# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 11:53:13 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 6-methyl-1H-indole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2c([nH]cc2C(O)=O)c1
#
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
 WB1  WB1  '6-methyl-1H-indole-3-carboxylic acid'  ligand  21  13  .  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_WB1
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
 WB1  C10   C  C1     0  -0.361   9.8084   5.6821  17.9103
 WB1  C01   C  CH3    0  -0.724   9.7565   7.5899  19.5428
 WB1  C02   C  C      0   0.073  10.0633   6.1642  19.1816
 WB1  C03   C  C1     0  -0.298  10.6246   5.3024  20.1467
 WB1  C04   C  C1     0  -0.354  10.9342   3.9870  19.8676
 WB1  C05   C  CR5    0   0.034  10.6871   3.4797  18.5846
 WB1  C06   C  CR5    0  -0.217  10.8729   2.2081  17.9392
 WB1  C07   C  CR15   0  -0.058  10.4196   2.3710  16.6566
 WB1  C09   C  CR5    0   0.358  10.1218   4.3517  17.6298
 WB1  C11   C  C      0   0.339  11.4459   0.9405  18.4977
 WB1  N08   N  NR15   0  -0.685   9.9712   3.6441  16.4706
 WB1  O12   O  OC    -1  -0.597  11.8254   0.9703  19.6881
 WB1  O13   O  O      0  -0.604  11.4972  -0.0375  17.7223
 WB1  H101  H  H      0   0.245   9.3765   6.3237  17.1506
 WB1  H011  H  HCH3   0   0.237   9.0867   7.6487  20.4026
 WB1  H013  H  HCH3   0   0.238  10.6630   8.1362  19.8105
 WB1  H012  H  HCH3   0   0.239   9.2836   8.1207  18.7170
 WB1  H031  H  H      0   0.229  10.8175   5.6914  21.1405
 WB1  H041  H  H      0   0.230  11.3630   3.3512  20.6293
 WB1  H071  H  HCR5   0   0.271  10.3854   1.6572  15.8492
 WB1  H081  H  HNR5   0   0.403   9.5943   4.0050  15.6100

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
 WB1  N08  C07   aromatic  1.363  0.020  1.363
 WB1  N08  C09   aromatic  1.366  0.020  1.366
 WB1  C07  C06   aromatic  1.370  0.020  1.370
 WB1  C09  C10   aromatic  1.395  0.020  1.395
 WB1  C09  C05   aromatic  1.411  0.020  1.411
 WB1  O13  C11   deloc     1.249  0.020  1.249
 WB1  C06  C11   single    1.499  0.020  1.499
 WB1  C06  C05   aromatic  1.438  0.020  1.438
 WB1  C10  C02   aromatic  1.383  0.020  1.383
 WB1  C11  O12   deloc     1.250  0.020  1.250
 WB1  C05  C04   aromatic  1.402  0.020  1.402
 WB1  C02  C01   single    1.502  0.020  1.502
 WB1  C02  C03   aromatic  1.410  0.020  1.410
 WB1  C04  C03   aromatic  1.380  0.020  1.380
 WB1  C10  H101  single    0.930  0.020  1.080
 WB1  C01  H011  single    0.970  0.020  1.090
 WB1  C01  H013  single    0.970  0.020  1.090
 WB1  C01  H012  single    0.970  0.020  1.090
 WB1  C03  H031  single    0.930  0.020  1.080
 WB1  C04  H041  single    0.930  0.020  1.080
 WB1  C07  H071  single    0.930  0.020  1.080
 WB1  N08  H081  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
 WB1  H101  C10  C09   120.86  3.000
 WB1  H101  C10  C02   120.74  3.000
 WB1  C09   C10  C02   118.41  3.000
 WB1  H012  C01  H013  107.61  3.000
 WB1  H012  C01  H011  107.73  3.000
 WB1  H013  C01  H011  106.83  3.000
 WB1  H012  C01  C02   111.64  3.000
 WB1  H013  C01  C02   111.35  3.000
 WB1  H011  C01  C02   111.45  3.000
 WB1  C03   C02  C01   119.77  3.000
 WB1  C03   C02  C10   119.29  3.000
 WB1  C01   C02  C10   120.93  3.000
 WB1  H031  C03  C04   119.17  3.000
 WB1  H031  C03  C02   118.60  3.000
 WB1  C04   C03  C02   122.23  3.000
 WB1  H041  C04  C05   120.14  3.000
 WB1  H041  C04  C03   120.48  3.000
 WB1  C05   C04  C03   119.39  3.000
 WB1  C09   C05  C06   107.12  3.000
 WB1  C06   C05  C04   135.08  3.000
 WB1  C09   C05  C04   117.80  3.000
 WB1  C11   C06  C07   125.16  3.000
 WB1  C11   C06  C05   129.04  3.000
 WB1  C07   C06  C05   105.80  3.000
 WB1  H071  C07  N08   120.39  3.000
 WB1  H071  C07  C06   129.26  3.000
 WB1  N08   C07  C06   110.35  3.000
 WB1  N08   C09  C05   107.35  3.000
 WB1  C05   C09  C10   122.89  3.000
 WB1  N08   C09  C10   129.76  3.000
 WB1  O13   C11  O12   126.69  3.000
 WB1  O12   C11  C06   116.79  3.000
 WB1  O13   C11  C06   116.52  3.000
 WB1  H081  N08  C09   125.53  3.000
 WB1  H081  N08  C07   125.10  3.000
 WB1  C09   N08  C07   109.37  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
 WB1  CONST_01  C07   N08  C09  C10  180.00   0.0  0
 WB1  CONST_02  C06   C05  C09  C10  180.00   0.0  0
 WB1  CONST_03  C04   C05  C09  C10    0.00   0.0  0
 WB1  CONST_04  C04   C03  C02  C10    0.00   0.0  0
 WB1  CONST_05  N08   C09  C10  C02  180.00   0.0  0
 WB1  CONST_06  C05   C09  C10  C02    0.00   0.0  0
 WB1  CONST_07  C05   C04  C03  C02    0.00   0.0  0
 WB1  CONST_08  C09   C10  C02  C03    0.00   0.0  0
 WB1  CONST_09  C09   C05  C04  C03    0.00   0.0  0
 WB1  CONST_10  C06   C05  C04  C03  180.00   0.0  0
 WB1  CONST_11  N08   C09  C05  C04  180.00   0.0  0
 WB1  CONST_12  C07   C06  C05  C04  180.00   0.0  0
 WB1  CONST_13  C07   N08  C09  C05    0.00   0.0  0
 WB1  CONST_14  N08   C07  C06  C05    0.00   0.0  0
 WB1  CONST_15  C09   N08  C07  C06    0.00   0.0  0
 WB1  CONST_16  N08   C09  C05  C06    0.00   0.0  0
 WB1  CONST_17  C09   C05  C06  C07    0.00   0.0  0
 WB1  CONST_18  C09   C10  C02  C01  180.00   0.0  0
 WB1  CONST_19  C04   C03  C02  C01  180.00   0.0  0
 WB1  CONST_20  C11   C06  C05  C04    0.00   0.0  0
 WB1  CONST_21  C11   C06  C05  C09  180.00   0.0  0
 WB1  CONST_22  N08   C07  C06  C11  180.00   0.0  0
 WB1  CONST_23  H081  N08  C09  C10    0.00   0.0  0
 WB1  CONST_24  H031  C03  C02  C10  180.00   0.0  0
 WB1  CONST_25  H041  C04  C03  C02  180.00   0.0  0
 WB1  CONST_26  H101  C10  C02  C03  180.00   0.0  0
 WB1  CONST_27  H071  C07  C06  C05  180.00   0.0  0
 WB1  Var_01    O13   C11  C06  C05  179.92  30.0  2
 WB1  Var_02    H011  C01  C02  C10  123.58  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
 WB1  plan-1  C10   0.020
 WB1  plan-1  C01   0.020
 WB1  plan-1  C02   0.020
 WB1  plan-1  C03   0.020
 WB1  plan-1  C04   0.020
 WB1  plan-1  C05   0.020
 WB1  plan-1  C06   0.020
 WB1  plan-1  C07   0.020
 WB1  plan-1  C09   0.020
 WB1  plan-1  C11   0.020
 WB1  plan-1  N08   0.020
 WB1  plan-1  H101  0.020
 WB1  plan-1  H031  0.020
 WB1  plan-1  H041  0.020
 WB1  plan-1  H071  0.020
 WB1  plan-1  H081  0.020
 WB1  plan-2  C06   0.020
 WB1  plan-2  C11   0.020
 WB1  plan-2  O12   0.020
 WB1  plan-2  O13   0.020

