# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 23:18:26 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13
#
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
 MVZ  MVZ  5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine  ligand  28  18  .  2022-07-25  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_MVZ
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
 MVZ  C2   C   CR6   0  -0.177   1.6115  -0.1515  -0.0966
 MVZ  C3   C   CR6   0   0.249   0.2569  -0.0721  -0.3772
 MVZ  C12  C   CR6   0   0.070   1.5243  -2.5084   0.4848
 MVZ  C13  C   CR16  0  -0.332   2.2380  -1.3427   0.3069
 MVZ  C15  C   CH3   0  -0.737   2.1588  -3.7879   0.9319
 MVZ  C21  C   CR5   0   0.655  -1.2781   1.7616   0.0055
 MVZ  C23  C   CR15  0  -0.117  -2.5758   2.2198   1.7135
 MVZ  C26  C   CR15  0  -0.211  -2.7071   3.1577   0.7400
 MVZ  BR1  BR  BR    0  -0.048   2.6832   1.3993  -0.2386
 MVZ  C4   C   CR56  0   0.144  -0.4859  -1.2614  -0.2332
 MVZ  C5   C   CR56  0   0.319   0.1542  -2.4360   0.2115
 MVZ  N6   N   NR15  0  -0.690  -0.7782  -3.4266   0.2680
 MVZ  C8   C   CR15  0   0.019  -1.9855  -2.9463  -0.1318
 MVZ  C10  C   CR5   0  -0.230  -1.8495  -1.6254  -0.4497
 MVZ  CL1  CL  CL    0  -0.144  -3.1191  -0.6367  -1.0433
 MVZ  N19  N   NH1   0  -0.755  -0.3717   1.1039  -0.7921
 MVZ  N22  N   NR15  0  -0.622  -1.6402   1.3312   1.2307
 MVZ  N29  N   N     0  -0.502  -1.8957   2.8640  -0.3298
 MVZ  H1   H   HCR6  0   0.272   3.3029  -1.3459   0.5002
 MVZ  H2   H   HCH3  0   0.254   2.0436  -4.5707   0.1798
 MVZ  H3   H   HCH3  0   0.260   3.2232  -3.6566   1.1165
 MVZ  H4   H   HCH3  0   0.253   1.7015  -4.1552   1.8526
 MVZ  H5   H   HCR5  0   0.277  -3.0387   2.0968   2.6771
 MVZ  H6   H   HCR5  0   0.244  -3.3425   4.0298   0.7434
 MVZ  H7   H   HNR5  0   0.425  -0.6070  -4.3806   0.5418
 MVZ  H8   H   HCR5  0   0.308  -2.8588  -3.5760  -0.1698
 MVZ  H9   H   HNH1  0   0.399   0.1183   1.6966  -1.4446
 MVZ  H10  H   HNR5  0   0.418  -1.2979   0.5167   1.7150

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
 MVZ  C15  C12  single    1.497  0.020  1.497
 MVZ  C13  C12  aromatic  1.378  0.020  1.378
 MVZ  C13  C2   aromatic  1.405  0.020  1.405
 MVZ  C12  C5   aromatic  1.399  0.020  1.399
 MVZ  BR1  C2   single    1.890  0.020  1.890
 MVZ  C2   C3   aromatic  1.386  0.020  1.386
 MVZ  C5   N6   aromatic  1.362  0.020  1.362
 MVZ  C5   C4   aromatic  1.410  0.020  1.410
 MVZ  N6   C8   aromatic  1.359  0.020  1.359
 MVZ  C3   C4   aromatic  1.410  0.020  1.410
 MVZ  C3   N19  single    1.397  0.020  1.397
 MVZ  C4   C10  aromatic  1.428  0.020  1.428
 MVZ  C8   C10  aromatic  1.365  0.020  1.365
 MVZ  N19  C21  single    1.375  0.020  1.375
 MVZ  C10  CL1  single    1.715  0.020  1.715
 MVZ  N22  C21  aromatic  1.348  0.020  1.348
 MVZ  N22  C23  aromatic  1.378  0.020  1.378
 MVZ  C21  N29  aromatic  1.307  0.020  1.307
 MVZ  C23  C26  aromatic  1.358  0.020  1.358
 MVZ  N29  C26  aromatic  1.374  0.020  1.374
 MVZ  C13  H1   single    0.930  0.020  1.080
 MVZ  C15  H2   single    0.970  0.020  1.090
 MVZ  C15  H3   single    0.970  0.020  1.090
 MVZ  C15  H4   single    0.970  0.020  1.090
 MVZ  C23  H5   single    0.930  0.020  1.080
 MVZ  C26  H6   single    0.930  0.020  1.080
 MVZ  N6   H7   single    0.860  0.020  1.020
 MVZ  C8   H8   single    0.930  0.020  1.080
 MVZ  N19  H9   single    0.890  0.020  1.040
 MVZ  N22  H10  single    0.860  0.020  1.020

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
 MVZ  BR1  C2   C13  117.66  3.000
 MVZ  BR1  C2   C3   119.47  3.000
 MVZ  C13  C2   C3   122.86  3.000
 MVZ  N19  C3   C4   120.24  3.000
 MVZ  N19  C3   C2   123.26  3.000
 MVZ  C4   C3   C2   116.50  3.000
 MVZ  C5   C12  C15  121.19  3.000
 MVZ  C5   C12  C13  115.98  3.000
 MVZ  C15  C12  C13  122.83  3.000
 MVZ  H1   C13  C12  118.94  3.000
 MVZ  H1   C13  C2   119.50  3.000
 MVZ  C12  C13  C2   121.55  3.000
 MVZ  H4   C15  H3   107.89  3.000
 MVZ  H4   C15  H2   107.19  3.000
 MVZ  H3   C15  H2   107.85  3.000
 MVZ  H4   C15  C12  111.22  3.000
 MVZ  H3   C15  C12  111.24  3.000
 MVZ  H2   C15  C12  111.26  3.000
 MVZ  N29  C21  N22  112.05  3.000
 MVZ  N29  C21  N19  124.47  3.000
 MVZ  N22  C21  N19  123.48  3.000
 MVZ  H5   C23  N22  122.16  3.000
 MVZ  H5   C23  C26  132.78  3.000
 MVZ  N22  C23  C26  105.06  3.000
 MVZ  H6   C26  N29  121.52  3.000
 MVZ  H6   C26  C23  127.79  3.000
 MVZ  N29  C26  C23  110.69  3.000
 MVZ  C10  C4   C5   105.61  3.000
 MVZ  C10  C4   C3   134.65  3.000
 MVZ  C5   C4   C3   119.74  3.000
 MVZ  N6   C5   C4   107.96  3.000
 MVZ  C4   C5   C12  123.33  3.000
 MVZ  N6   C5   C12  128.67  3.000
 MVZ  H7   N6   C8   124.44  3.000
 MVZ  H7   N6   C5   125.73  3.000
 MVZ  C8   N6   C5   109.81  3.000
 MVZ  H8   C8   C10  129.64  3.000
 MVZ  H8   C8   N6   121.59  3.000
 MVZ  C10  C8   N6   108.77  3.000
 MVZ  CL1  C10  C8   124.37  3.000
 MVZ  CL1  C10  C4   127.77  3.000
 MVZ  C8   C10  C4   107.84  3.000
 MVZ  H9   N19  C21  114.49  3.000
 MVZ  H9   N19  C3   117.93  3.000
 MVZ  C21  N19  C3   121.81  3.000
 MVZ  H10  N22  C23  125.71  3.000
 MVZ  H10  N22  C21  127.13  3.000
 MVZ  C23  N22  C21  107.16  3.000
 MVZ  C26  N29  C21  105.04  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
 MVZ  CONST_01  C5   C12  C13  C2      0.00   0.0  0
 MVZ  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 MVZ  CONST_03  C10  C4   C3   C2    180.00   0.0  0
 MVZ  CONST_04  C12  C13  C2   C3      0.00   0.0  0
 MVZ  CONST_05  C12  C5   C4   C3      0.00   0.0  0
 MVZ  CONST_06  N6   C5   C4   C3    180.00   0.0  0
 MVZ  CONST_07  C8   C10  C4   C3    180.00   0.0  0
 MVZ  CONST_08  C8   N6   C5   C12   180.00   0.0  0
 MVZ  CONST_09  C10  C4   C5   C12   180.00   0.0  0
 MVZ  CONST_10  N6   C5   C12  C13   180.00   0.0  0
 MVZ  CONST_11  C4   C5   C12  C13     0.00   0.0  0
 MVZ  CONST_12  C4   C3   C2   C13     0.00   0.0  0
 MVZ  CONST_13  C26  C23  N22  C21     0.00   0.0  0
 MVZ  CONST_14  C23  C26  N29  C21     0.00   0.0  0
 MVZ  CONST_15  N29  C21  N22  C23     0.00   0.0  0
 MVZ  CONST_16  N22  C21  N29  C26     0.00   0.0  0
 MVZ  CONST_17  C8   N6   C5   C4      0.00   0.0  0
 MVZ  CONST_18  N6   C8   C10  C4      0.00   0.0  0
 MVZ  CONST_19  C10  C8   N6   C5      0.00   0.0  0
 MVZ  CONST_20  C8   C10  C4   C5      0.00   0.0  0
 MVZ  CONST_21  C10  C4   C5   N6      0.00   0.0  0
 MVZ  CONST_22  N29  C26  C23  N22     0.00   0.0  0
 MVZ  CONST_23  C15  C12  C13  C2    180.00   0.0  0
 MVZ  CONST_24  CL1  C10  C4   C3      0.00   0.0  0
 MVZ  CONST_25  BR1  C2   C13  C12   180.00   0.0  0
 MVZ  CONST_26  N19  C3   C2   C13   180.00   0.0  0
 MVZ  CONST_27  N6   C5   C12  C15     0.00   0.0  0
 MVZ  CONST_28  C4   C5   C12  C15   180.00   0.0  0
 MVZ  CONST_29  N19  C21  N22  C23   180.00   0.0  0
 MVZ  CONST_30  N19  C21  N29  C26   180.00   0.0  0
 MVZ  CONST_31  C4   C3   C2   BR1   180.00   0.0  0
 MVZ  CONST_32  N19  C3   C4   C5    180.00   0.0  0
 MVZ  CONST_33  CL1  C10  C4   C5    180.00   0.0  0
 MVZ  CONST_34  CL1  C10  C8   N6    180.00   0.0  0
 MVZ  CONST_35  N19  C3   C4   C10     0.00   0.0  0
 MVZ  CONST_36  H1   C13  C2   C3    180.00   0.0  0
 MVZ  CONST_37  H7   N6   C5   C12     0.00   0.0  0
 MVZ  CONST_38  H5   C23  N22  C21   180.00   0.0  0
 MVZ  CONST_39  H6   C26  N29  C21   180.00   0.0  0
 MVZ  CONST_40  H10  N22  C23  C26   180.00   0.0  0
 MVZ  CONST_41  H8   C8   C10  C4    180.00   0.0  0
 MVZ  Var_01    C21  N19  C3   C2   -111.92  30.0  2
 MVZ  Var_02    N22  C21  N19  C3     -0.52  30.0  2
 MVZ  Var_03    H2   C15  C12  C13  -118.66  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
 MVZ  plan-1  C21  0.020
 MVZ  plan-1  C23  0.020
 MVZ  plan-1  C26  0.020
 MVZ  plan-1  N19  0.020
 MVZ  plan-1  N22  0.020
 MVZ  plan-1  N29  0.020
 MVZ  plan-1  H5   0.020
 MVZ  plan-1  H6   0.020
 MVZ  plan-1  H10  0.020
 MVZ  plan-2  C2   0.020
 MVZ  plan-2  C3   0.020
 MVZ  plan-2  C12  0.020
 MVZ  plan-2  C13  0.020
 MVZ  plan-2  C15  0.020
 MVZ  plan-2  BR1  0.020
 MVZ  plan-2  C4   0.020
 MVZ  plan-2  C5   0.020
 MVZ  plan-2  N6   0.020
 MVZ  plan-2  C8   0.020
 MVZ  plan-2  C10  0.020
 MVZ  plan-2  CL1  0.020
 MVZ  plan-2  N19  0.020
 MVZ  plan-2  H1   0.020
 MVZ  plan-2  H7   0.020
 MVZ  plan-2  H8   0.020

