# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 23:13:57 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 7-methyl-3-phenyl-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3
#
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
 V6M  V6M  '7-methyl-3-phenyl-1H-indole-2-carboxylic acid'  ligand  31  19  .  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_V6M
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
 V6M  C01  C  CR5    0   0.102  24.8830  -41.1450  -7.1678
 V6M  C03  C  CR5    0  -0.024  25.6583  -40.0126  -7.0244
 V6M  C04  C  CR56   0   0.067  24.7967  -38.8932  -7.2784
 V6M  C05  C  CR56   0   0.318  23.5177  -39.4125  -7.5677
 V6M  C06  C  C      0   0.355  25.1903  -42.6242  -7.1060
 V6M  C07  C  CR6    0   0.057  27.0728  -39.8936  -6.6529
 V6M  C08  C  CR6    0   0.055  22.4104  -38.6074  -7.8633
 V6M  C11  C  CR16   0  -0.393  24.9764  -37.5028  -7.2657
 V6M  C12  C  CR16   0  -0.255  23.8962  -36.6957  -7.5530
 V6M  C13  C  CR16   0  -0.346  22.6345  -37.2428  -7.8503
 V6M  C14  C  CH3    0  -0.733  21.0734  -39.2102  -8.1688
 V6M  C15  C  CR16   0  -0.291  27.5917  -40.5296  -5.5231
 V6M  C16  C  CR16   0  -0.325  27.9305  -39.0901  -7.4070
 V6M  C17  C  CR16   0  -0.245  29.2646  -38.9353  -7.0526
 V6M  C18  C  CR16   0  -0.250  28.9230  -40.3778  -5.1677
 V6M  C19  C  CR16   0  -0.272  29.7680  -39.5815  -5.9325
 V6M  N02  N  NR15   0  -0.719  23.6089  -40.7660  -7.4888
 V6M  O09  O  OC    -1  -0.596  24.1939  -43.3668  -7.2213
 V6M  O10  O  O      0  -0.566  26.3788  -42.9542  -6.9669
 V6M  H1   H  HCR6   0   0.238  25.9413  -37.0692  -7.0342
 V6M  H2   H  HCR6   0   0.238  24.0140  -35.6195  -7.5504
 V6M  H3   H  HCR6   0   0.237  21.8103  -36.5750  -8.0724
 V6M  H4   H  HCH3   0   0.242  21.1201  -39.8744  -9.0345
 V6M  H5   H  HCH3   0   0.242  20.7005  -39.8044  -7.3314
 V6M  H6   H  HCH3   0   0.249  20.3348  -38.4392  -8.3827
 V6M  H7   H  HCR6   0   0.232  26.9407  -41.1422  -4.9148
 V6M  H8   H  HCR6   0   0.244  27.5539  -38.5909  -8.2917
 V6M  H9   H  HCR6   0   0.248  29.9113  -38.3126  -7.6577
 V6M  H10  H  HCR6   0   0.247  29.3029  -40.8806  -4.2872
 V6M  H11  H  HCR6   0   0.248  30.8076  -39.4644  -5.6544
 V6M  H12  H  HNR5   0   0.394  22.8776  -41.4378  -7.6589

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
 V6M  C14  C08  single    1.498  0.020  1.498
 V6M  C13  C08  aromatic  1.383  0.020  1.383
 V6M  C13  C12  aromatic  1.407  0.020  1.407
 V6M  C08  C05  aromatic  1.401  0.020  1.401
 V6M  C12  C11  aromatic  1.379  0.020  1.379
 V6M  C05  N02  aromatic  1.359  0.020  1.359
 V6M  C05  C04  aromatic  1.410  0.020  1.410
 V6M  O10  C06  deloc     1.241  0.020  1.241
 V6M  N02  C01  aromatic  1.368  0.020  1.368
 V6M  C16  C17  aromatic  1.389  0.020  1.389
 V6M  C16  C07  aromatic  1.396  0.020  1.396
 V6M  C11  C04  aromatic  1.402  0.020  1.402
 V6M  C04  C03  aromatic  1.435  0.020  1.435
 V6M  C01  C03  aromatic  1.380  0.020  1.380
 V6M  C01  C06  single    1.512  0.020  1.512
 V6M  C17  C19  aromatic  1.388  0.020  1.388
 V6M  C03  C07  single    1.467  0.020  1.467
 V6M  C06  O09  deloc     1.248  0.020  1.248
 V6M  C07  C15  aromatic  1.396  0.020  1.396
 V6M  C19  C18  aromatic  1.390  0.020  1.390
 V6M  C15  C18  aromatic  1.386  0.020  1.386
 V6M  C11  H1   single    0.930  0.020  1.080
 V6M  C12  H2   single    0.930  0.020  1.080
 V6M  C13  H3   single    0.930  0.020  1.080
 V6M  C14  H4   single    0.970  0.020  1.090
 V6M  C14  H5   single    0.970  0.020  1.090
 V6M  C14  H6   single    0.970  0.020  1.090
 V6M  C15  H7   single    0.930  0.020  1.080
 V6M  C16  H8   single    0.930  0.020  1.080
 V6M  C17  H9   single    0.930  0.020  1.080
 V6M  C18  H10  single    0.930  0.020  1.080
 V6M  C19  H11  single    0.930  0.020  1.080
 V6M  N02  H12  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
 V6M  N02  C01  C06  118.04  3.000
 V6M  C06  C01  C03  133.19  3.000
 V6M  N02  C01  C03  108.69  3.000
 V6M  C07  C03  C04  124.07  3.000
 V6M  C07  C03  C01  129.38  3.000
 V6M  C04  C03  C01  106.52  3.000
 V6M  C11  C04  C05  118.90  3.000
 V6M  C11  C04  C03  134.02  3.000
 V6M  C05  C04  C03  107.06  3.000
 V6M  N02  C05  C08  129.63  3.000
 V6M  N02  C05  C04  107.10  3.000
 V6M  C08  C05  C04  123.26  3.000
 V6M  O10  C06  O09  128.07  3.000
 V6M  O09  C06  C01  114.59  3.000
 V6M  O10  C06  C01  117.33  3.000
 V6M  C16  C07  C15  118.08  3.000
 V6M  C15  C07  C03  121.74  3.000
 V6M  C16  C07  C03  120.14  3.000
 V6M  C14  C08  C13  122.93  3.000
 V6M  C13  C08  C05  115.92  3.000
 V6M  C14  C08  C05  121.15  3.000
 V6M  H1   C11  C12  120.55  3.000
 V6M  H1   C11  C04  120.89  3.000
 V6M  C12  C11  C04  118.57  3.000
 V6M  H2   C12  C13  118.99  3.000
 V6M  H2   C12  C11  119.74  3.000
 V6M  C13  C12  C11  121.26  3.000
 V6M  H3   C13  C12  119.06  3.000
 V6M  H3   C13  C08  118.87  3.000
 V6M  C12  C13  C08  122.07  3.000
 V6M  H6   C14  H5   107.71  3.000
 V6M  H6   C14  H4   107.69  3.000
 V6M  H5   C14  H4   106.95  3.000
 V6M  H6   C14  C08  111.13  3.000
 V6M  H5   C14  C08  111.54  3.000
 V6M  H4   C14  C08  111.61  3.000
 V6M  H7   C15  C18  119.73  3.000
 V6M  H7   C15  C07  119.31  3.000
 V6M  C18  C15  C07  120.96  3.000
 V6M  H8   C16  C17  119.40  3.000
 V6M  H8   C16  C07  119.52  3.000
 V6M  C17  C16  C07  121.08  3.000
 V6M  H9   C17  C19  120.15  3.000
 V6M  H9   C17  C16  119.68  3.000
 V6M  C19  C17  C16  120.16  3.000
 V6M  H10  C18  C19  120.00  3.000
 V6M  H10  C18  C15  119.64  3.000
 V6M  C19  C18  C15  120.36  3.000
 V6M  H11  C19  C18  120.28  3.000
 V6M  H11  C19  C17  120.36  3.000
 V6M  C18  C19  C17  119.36  3.000
 V6M  H12  N02  C05  127.28  3.000
 V6M  H12  N02  C01  122.08  3.000
 V6M  C05  N02  C01  110.62  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
 V6M  CONST_01  C08  C05  N02  C01  180.00   0.0  0
 V6M  CONST_02  C04  C05  N02  C01    0.00   0.0  0
 V6M  CONST_03  C05  C04  C03  C01    0.00   0.0  0
 V6M  CONST_04  C11  C04  C03  C01  180.00   0.0  0
 V6M  CONST_07  C08  C05  C04  C03  180.00   0.0  0
 V6M  CONST_08  N02  C05  C04  C03    0.00   0.0  0
 V6M  CONST_09  C12  C11  C04  C03  180.00   0.0  0
 V6M  CONST_10  C05  N02  C01  C03    0.00   0.0  0
 V6M  CONST_11  C17  C16  C07  C03  180.00   0.0  0
 V6M  CONST_12  C18  C15  C07  C03  180.00   0.0  0
 V6M  CONST_13  C13  C08  C05  C04    0.00   0.0  0
 V6M  CONST_14  C13  C12  C11  C04    0.00   0.0  0
 V6M  CONST_15  N02  C01  C03  C04    0.00   0.0  0
 V6M  CONST_18  C12  C13  C08  C05    0.00   0.0  0
 V6M  CONST_19  C12  C11  C04  C05    0.00   0.0  0
 V6M  CONST_20  C07  C03  C04  C05  180.00   0.0  0
 V6M  CONST_21  C19  C17  C16  C07    0.00   0.0  0
 V6M  CONST_22  C11  C04  C03  C07    0.00   0.0  0
 V6M  CONST_23  N02  C01  C03  C07  180.00   0.0  0
 V6M  CONST_24  C19  C18  C15  C07    0.00   0.0  0
 V6M  CONST_25  C11  C12  C13  C08    0.00   0.0  0
 V6M  CONST_26  C11  C04  C05  C08    0.00   0.0  0
 V6M  CONST_27  N02  C05  C04  C11  180.00   0.0  0
 V6M  CONST_28  N02  C05  C08  C13  180.00   0.0  0
 V6M  CONST_29  C17  C16  C07  C15    0.00   0.0  0
 V6M  CONST_30  C17  C19  C18  C15    0.00   0.0  0
 V6M  CONST_31  C18  C19  C17  C16    0.00   0.0  0
 V6M  CONST_32  C18  C15  C07  C16    0.00   0.0  0
 V6M  CONST_33  C14  C08  C05  C04  180.00   0.0  0
 V6M  CONST_34  C06  C01  C03  C04  180.00   0.0  0
 V6M  CONST_35  C06  C01  N02  C05  180.00   0.0  0
 V6M  CONST_36  C07  C03  C01  C06    0.00   0.0  0
 V6M  CONST_37  C14  C08  C13  C12  180.00   0.0  0
 V6M  CONST_38  N02  C05  C08  C14    0.00   0.0  0
 V6M  CONST_39  H1   C11  C04  C03    0.00   0.0  0
 V6M  CONST_40  H12  N02  C01  C03  180.00   0.0  0
 V6M  CONST_41  H8   C16  C07  C03    0.00   0.0  0
 V6M  CONST_42  H7   C15  C07  C03    0.00   0.0  0
 V6M  CONST_43  H2   C12  C11  C04  180.00   0.0  0
 V6M  CONST_44  H3   C13  C08  C05  180.00   0.0  0
 V6M  CONST_45  H9   C17  C16  C07  180.00   0.0  0
 V6M  CONST_46  H10  C18  C15  C07  180.00   0.0  0
 V6M  CONST_47  H11  C19  C18  C15  180.00   0.0  0
 V6M  Var_01    O10  C06  C01  C03   -4.40  30.0  2
 V6M  Var_02    H4   C14  C08  C05  -59.27  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
 V6M  plan-1  C03  0.020
 V6M  plan-1  C07  0.020
 V6M  plan-1  C15  0.020
 V6M  plan-1  C16  0.020
 V6M  plan-1  C17  0.020
 V6M  plan-1  C18  0.020
 V6M  plan-1  C19  0.020
 V6M  plan-1  H7   0.020
 V6M  plan-1  H8   0.020
 V6M  plan-1  H9   0.020
 V6M  plan-1  H10  0.020
 V6M  plan-1  H11  0.020
 V6M  plan-2  C01  0.020
 V6M  plan-2  C03  0.020
 V6M  plan-2  C04  0.020
 V6M  plan-2  C05  0.020
 V6M  plan-2  C06  0.020
 V6M  plan-2  C07  0.020
 V6M  plan-2  C08  0.020
 V6M  plan-2  C11  0.020
 V6M  plan-2  C12  0.020
 V6M  plan-2  C13  0.020
 V6M  plan-2  C14  0.020
 V6M  plan-2  N02  0.020
 V6M  plan-2  H1   0.020
 V6M  plan-2  H2   0.020
 V6M  plan-2  H3   0.020
 V6M  plan-2  H12  0.020
 V6M  plan-3  C01  0.020
 V6M  plan-3  C06  0.020
 V6M  plan-3  O09  0.020
 V6M  plan-3  O10  0.020

