# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 15:10:46 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1
#
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
 Q5Q  Q5Q  3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol  ligand  26  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q5Q
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
 Q5Q  C01   C   CH3   0  -0.721  -20.5625  -41.6460  -45.7247
 Q5Q  C02   C   CR6   0   0.097  -19.2256  -40.9945  -45.9389
 Q5Q  C03   C   CR16  0  -0.304  -19.1040  -39.9460  -46.8693
 Q5Q  C04   C   CR16  0  -0.297  -17.9027  -39.3140  -47.1087
 Q5Q  C05   C   CR56  0   0.331  -16.7894  -39.7492  -46.3938
 Q5Q  C07   C   CR56  0   0.294  -14.7359  -40.0091  -45.5835
 Q5Q  C08   C   CR6   0   0.307  -13.3688  -39.8704  -45.3329
 Q5Q  C10   C   CR16  0  -0.388  -12.7985  -40.7186  -44.4064
 Q5Q  C11   C   CR6   0  -0.110  -13.5746  -41.6757  -43.7370
 Q5Q  C13   C   CR6   0  -0.286  -14.9293  -41.8109  -43.9819
 Q5Q  C14   C   CR56  0   0.173  -15.5321  -40.9653  -44.9262
 Q5Q  C15   C   CR56  0   0.097  -16.8687  -40.7964  -45.4536
 Q5Q  C16   C   CR16  0  -0.437  -18.1080  -41.4124  -45.2370
 Q5Q  N06   N   NR15  0  -0.768  -15.5036  -39.2908  -46.4506
 Q5Q  O09   O   OH1   0  -0.618  -12.7098  -38.9198  -46.0139
 Q5Q  BR2   BR  BR    0  -0.021  -12.6878  -42.7695  -42.4859
 Q5Q  BR1   BR  BR    0  -0.025  -15.9549  -43.0913  -43.0705
 Q5Q  H011  H   HCH3  0   0.242  -20.9026  -42.1616  -46.6247
 Q5Q  H012  H   HCH3  0   0.242  -20.5255  -42.3778  -44.9189
 Q5Q  H013  H   HCH3  0   0.241  -21.3273  -40.9104  -45.4712
 Q5Q  H031  H   HCR6  0   0.249  -19.9835  -39.6235  -47.4142
 Q5Q  H041  H   HCR6  0   0.263  -17.8255  -38.5077  -47.8267
 Q5Q  H101  H   HCR6  0   0.297  -11.7398  -40.6387  -44.1915
 Q5Q  H161  H   HCR6  0   0.246  -18.2127  -42.2182  -44.5246
 Q5Q  H061  H   HNR5  0   0.414  -15.1732  -38.5574  -47.0564
 Q5Q  H091  H   HOH1  0   0.484  -11.7805  -38.8874  -45.7562

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
 Q5Q  C04  C03   aromatic  1.378  0.020  1.378
 Q5Q  C04  C05   aromatic  1.393  0.020  1.393
 Q5Q  C03  C02   aromatic  1.407  0.020  1.407
 Q5Q  N06  C05   aromatic  1.366  0.020  1.366
 Q5Q  N06  C07   aromatic  1.363  0.020  1.363
 Q5Q  C05  C15   aromatic  1.409  0.020  1.409
 Q5Q  C02  C01   single    1.503  0.020  1.503
 Q5Q  C02  C16   aromatic  1.384  0.020  1.384
 Q5Q  O09  C08   single    1.342  0.020  1.342
 Q5Q  C07  C08   aromatic  1.397  0.020  1.397
 Q5Q  C07  C14   aromatic  1.407  0.020  1.407
 Q5Q  C15  C16   aromatic  1.401  0.020  1.401
 Q5Q  C15  C14   aromatic  1.447  0.020  1.447
 Q5Q  C08  C10   aromatic  1.380  0.020  1.380
 Q5Q  C14  C13   aromatic  1.404  0.020  1.404
 Q5Q  C10  C11   aromatic  1.402  0.020  1.402
 Q5Q  C13  C11   aromatic  1.383  0.020  1.383
 Q5Q  C13  BR1   single    1.877  0.020  1.877
 Q5Q  C11  BR2   single    1.884  0.020  1.884
 Q5Q  C01  H011  single    0.970  0.020  1.090
 Q5Q  C01  H012  single    0.970  0.020  1.090
 Q5Q  C01  H013  single    0.970  0.020  1.090
 Q5Q  C03  H031  single    0.930  0.020  1.080
 Q5Q  C04  H041  single    0.930  0.020  1.080
 Q5Q  C10  H101  single    0.930  0.020  1.080
 Q5Q  C16  H161  single    0.930  0.020  1.080
 Q5Q  N06  H061  single    0.860  0.020  1.020
 Q5Q  O09  H091  single    0.850  0.020  0.980

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
 Q5Q  H013  C01  H012  107.76  3.000
 Q5Q  H013  C01  H011  106.95  3.000
 Q5Q  H012  C01  H011  107.65  3.000
 Q5Q  H013  C01  C02   111.38  3.000
 Q5Q  H012  C01  C02   111.50  3.000
 Q5Q  H011  C01  C02   111.38  3.000
 Q5Q  C16   C02  C03   119.37  3.000
 Q5Q  C16   C02  C01   121.01  3.000
 Q5Q  C03   C02  C01   119.62  3.000
 Q5Q  H031  C03  C04   118.92  3.000
 Q5Q  H031  C03  C02   118.95  3.000
 Q5Q  C04   C03  C02   122.13  3.000
 Q5Q  H041  C04  C05   121.08  3.000
 Q5Q  H041  C04  C03   121.26  3.000
 Q5Q  C05   C04  C03   117.66  3.000
 Q5Q  N06   C05  C15   109.26  3.000
 Q5Q  C15   C05  C04   121.98  3.000
 Q5Q  N06   C05  C04   128.76  3.000
 Q5Q  N06   C07  C14   109.67  3.000
 Q5Q  C14   C07  C08   122.51  3.000
 Q5Q  N06   C07  C08   127.82  3.000
 Q5Q  O09   C08  C10   124.98  3.000
 Q5Q  C10   C08  C07   117.65  3.000
 Q5Q  O09   C08  C07   117.37  3.000
 Q5Q  H101  C10  C11   119.77  3.000
 Q5Q  H101  C10  C08   119.47  3.000
 Q5Q  C11   C10  C08   120.76  3.000
 Q5Q  BR2   C11  C13   121.46  3.000
 Q5Q  BR2   C11  C10   116.93  3.000
 Q5Q  C13   C11  C10   121.62  3.000
 Q5Q  BR1   C13  C14   120.20  3.000
 Q5Q  BR1   C13  C11   121.06  3.000
 Q5Q  C14   C13  C11   118.74  3.000
 Q5Q  C15   C14  C13   135.43  3.000
 Q5Q  C13   C14  C07   118.72  3.000
 Q5Q  C15   C14  C07   105.85  3.000
 Q5Q  C16   C15  C14   135.20  3.000
 Q5Q  C14   C15  C05   106.14  3.000
 Q5Q  C16   C15  C05   118.66  3.000
 Q5Q  H161  C16  C15   121.03  3.000
 Q5Q  H161  C16  C02   118.76  3.000
 Q5Q  C15   C16  C02   120.20  3.000
 Q5Q  H061  N06  C07   125.58  3.000
 Q5Q  H061  N06  C05   125.32  3.000
 Q5Q  C07   N06  C05   109.08  3.000
 Q5Q  H091  O09  C08   111.16  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
 Q5Q  CONST_01  C05   C04  C03  C02    0.00   0.0  0
 Q5Q  CONST_02  C05   C15  C16  C02    0.00   0.0  0
 Q5Q  CONST_03  C14   C15  C16  C02  180.00   0.0  0
 Q5Q  CONST_04  N06   C05  C04  C03  180.00   0.0  0
 Q5Q  CONST_05  C15   C05  C04  C03    0.00   0.0  0
 Q5Q  CONST_06  C15   C16  C02  C03    0.00   0.0  0
 Q5Q  CONST_07  C16   C02  C03  C04    0.00   0.0  0
 Q5Q  CONST_08  C07   N06  C05  C04  180.00   0.0  0
 Q5Q  CONST_09  C16   C15  C05  C04    0.00   0.0  0
 Q5Q  CONST_10  C14   C15  C05  C04  180.00   0.0  0
 Q5Q  CONST_11  C08   C07  N06  C05  180.00   0.0  0
 Q5Q  CONST_12  C14   C07  N06  C05    0.00   0.0  0
 Q5Q  CONST_13  C07   C14  C15  C05    0.00   0.0  0
 Q5Q  CONST_14  C13   C14  C15  C05  180.00   0.0  0
 Q5Q  CONST_15  C15   C05  N06  C07    0.00   0.0  0
 Q5Q  CONST_16  C11   C10  C08  C07    0.00   0.0  0
 Q5Q  CONST_17  C16   C15  C14  C07  180.00   0.0  0
 Q5Q  CONST_18  C11   C13  C14  C07    0.00   0.0  0
 Q5Q  CONST_19  C15   C14  C07  C08  180.00   0.0  0
 Q5Q  CONST_20  C13   C14  C07  C08    0.00   0.0  0
 Q5Q  CONST_21  C13   C11  C10  C08    0.00   0.0  0
 Q5Q  CONST_22  N06   C07  C08  C10  180.00   0.0  0
 Q5Q  CONST_23  C14   C07  C08  C10    0.00   0.0  0
 Q5Q  CONST_24  C14   C13  C11  C10    0.00   0.0  0
 Q5Q  CONST_25  C15   C14  C13  C11  180.00   0.0  0
 Q5Q  CONST_26  N06   C07  C14  C13  180.00   0.0  0
 Q5Q  CONST_27  C16   C15  C14  C13    0.00   0.0  0
 Q5Q  CONST_28  N06   C05  C15  C14    0.00   0.0  0
 Q5Q  CONST_29  N06   C07  C14  C15    0.00   0.0  0
 Q5Q  CONST_30  N06   C05  C15  C16  180.00   0.0  0
 Q5Q  CONST_31  C04   C03  C02  C01  180.00   0.0  0
 Q5Q  CONST_32  C15   C16  C02  C01  180.00   0.0  0
 Q5Q  CONST_33  BR1   C13  C14  C07  180.00   0.0  0
 Q5Q  CONST_34  BR2   C11  C10  C08  180.00   0.0  0
 Q5Q  CONST_35  BR1   C13  C11  C10  180.00   0.0  0
 Q5Q  CONST_36  O09   C08  C10  C11  180.00   0.0  0
 Q5Q  CONST_37  O09   C08  C07  C14  180.00   0.0  0
 Q5Q  CONST_38  BR2   C11  C13  C14  180.00   0.0  0
 Q5Q  CONST_39  BR1   C13  C14  C15    0.00   0.0  0
 Q5Q  CONST_40  O09   C08  C07  N06    0.00   0.0  0
 Q5Q  CONST_41  H041  C04  C03  C02  180.00   0.0  0
 Q5Q  CONST_42  H161  C16  C02  C03  180.00   0.0  0
 Q5Q  CONST_43  H061  N06  C05  C04    0.00   0.0  0
 Q5Q  CONST_44  H031  C03  C04  C05  180.00   0.0  0
 Q5Q  CONST_45  H101  C10  C08  C07  180.00   0.0  0
 Q5Q  Var_01    H011  C01  C02  C03   64.66  30.0  2

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
 Q5Q  plan-1  C01   0.020
 Q5Q  plan-1  C02   0.020
 Q5Q  plan-1  C03   0.020
 Q5Q  plan-1  C04   0.020
 Q5Q  plan-1  C05   0.020
 Q5Q  plan-1  C07   0.020
 Q5Q  plan-1  C08   0.020
 Q5Q  plan-1  C10   0.020
 Q5Q  plan-1  C11   0.020
 Q5Q  plan-1  C13   0.020
 Q5Q  plan-1  C14   0.020
 Q5Q  plan-1  C15   0.020
 Q5Q  plan-1  C16   0.020
 Q5Q  plan-1  N06   0.020
 Q5Q  plan-1  O09   0.020
 Q5Q  plan-1  BR2   0.020
 Q5Q  plan-1  BR1   0.020
 Q5Q  plan-1  H031  0.020
 Q5Q  plan-1  H041  0.020
 Q5Q  plan-1  H101  0.020
 Q5Q  plan-1  H161  0.020
 Q5Q  plan-1  H061  0.020

