# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 22:07:55 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 5-bromo-3-methyl-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c([nH]c2ccc(Br)cc12)C(O)=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
 V6V  V6V  '5-bromo-3-methyl-1H-indole-2-carboxylic acid'  ligand  21  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V6V
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
 V6V  C10   C   CH3    0  -0.747  45.2516   1.6982  -20.8294
 V6V  C01   C   CR16   0  -0.261  45.4272  -3.6254  -21.1088
 V6V  C02   C   CR16   0  -0.302  44.1542  -3.1753  -20.8200
 V6V  C03   C   CR56   0   0.351  43.9528  -1.7999  -20.7165
 V6V  C04   C   CR56   0   0.054  45.0084  -0.8759  -20.8919
 V6V  C05   C   CR16   0  -0.336  46.2944  -1.3457  -21.1839
 V6V  C06   C   CR6    0  -0.121  46.4751  -2.7081  -21.2882
 V6V  C08   C   CR5    0   0.109  43.1249   0.2621  -20.4575
 V6V  C09   C   CR5    0  -0.034  44.4652   0.4353  -20.7187
 V6V  C11   C   C      0   0.365  42.0079   1.2404  -20.1900
 V6V  N07   N   NR15   0  -0.716  42.8358  -1.0802  -20.4567
 V6V  O12   O   O      0  -0.574  42.2924   2.4505  -20.2348
 V6V  O13   O   OC    -1  -0.595  40.8984   0.7226  -19.9521
 V6V  BR14  BR  BR     0  -0.080  48.2020  -3.3817  -21.6968
 V6V  H1    H   HCH3   0   0.230  45.3117   2.0487  -21.8629
 V6V  H2    H   HCH3   0   0.244  44.8096   2.4983  -20.2432
 V6V  H3    H   HCH3   0   0.225  46.2764   1.5483  -20.4865
 V6V  H4    H   HCR6   0   0.268  45.6094  -4.6879  -21.1969
 V6V  H5    H   HCR6   0   0.264  43.3427  -3.8782  -20.6819
 V6V  H6    H   HCR6   0   0.262  47.1153  -0.6538  -21.3259
 V6V  H7    H   HNR5   0   0.392  41.9119  -1.4386  -20.2773

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
 V6V  BR14  C06  single    1.898  0.020  1.898
 V6V  C06   C05  aromatic  1.378  0.020  1.378
 V6V  C06   C01  aromatic  1.404  0.020  1.404
 V6V  C05   C04  aromatic  1.400  0.020  1.400
 V6V  C01   C02  aromatic  1.381  0.020  1.381
 V6V  C04   C09  aromatic  1.430  0.020  1.430
 V6V  C04   C03  aromatic  1.414  0.020  1.414
 V6V  C10   C09  single    1.492  0.020  1.492
 V6V  C02   C03  aromatic  1.394  0.020  1.394
 V6V  C09   C08  aromatic  1.376  0.020  1.376
 V6V  C03   N07  aromatic  1.354  0.020  1.354
 V6V  N07   C08  aromatic  1.373  0.020  1.373
 V6V  C08   C11  single    1.509  0.020  1.509
 V6V  O12   C11  deloc     1.244  0.020  1.244
 V6V  C11   O13  deloc     1.247  0.020  1.247
 V6V  C10   H1   single    0.970  0.020  1.090
 V6V  C10   H2   single    0.970  0.020  1.090
 V6V  C10   H3   single    0.970  0.020  1.090
 V6V  C01   H4   single    0.930  0.020  1.080
 V6V  C02   H5   single    0.930  0.020  1.080
 V6V  C05   H6   single    0.930  0.020  1.080
 V6V  N07   H7   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
 V6V  H3    C10  H2   108.29  3.000
 V6V  H3    C10  H1   106.84  3.000
 V6V  H2    C10  H1   107.25  3.000
 V6V  H3    C10  C09  110.83  3.000
 V6V  H2    C10  C09  111.66  3.000
 V6V  H1    C10  C09  111.75  3.000
 V6V  H4    C01  C06  120.37  3.000
 V6V  H4    C01  C02  119.51  3.000
 V6V  C06   C01  C02  120.12  3.000
 V6V  H5    C02  C03  121.54  3.000
 V6V  H5    C02  C01  120.41  3.000
 V6V  C03   C02  C01  118.06  3.000
 V6V  N07   C03  C04  107.00  3.000
 V6V  N07   C03  C02  131.14  3.000
 V6V  C04   C03  C02  121.86  3.000
 V6V  C09   C04  C05  133.00  3.000
 V6V  C09   C04  C03  107.50  3.000
 V6V  C05   C04  C03  119.50  3.000
 V6V  H6    C05  C06  121.48  3.000
 V6V  H6    C05  C04  120.62  3.000
 V6V  C06   C05  C04  117.90  3.000
 V6V  BR14  C06  C05  119.10  3.000
 V6V  C05   C06  C01  122.56  3.000
 V6V  BR14  C06  C01  118.34  3.000
 V6V  N07   C08  C11  118.55  3.000
 V6V  C11   C08  C09  132.29  3.000
 V6V  N07   C08  C09  109.16  3.000
 V6V  C08   C09  C04  106.11  3.000
 V6V  C08   C09  C10  129.34  3.000
 V6V  C04   C09  C10  124.54  3.000
 V6V  O13   C11  O12  127.90  3.000
 V6V  O13   C11  C08  115.04  3.000
 V6V  O12   C11  C08  117.07  3.000
 V6V  H7    N07  C08  122.76  3.000
 V6V  H7    N07  C03  127.00  3.000
 V6V  C08   N07  C03  110.23  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
 V6V  CONST_01  C04   C05  C06  C01    0.00   0.0  0
 V6V  CONST_02  C04   C03  C02  C01    0.00   0.0  0
 V6V  CONST_03  N07   C03  C02  C01  180.00   0.0  0
 V6V  CONST_04  C05   C06  C01  C02    0.00   0.0  0
 V6V  CONST_05  C05   C04  C03  C02    0.00   0.0  0
 V6V  CONST_06  C09   C04  C03  C02  180.00   0.0  0
 V6V  CONST_07  C08   N07  C03  C02  180.00   0.0  0
 V6V  CONST_08  C06   C05  C04  C03    0.00   0.0  0
 V6V  CONST_09  C08   C09  C04  C03    0.00   0.0  0
 V6V  CONST_10  C06   C01  C02  C03    0.00   0.0  0
 V6V  CONST_11  C09   C08  N07  C03    0.00   0.0  0
 V6V  CONST_12  N07   C08  C09  C04    0.00   0.0  0
 V6V  CONST_13  C08   N07  C03  C04    0.00   0.0  0
 V6V  CONST_14  C08   C09  C04  C05  180.00   0.0  0
 V6V  CONST_15  N07   C03  C04  C05  180.00   0.0  0
 V6V  CONST_16  C09   C04  C05  C06  180.00   0.0  0
 V6V  CONST_17  N07   C03  C04  C09    0.00   0.0  0
 V6V  CONST_18  C05   C04  C09  C10    0.00   0.0  0
 V6V  CONST_19  C03   C04  C09  C10  180.00   0.0  0
 V6V  CONST_20  N07   C08  C09  C10  180.00   0.0  0
 V6V  CONST_21  BR14  C06  C01  C02  180.00   0.0  0
 V6V  CONST_22  C11   C08  N07  C03  180.00   0.0  0
 V6V  CONST_23  BR14  C06  C05  C04  180.00   0.0  0
 V6V  CONST_24  C11   C08  C09  C04  180.00   0.0  0
 V6V  CONST_25  H6    C05  C06  C01  180.00   0.0  0
 V6V  CONST_26  H7    N07  C03  C02    0.00   0.0  0
 V6V  CONST_27  H4    C01  C02  C03  180.00   0.0  0
 V6V  CONST_28  H5    C02  C03  C04  180.00   0.0  0
 V6V  Var_01    O12   C11  C08  C09    2.11  30.0  2
 V6V  Var_02    H1    C10  C09  C04   86.14  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
 V6V  plan-1  C10   0.020
 V6V  plan-1  C01   0.020
 V6V  plan-1  C02   0.020
 V6V  plan-1  C03   0.020
 V6V  plan-1  C04   0.020
 V6V  plan-1  C05   0.020
 V6V  plan-1  C06   0.020
 V6V  plan-1  C08   0.020
 V6V  plan-1  C09   0.020
 V6V  plan-1  C11   0.020
 V6V  plan-1  N07   0.020
 V6V  plan-1  BR14  0.020
 V6V  plan-1  H4    0.020
 V6V  plan-1  H5    0.020
 V6V  plan-1  H6    0.020
 V6V  plan-1  H7    0.020
 V6V  plan-2  C08   0.020
 V6V  plan-2  C11   0.020
 V6V  plan-2  O12   0.020
 V6V  plan-2  O13   0.020

