# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 23:51:47 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  35  20  .  2021-08-05  2021-08-05  
;
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  -0.519   1.3682  -3.5706  -1.3277
 57Q  C17  C  C     0   0.407   0.8878  -3.4841  -0.2252
 57Q  O2   O  OH1   0  -0.401   0.9336  -4.4602   0.6723
 57Q  C16  C  CH2   0  -0.133   0.1745  -2.2720   0.3057
 57Q  C15  C  CH2   0  -0.331   0.0943  -1.1530  -0.7256
 57Q  N    N  NR5   0  -0.571  -0.5590   0.0261  -0.2004
 57Q  C14  C  CR56  0   0.370  -1.9184   0.1505  -0.0803
 57Q  C13  C  CR16  0  -0.292  -2.9263  -0.7824  -0.3232
 57Q  C12  C  CR16  0  -0.246  -4.2333  -0.3766  -0.1286
 57Q  C11  C  CR16  0  -0.238  -4.5372   0.9266   0.2969
 57Q  C10  C  CR16  0  -0.328  -3.5376   1.8514   0.5256
 57Q  C9   C  CR56  0   0.108  -2.2053   1.4702   0.3291
 57Q  C8   C  CR15  0  -0.436  -0.9540   2.1417   0.4370
 57Q  C7   C  CR5   0   0.347   0.0226   1.2400   0.1083
 57Q  C4   C  CR6   0   0.043   1.4684   1.4813   0.0691
 57Q  C3   C  CR16  0  -0.277   1.9512   2.6108  -0.5945
 57Q  C2   C  CR16  0  -0.210   3.3095   2.8906  -0.6178
 57Q  C5   C  CR16  0  -0.273   2.3802   0.6411   0.7113
 57Q  C6   C  CR16  0  -0.214   3.7389   0.9177   0.6805
 57Q  C1   C  CR16  0  -0.238   4.2086   2.0427   0.0154
 57Q  H1   H  HOH1  0   0.358   1.4065  -5.2249   0.3104
 57Q  H2   H  HCH2  0   0.162  -0.8220  -2.5747   0.6382
 57Q  H3   H  HCH2  0   0.256   0.6917  -1.9350   1.2082
 57Q  H4   H  HCH2  0   0.245   1.0882  -0.8716  -1.0680
 57Q  H5   H  HCH2  0   0.218  -0.4554  -1.4873  -1.6075
 57Q  H6   H  HCR6  0   0.223  -2.7069  -1.7895  -0.6547
 57Q  H7   H  HCR6  0   0.209  -5.0378  -1.0781  -0.3072
 57Q  H8   H  HCR6  0   0.207  -5.5722   1.2078   0.4419
 57Q  H9   H  HCR6  0   0.205  -3.7809   2.8574   0.8444
 57Q  H10  H  HCR5  0   0.211  -0.7834   3.1609   0.7467
 57Q  H11  H  HCR6  0   0.228   1.2585   3.2655  -1.1079
 57Q  H12  H  HCR6  0   0.221   3.6664   3.7697  -1.1383
 57Q  H13  H  HCR6  0   0.245   2.0315  -0.2211   1.2651
 57Q  H14  H  HCR6  0   0.223   4.4297   0.2565   1.1869
 57Q  H15  H  HCR6  0   0.220   5.2686   2.2589  -0.0070

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  double    1.206  0.020  1.206
 57Q  O2   C17  single    1.327  0.020  1.327
 57Q  C17  C16  single    1.503  0.020  1.503
 57Q  C6   C5   aromatic  1.387  0.020  1.387
 57Q  C6   C1   aromatic  1.389  0.020  1.389
 57Q  C16  C15  single    1.524  0.020  1.524
 57Q  C5   C4   aromatic  1.396  0.020  1.396
 57Q  C1   C2   aromatic  1.389  0.020  1.389
 57Q  C15  N    single    1.447  0.020  1.447
 57Q  C2   C3   aromatic  1.387  0.020  1.387
 57Q  C4   C3   aromatic  1.396  0.020  1.396
 57Q  C4   C7   single    1.466  0.020  1.466
 57Q  N    C7   aromatic  1.381  0.020  1.381
 57Q  N    C14  aromatic  1.370  0.020  1.370
 57Q  C7   C8   aromatic  1.369  0.020  1.369
 57Q  C13  C14  aromatic  1.395  0.020  1.395
 57Q  C13  C12  aromatic  1.382  0.020  1.382
 57Q  C14  C9   aromatic  1.411  0.020  1.411
 57Q  C8   C9   aromatic  1.424  0.020  1.424
 57Q  C12  C11  aromatic  1.404  0.020  1.404
 57Q  C9   C10  aromatic  1.400  0.020  1.400
 57Q  C11  C10  aromatic  1.381  0.020  1.381
 57Q  O2   H1   single    0.850  0.020  0.980
 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   111.75  3.000
 57Q  C16  C17  O1   124.74  3.000
 57Q  O2   C17  O1   123.51  3.000
 57Q  H1   O2   C17  110.16  3.000
 57Q  H3   C16  H2   105.40  3.000
 57Q  H3   C16  C15  110.93  3.000
 57Q  H2   C16  C15  111.18  3.000
 57Q  H3   C16  C17  108.39  3.000
 57Q  H2   C16  C17  108.46  3.000
 57Q  C15  C16  C17  112.21  3.000
 57Q  H5   C15  H4   106.56  3.000
 57Q  H5   C15  N    108.39  3.000
 57Q  H4   C15  N    108.41  3.000
 57Q  H5   C15  C16  110.39  3.000
 57Q  H4   C15  C16  110.78  3.000
 57Q  N    C15  C16  112.12  3.000
 57Q  C7   N    C14  108.56  3.000
 57Q  C14  N    C15  123.63  3.000
 57Q  C7   N    C15  127.40  3.000
 57Q  C9   C14  C13  121.95  3.000
 57Q  C9   C14  N    108.18  3.000
 57Q  C13  C14  N    129.86  3.000
 57Q  H6   C13  C12  120.51  3.000
 57Q  H6   C13  C14  121.95  3.000
 57Q  C12  C13  C14  117.54  3.000
 57Q  H7   C12  C11  119.39  3.000
 57Q  H7   C12  C13  119.30  3.000
 57Q  C11  C12  C13  121.32  3.000
 57Q  H8   C11  C10  119.74  3.000
 57Q  H8   C11  C12  119.26  3.000
 57Q  C10  C11  C12  121.00  3.000
 57Q  H9   C10  C9   120.54  3.000
 57Q  H9   C10  C11  120.55  3.000
 57Q  C9   C10  C11  118.91  3.000
 57Q  C8   C9   C10  134.21  3.000
 57Q  C10  C9   C14  119.27  3.000
 57Q  C8   C9   C14  106.52  3.000
 57Q  H10  C8   C7   125.33  3.000
 57Q  H10  C8   C9   127.31  3.000
 57Q  C7   C8   C9   107.34  3.000
 57Q  C4   C7   C8   126.97  3.000
 57Q  C8   C7   N    109.40  3.000
 57Q  C4   C7   N    123.63  3.000
 57Q  C5   C4   C3   118.66  3.000
 57Q  C3   C4   C7   119.13  3.000
 57Q  C5   C4   C7   122.18  3.000
 57Q  H11  C3   C2   119.78  3.000
 57Q  H11  C3   C4   119.56  3.000
 57Q  C2   C3   C4   120.65  3.000
 57Q  H12  C2   C1   120.12  3.000
 57Q  H12  C2   C3   119.66  3.000
 57Q  C1   C2   C3   120.21  3.000
 57Q  H13  C5   C6   119.07  3.000
 57Q  H13  C5   C4   120.28  3.000
 57Q  C6   C5   C4   120.63  3.000
 57Q  H14  C6   C1   120.21  3.000
 57Q  H14  C6   C5   119.55  3.000
 57Q  C1   C6   C5   120.24  3.000
 57Q  H15  C1   C6   120.21  3.000
 57Q  H15  C1   C2   120.18  3.000
 57Q  C6   C1   C2   119.61  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  CONST_46  H1   O2   C17  O1      0.00   0.0  0
 57Q  Var_01    C7   N    C15  C16   109.31  30.0  2
 57Q  Var_02    N    C15  C16  C17  -178.36  30.0  3
 57Q  Var_03    C15  C16  C17  O1      1.24  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
 57Q  plan-3  H1   0.020

