# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 21:54:07 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 6-methyl-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2cc([nH]c2c1)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
 4BL  4BL  '6-methyl-1H-indole-2-carboxylic acid'  ligand  21  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4BL
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
 4BL  C1    C  CR5    0   0.163  -1.5881   0.0771  -0.0045
 4BL  N2    N  NR15   0  -0.713  -0.6805  -0.9490   0.0194
 4BL  C3    C  CR15   0  -0.434  -0.9106   1.2676  -0.0294
 4BL  C4    C  CR56   0   0.360   0.5849  -0.4514   0.0107
 4BL  C5    C  C      0   0.359  -3.0638  -0.2055  -0.0005
 4BL  C6    C  CR56   0   0.048   0.4819   0.9581  -0.0203
 4BL  C7    C  CR16   0  -0.370   1.8169  -1.1093   0.0285
 4BL  O8    O  OC    -1  -0.605  -3.3851  -1.4107   0.0241
 4BL  C9    C  CR16   0  -0.335   1.6636   1.7121  -0.0333
 4BL  O10   O  O      0  -0.587  -3.8158   0.7850  -0.0222
 4BL  C11   C  CR6    0   0.073   2.9715  -0.3487   0.0150
 4BL  C12   C  CR16   0  -0.308   2.8782   1.0606  -0.0159
 4BL  C13   C  CH3    0  -0.725   4.3240  -1.0026   0.0304
 4BL  H3    H  HCR5   0   0.238  -1.3571   2.2492  -0.0521
 4BL  H7    H  HCR6   0   0.248   1.8697  -2.1917   0.0522
 4BL  H9    H  HCR6   0   0.240   1.6255   2.7945  -0.0559
 4BL  H12   H  HCR6   0   0.236   3.7916   1.6442  -0.0256
 4BL  H13   H  HCH3   0   0.240   4.8947  -0.7580  -0.8675
 4BL  H13A  H  HCH3   0   0.240   4.9179  -0.6685   0.8830
 4BL  H13B  H  HCH3   0   0.240   4.2433  -2.0877   0.0857
 4BL  HN2   H  HNR5   0   0.392  -0.9440  -1.9205   0.0392

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
 4BL  C3   C1    aromatic  1.370  0.020  1.370
 4BL  C5   C1    single    1.503  0.020  1.503
 4BL  C1   N2    aromatic  1.370  0.020  1.370
 4BL  C4   N2    aromatic  1.360  0.020  1.360
 4BL  C3   C6    aromatic  1.427  0.020  1.427
 4BL  C3   H3    single    0.930  0.020  1.080
 4BL  C6   C4    aromatic  1.414  0.020  1.414
 4BL  C4   C7    aromatic  1.397  0.020  1.397
 4BL  O10  C5    deloc     1.244  0.020  1.244
 4BL  C5   O8    deloc     1.248  0.020  1.248
 4BL  C9   C6    aromatic  1.402  0.020  1.402
 4BL  C11  C7    aromatic  1.383  0.020  1.383
 4BL  C7   H7    single    0.930  0.020  1.080
 4BL  C9   C12   aromatic  1.378  0.020  1.378
 4BL  C9   H9    single    0.930  0.020  1.080
 4BL  C12  C11   aromatic  1.413  0.020  1.413
 4BL  C11  C13   single    1.502  0.020  1.502
 4BL  C12  H12   single    0.930  0.020  1.080
 4BL  C13  H13   single    0.970  0.020  1.090
 4BL  C13  H13A  single    0.970  0.020  1.090
 4BL  C13  H13B  single    0.970  0.020  1.090
 4BL  N2   HN2   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
 4BL  C5    C1   C3    130.48  3.000
 4BL  C5    C1   N2    120.64  3.000
 4BL  C3    C1   N2    108.87  3.000
 4BL  HN2   N2   C4    126.65  3.000
 4BL  HN2   N2   C1    123.34  3.000
 4BL  C4    N2   C1    110.01  3.000
 4BL  H3    C3   C6    126.99  3.000
 4BL  H3    C3   C1    125.91  3.000
 4BL  C6    C3   C1    107.10  3.000
 4BL  C7    C4   C6    122.29  3.000
 4BL  C7    C4   N2    130.42  3.000
 4BL  C6    C4   N2    107.30  3.000
 4BL  O10   C5   O8    127.87  3.000
 4BL  O8    C5   C1    115.77  3.000
 4BL  O10   C5   C1    116.36  3.000
 4BL  C9    C6   C4    118.37  3.000
 4BL  C9    C6   C3    134.92  3.000
 4BL  C4    C6   C3    106.71  3.000
 4BL  H7    C7   C11   120.59  3.000
 4BL  H7    C7   C4    120.90  3.000
 4BL  C11   C7   C4    118.51  3.000
 4BL  H9    C9   C12   120.24  3.000
 4BL  H9    C9   C6    120.53  3.000
 4BL  C12   C9   C6    119.24  3.000
 4BL  C13   C11  C12   119.60  3.000
 4BL  C13   C11  C7    120.81  3.000
 4BL  C12   C11  C7    119.59  3.000
 4BL  H12   C12  C11   118.79  3.000
 4BL  H12   C12  C9    119.20  3.000
 4BL  C11   C12  C9    122.01  3.000
 4BL  H13B  C13  H13A  107.79  3.000
 4BL  H13B  C13  H13   107.68  3.000
 4BL  H13A  C13  H13   106.83  3.000
 4BL  H13B  C13  C11   111.55  3.000
 4BL  H13A  C13  C11   111.38  3.000
 4BL  H13   C13  C11   111.39  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
 4BL  CONST_01  C4   C6   C3   C1    0.00   0.0  0
 4BL  CONST_02  C9   C6   C3   C1  180.00   0.0  0
 4BL  CONST_03  C6   C4   N2   C1    0.00   0.0  0
 4BL  CONST_04  C7   C4   N2   C1  180.00   0.0  0
 4BL  CONST_05  C6   C3   C1   N2    0.00   0.0  0
 4BL  CONST_06  C3   C6   C4   N2    0.00   0.0  0
 4BL  CONST_07  C9   C6   C4   N2  180.00   0.0  0
 4BL  CONST_08  C11  C7   C4   N2  180.00   0.0  0
 4BL  CONST_09  C4   N2   C1   C3    0.00   0.0  0
 4BL  CONST_10  C7   C4   C6   C3  180.00   0.0  0
 4BL  CONST_11  C12  C9   C6   C3  180.00   0.0  0
 4BL  CONST_12  C12  C9   C6   C4    0.00   0.0  0
 4BL  CONST_13  C12  C11  C7   C4    0.00   0.0  0
 4BL  CONST_14  C11  C7   C4   C6    0.00   0.0  0
 4BL  CONST_15  C11  C12  C9   C6    0.00   0.0  0
 4BL  CONST_16  C9   C6   C4   C7    0.00   0.0  0
 4BL  CONST_17  C9   C12  C11  C7    0.00   0.0  0
 4BL  CONST_18  C5   C1   N2   C4  180.00   0.0  0
 4BL  CONST_19  C13  C11  C7   C4  180.00   0.0  0
 4BL  CONST_20  C6   C3   C1   C5  180.00   0.0  0
 4BL  CONST_21  C13  C11  C12  C9  180.00   0.0  0
 4BL  CONST_22  H3   C3   C1   N2  180.00   0.0  0
 4BL  CONST_23  H7   C7   C4   N2    0.00   0.0  0
 4BL  CONST_24  HN2  N2   C1   C3  180.00   0.0  0
 4BL  CONST_25  H9   C9   C6   C3    0.00   0.0  0
 4BL  CONST_26  H12  C12  C9   C6  180.00   0.0  0
 4BL  Var_01    O10  C5   C1   N2  179.94  30.0  2
 4BL  Var_02    H13  C13  C11  C7  118.45  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
 4BL  plan-1  C1   0.020
 4BL  plan-1  N2   0.020
 4BL  plan-1  C3   0.020
 4BL  plan-1  C4   0.020
 4BL  plan-1  C5   0.020
 4BL  plan-1  C6   0.020
 4BL  plan-1  C7   0.020
 4BL  plan-1  C9   0.020
 4BL  plan-1  C11  0.020
 4BL  plan-1  C12  0.020
 4BL  plan-1  C13  0.020
 4BL  plan-1  H3   0.020
 4BL  plan-1  H7   0.020
 4BL  plan-1  H9   0.020
 4BL  plan-1  H12  0.020
 4BL  plan-1  HN2  0.020
 4BL  plan-2  C1   0.020
 4BL  plan-2  C5   0.020
 4BL  plan-2  O8   0.020
 4BL  plan-2  O10  0.020

