# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:19:07 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-(2-phenyl-1H-indol-1-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCn1c2ccccc2cc1c3ccccc3
#
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
 57Q  57Q  '3-(2-phenyl-1H-indol-1-yl)propanoic acid'  ligand  34  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_57Q
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
 57Q  O1   O  O      0  -0.605   1.3045  -3.5246  -1.3681
 57Q  C17  C  C      0   0.423   0.8556  -3.5441  -0.2055
 57Q  O2   O  OC    -1  -0.623   0.9248  -4.4876   0.6065
 57Q  C16  C  CH2    0  -0.608   0.1397  -2.2778   0.2991
 57Q  C15  C  CH2    0  -0.323   0.0571  -1.1603  -0.7294
 57Q  N    N  NR5    0  -0.569  -0.5903   0.0374  -0.2193
 57Q  C14  C  CR56   0   0.353  -1.9460   0.1674  -0.0862
 57Q  C13  C  CR16   0  -0.323  -2.9603  -0.7617  -0.3221
 57Q  C12  C  CR16   0  -0.282  -4.2644  -0.3526  -0.1173
 57Q  C11  C  CR16   0  -0.275  -4.5617   0.9515   0.3123
 57Q  C10  C  CR16   0  -0.356  -3.5576   1.8726   0.5350
 57Q  C9   C  CR56   0   0.076  -2.2272   1.4881   0.3281
 57Q  C8   C  CR15   0  -0.460  -0.9736   2.1538   0.4281
 57Q  C7   C  CR5    0   0.332  -0.0035   1.2457   0.0893
 57Q  C4   C  CR6    0   0.035   1.4426   1.4858   0.0447
 57Q  C3   C  CR16   0  -0.299   1.9217   2.6270  -0.6016
 57Q  C2   C  CR16   0  -0.239   3.2796   2.9092  -0.6272
 57Q  C5   C  CR16   0  -0.295   2.3592   0.6356   0.6672
 57Q  C6   C  CR16   0  -0.241   3.7173   0.9149   0.6345
 57Q  C1   C  CR16   0  -0.262   4.1829   2.0520  -0.0129
 57Q  H2   H  HCH2   0   0.241  -0.8620  -2.5578   0.6386
 57Q  H3   H  HCH2   0   0.242   0.6552  -1.9230   1.1974
 57Q  H4   H  HCH2   0   0.262   1.0496  -0.8848  -1.0799
 57Q  H5   H  HCH2   0   0.254  -0.4974  -1.4915  -1.6095
 57Q  H6   H  HCR6   0   0.259  -2.7448  -1.7694  -0.6537
 57Q  H7   H  HCR6   0   0.248  -5.0724  -1.0517  -0.2900
 57Q  H8   H  HCR6   0   0.246  -5.5948   1.2356   0.4657
 57Q  H9   H  HCR6   0   0.245  -3.7960   2.8786   0.8579
 57Q  H10  H  HCR5   0   0.249  -0.7954   3.1716   0.7390
 57Q  H11  H  HCR6   0   0.254   1.2262   3.2900  -1.1005
 57Q  H12  H  HCR6   0   0.259   3.6327   3.7973  -1.1349
 57Q  H13  H  HCR6   0   0.263   2.0138  -0.2387   1.2038
 57Q  H14  H  HCR6   0   0.260   4.4118   0.2455   1.1250
 57Q  H15  H  HCR6   0   0.259   5.2427   2.2698  -0.0367

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
 57Q  O1   C17  deloc     1.246  0.020  1.246
 57Q  O2   C17  deloc     1.247  0.020  1.247
 57Q  C17  C16  single    1.540  0.020  1.540
 57Q  C6   C5   aromatic  1.387  0.020  1.387
 57Q  C6   C1   aromatic  1.389  0.020  1.389
 57Q  C16  C15  single    1.521  0.020  1.521
 57Q  C5   C4   aromatic  1.397  0.020  1.397
 57Q  C1   C2   aromatic  1.389  0.020  1.389
 57Q  C15  N    single    1.454  0.020  1.454
 57Q  C2   C3   aromatic  1.387  0.020  1.387
 57Q  C4   C3   aromatic  1.396  0.020  1.396
 57Q  C4   C7   single    1.467  0.020  1.467
 57Q  N    C7   aromatic  1.378  0.020  1.378
 57Q  N    C14  aromatic  1.368  0.020  1.368
 57Q  C7   C8   aromatic  1.371  0.020  1.371
 57Q  C13  C14  aromatic  1.396  0.020  1.396
 57Q  C13  C12  aromatic  1.382  0.020  1.382
 57Q  C14  C9   aromatic  1.412  0.020  1.412
 57Q  C8   C9   aromatic  1.423  0.020  1.423
 57Q  C12  C11  aromatic  1.405  0.020  1.405
 57Q  C9   C10  aromatic  1.400  0.020  1.400
 57Q  C11  C10  aromatic  1.381  0.020  1.381
 57Q  C16  H2   single    0.970  0.020  1.090
 57Q  C16  H3   single    0.970  0.020  1.090
 57Q  C15  H4   single    0.970  0.020  1.090
 57Q  C15  H5   single    0.970  0.020  1.090
 57Q  C13  H6   single    0.930  0.020  1.080
 57Q  C12  H7   single    0.930  0.020  1.080
 57Q  C11  H8   single    0.930  0.020  1.080
 57Q  C10  H9   single    0.930  0.020  1.080
 57Q  C8   H10  single    0.930  0.020  1.080
 57Q  C3   H11  single    0.930  0.020  1.080
 57Q  C2   H12  single    0.930  0.020  1.080
 57Q  C5   H13  single    0.930  0.020  1.080
 57Q  C6   H14  single    0.930  0.020  1.080
 57Q  C1   H15  single    0.930  0.020  1.080

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
 57Q  C16  C17  O2   115.77  3.000
 57Q  C16  C17  O1   117.40  3.000
 57Q  O2   C17  O1   126.83  3.000
 57Q  H3   C16  H2   105.03  3.000
 57Q  H3   C16  C15  110.02  3.000
 57Q  H2   C16  C15  110.37  3.000
 57Q  H3   C16  C17  108.45  3.000
 57Q  H2   C16  C17  108.48  3.000
 57Q  C15  C16  C17  114.08  3.000
 57Q  H5   C15  H4   106.29  3.000
 57Q  H5   C15  N    107.85  3.000
 57Q  H4   C15  N    108.09  3.000
 57Q  H5   C15  C16  110.48  3.000
 57Q  H4   C15  C16  110.76  3.000
 57Q  N    C15  C16  113.09  3.000
 57Q  C7   N    C14  108.47  3.000
 57Q  C14  N    C15  123.61  3.000
 57Q  C7   N    C15  127.68  3.000
 57Q  C9   C14  C13  121.83  3.000
 57Q  C9   C14  N    108.33  3.000
 57Q  C13  C14  N    129.82  3.000
 57Q  H6   C13  C12  120.58  3.000
 57Q  H6   C13  C14  121.79  3.000
 57Q  C12  C13  C14  117.63  3.000
 57Q  H7   C12  C11  119.37  3.000
 57Q  H7   C12  C13  119.31  3.000
 57Q  C11  C12  C13  121.32  3.000
 57Q  H8   C11  C10  119.75  3.000
 57Q  H8   C11  C12  119.27  3.000
 57Q  C10  C11  C12  120.98  3.000
 57Q  H9   C10  C9   120.54  3.000
 57Q  H9   C10  C11  120.51  3.000
 57Q  C9   C10  C11  118.95  3.000
 57Q  C8   C9   C10  134.29  3.000
 57Q  C10  C9   C14  119.29  3.000
 57Q  C8   C9   C14  106.42  3.000
 57Q  H10  C8   C7   125.38  3.000
 57Q  H10  C8   C9   127.38  3.000
 57Q  C7   C8   C9   107.22  3.000
 57Q  C4   C7   C8   126.63  3.000
 57Q  C8   C7   N    109.56  3.000
 57Q  C4   C7   N    123.81  3.000
 57Q  C5   C4   C3   118.60  3.000
 57Q  C3   C4   C7   119.09  3.000
 57Q  C5   C4   C7   122.27  3.000
 57Q  H11  C3   C2   119.72  3.000
 57Q  H11  C3   C4   119.56  3.000
 57Q  C2   C3   C4   120.71  3.000
 57Q  H12  C2   C1   120.13  3.000
 57Q  H12  C2   C3   119.67  3.000
 57Q  C1   C2   C3   120.20  3.000
 57Q  H13  C5   C6   119.13  3.000
 57Q  H13  C5   C4   120.22  3.000
 57Q  C6   C5   C4   120.63  3.000
 57Q  H14  C6   C1   120.17  3.000
 57Q  H14  C6   C5   119.55  3.000
 57Q  C1   C6   C5   120.28  3.000
 57Q  H15  C1   C6   120.22  3.000
 57Q  H15  C1   C2   120.20  3.000
 57Q  C6   C1   C2   119.57  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
 57Q  CONST_03  C9   C8   C7   N       0.00   0.0  0
 57Q  CONST_04  C12  C13  C14  N     180.00   0.0  0
 57Q  CONST_05  C8   C9   C14  N       0.00   0.0  0
 57Q  CONST_06  C10  C9   C14  N     180.00   0.0  0
 57Q  CONST_07  C4   C7   N    C14   180.00   0.0  0
 57Q  CONST_08  C8   C7   N    C14     0.00   0.0  0
 57Q  CONST_09  C11  C12  C13  C14     0.00   0.0  0
 57Q  CONST_10  C7   C8   C9   C14     0.00   0.0  0
 57Q  CONST_11  C11  C10  C9   C14     0.00   0.0  0
 57Q  CONST_12  C7   N    C14  C13   180.00   0.0  0
 57Q  CONST_13  C8   C9   C14  C13   180.00   0.0  0
 57Q  CONST_14  C10  C9   C14  C13     0.00   0.0  0
 57Q  CONST_15  C10  C11  C12  C13     0.00   0.0  0
 57Q  CONST_16  C9   C14  C13  C12     0.00   0.0  0
 57Q  CONST_17  C9   C10  C11  C12     0.00   0.0  0
 57Q  CONST_18  C8   C9   C10  C11   180.00   0.0  0
 57Q  CONST_19  C7   C8   C9   C10   180.00   0.0  0
 57Q  CONST_20  C7   N    C14  C9      0.00   0.0  0
 57Q  CONST_21  C4   C7   C8   C9    180.00   0.0  0
 57Q  CONST_24  C6   C5   C4   C7    180.00   0.0  0
 57Q  CONST_25  C2   C3   C4   C7    180.00   0.0  0
 57Q  CONST_26  C1   C6   C5   C4      0.00   0.0  0
 57Q  CONST_27  C1   C2   C3   C4      0.00   0.0  0
 57Q  CONST_28  C6   C1   C2   C3      0.00   0.0  0
 57Q  CONST_29  C6   C5   C4   C3      0.00   0.0  0
 57Q  CONST_30  C5   C6   C1   C2      0.00   0.0  0
 57Q  CONST_31  C5   C4   C3   C2      0.00   0.0  0
 57Q  CONST_32  C4   C7   N    C15     0.00   0.0  0
 57Q  CONST_33  C8   C7   N    C15   180.00   0.0  0
 57Q  CONST_34  C13  C14  N    C15     0.00   0.0  0
 57Q  CONST_35  C9   C14  N    C15   180.00   0.0  0
 57Q  CONST_36  H10  C8   C7   N     180.00   0.0  0
 57Q  CONST_37  H6   C13  C14  N       0.00   0.0  0
 57Q  CONST_38  H7   C12  C13  C14   180.00   0.0  0
 57Q  CONST_39  H9   C10  C9   C14   180.00   0.0  0
 57Q  CONST_40  H8   C11  C12  C13   180.00   0.0  0
 57Q  CONST_41  H13  C5   C4   C7      0.00   0.0  0
 57Q  CONST_42  H11  C3   C4   C7      0.00   0.0  0
 57Q  CONST_43  H14  C6   C5   C4    180.00   0.0  0
 57Q  CONST_44  H12  C2   C3   C4    180.00   0.0  0
 57Q  CONST_45  H15  C1   C2   C3    180.00   0.0  0
 57Q  Var_01    C7   N    C15  C16   108.40  30.0  2
 57Q  Var_02    N    C15  C16  C17  -178.43  30.0  3
 57Q  Var_03    C15  C16  C17  O1      1.07  30.0  3

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
 57Q  plan-1  C7   0.020
 57Q  plan-1  C4   0.020
 57Q  plan-1  C3   0.020
 57Q  plan-1  C2   0.020
 57Q  plan-1  C5   0.020
 57Q  plan-1  C6   0.020
 57Q  plan-1  C1   0.020
 57Q  plan-1  H11  0.020
 57Q  plan-1  H12  0.020
 57Q  plan-1  H13  0.020
 57Q  plan-1  H14  0.020
 57Q  plan-1  H15  0.020
 57Q  plan-2  C15  0.020
 57Q  plan-2  N    0.020
 57Q  plan-2  C14  0.020
 57Q  plan-2  C13  0.020
 57Q  plan-2  C12  0.020
 57Q  plan-2  C11  0.020
 57Q  plan-2  C10  0.020
 57Q  plan-2  C9   0.020
 57Q  plan-2  C8   0.020
 57Q  plan-2  C7   0.020
 57Q  plan-2  C4   0.020
 57Q  plan-2  H6   0.020
 57Q  plan-2  H7   0.020
 57Q  plan-2  H8   0.020
 57Q  plan-2  H9   0.020
 57Q  plan-2  H10  0.020
 57Q  plan-3  O1   0.020
 57Q  plan-3  C17  0.020
 57Q  plan-3  O2   0.020
 57Q  plan-3  C16  0.020

