C9   C10    0.00  0.0  0
 770  CONST_09  C7   C12  C11  C10    0.00  0.0  0
 770  CONST_10  C2   C7   C12  C11  180.00  0.0  0
 770  CONST_13  C14  C1   C2   C7   180.00  0.0  0
 770  CONST_14  C4   C3   C2   C7   180.00  0.0  0
 770  CONST_15  C13  C14  C1   C2     0.00  0.0  0
 770  CONST_16  N2   C14  C1   C2   180.00  0.0  0
 770  CONST_17  C13  C4   C3   C2     0.00  0.0  0
 770  CONST_18  C14  C1   C2   C3     0.00  0.0  0
 770  CONST_19  C15  C13  C4   C3   180.00  0.0  0
 770  CONST_20  C14  C13  C4   C3     0.00  0.0  0
 770  CONST_21  C1   C2   C3   C4     0.00  0.0  0
 770  CONST_22  C16  C15  C13  C4   180.00  0.0  0
 770  CONST_23  C17  C15  C13  C4     0.00  0.0  0
 770  CONST_24  N2   C14  C13  C4   180.00  0.0  0
 770  CONST_25  C1   C14  C13  C4     0.00  0.0  0
 770  CONST_26  C18  C16  C15  C13  180.00  0.0  0
 770  CONST_27  N2   C16  C15  C13    0.00  0.0  0
 770  CONST_28  C19  C17  C15  C13  180.00  0.0  0
 770  CONST_29  C16  N2   C14  C13    0.00  0.0  0
 770  CONST_30  C16  C15  C13  C14    0.00  0.0  0
 770  CONST_31  C17  C15  C13  C14  180.00  0.0  0
 770  CONST_32  C15  C16  N2   C14    0.00  0.0  0
 770  CONST_33  C18  C16  N2   C14  180.00  0.0  0
 770  CONST_34  C15  C13  C14  C1   180.00  0.0  0
 770  CONST_35  C16  N2   C14  C1   180.00  0.0  0
 770  CONST_36  N2   C14  C13  C15    0.00  0.0  0
 770  CONST_37  C20  C18  C16  C15    0.00  0.0  0
 770  CONST_38  C20  C19  C17  C15    0.00  0.0  0
 770  CONST_39  C19  C17  C15  C16    0.00  0.0  0
 770  CONST_40  C19  C20  C18  C16    0.00  0.0  0
 770  CONST_41  C17  C15  C16  N2   180.00  0.0  0
 770  CONST_42  C20  C18  C16  N2   180.00  0.0  0
 770  CONST_43  C17  C15  C16  C18    0.00  0.0  0
 770  CONST_44  C17  C19  C20  C18    0.00  0.0  0
 770  CONST_45  C6   C3   C2   C7     0.00  0.0  0
 770  CONST_46  C5   N1   C6   C3     0.00  0.0  0
 770  CONST_47  C12  C7   C8   CL1  180.00  0.0  0
 770  CONST_48  C2   C7   C8   CL1    0.00  0.0  0
 770  CONST_49  C10  C9   C8   CL1  180.00  0.0  0
 770  CONST_50  N3   C19  C17  C15  180.00  0.0  0
 770  CONST_51  N3   C19  C20  C18  180.00  0.0  0
 770  CONST_52  C5   N1   C6   O2   180.00  0.0  0
 770  CONST_53  H12  C12  C7   C8   180.00  0.0  0
 770  CONST_54  H10  C10  C9   C8   180.00  0.0  0
 770  CONST_55  H11  C11  C10  C9   180.00  0.0  0
 770  CONST_56  H9   C9   C10  C11  180.00  0.0  0
 770  CONST_57  H1   C1   C2   C7     0.00  0.0  0
 770  CONST_58  H17  C17  C15  C13    0.00  0.0  0
 770  CONST_59  HN2  N2   C14  C13  180.00  0.0  0
 770  CONST_60  H18  C18  C16  C15  180.00  0.0  0
 770  CONST_61  H20  C20  C18  C16  180.00  0.0  0
 770  CONST_62  HN1  N1   C6   C3   180.00  0.0  0
 770  CONST_63  C21  N3   C19  C20  180.00  0.0  0
 770  CONST_64  C21  N3   C19  C17    0.00  0.0  0
 770  CONST_65  HN3  N3   C19  C20    0.00  0.0  0
 770  CONST_66  O3   C21  N3   C19    0.00  0.0  0
 770  CONST_67  H21  C21  N3   C19  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
 770  plan-1  CL1  0.020
 770  plan-1  C8   0.020
 770  plan-1  C9   0.020
 770  plan-1  C10  0.020
 770  plan-1  C11  0.020
 770  plan-1  C12  0.020
 770  plan-1  C7   0.020
 770  plan-1  C2   0.020
 770  plan-1  H9   0.020
 770  plan-1  H10  0.020
 770  plan-1  H11  0.020
 770  plan-1  H12  0.020
 770  plan-2  C7   0.020
 770  plan-2  C2   0.020
 770  plan-2  C3   0.020
 770  plan-2  C6   0.020
 770  plan-2  O2   0.020
 770  plan-2  N1   0.020
 770  plan-2  C4   0.020
 770  plan-2  C5   0.020
 770  plan-2  O1   0.020
 770  plan-2  C13  0.020
 770  plan-2  C14  0.020
 770  plan-2  C1   0.020
 770  plan-2  C15  0.020
 770  plan-2  C16  0.020
 770  plan-2  N2   0.020
 770  plan-2  C18  0.020
 770  plan-2  C20  0.020
 770  plan-2  C17  0.020
 770  plan-2  C19  0.020
 770  plan-2  N3   0.020
 770  plan-2  HN1  0.020
 770  plan-2  H1   0.020
 770  plan-2  HN2  0.020
 770  plan-2  H18  0.020
 770  plan-2  H20  0.020
 770  plan-2  H17  0.020
 770  plan-3  C19  0.020
 770  plan-3  N3   0.020
 770  plan-3  C21  0.020
 770  plan-3  O3   0.020
 770  plan-3  HN3  0.020
 770  plan-3  H21  0.020

