# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:54:56 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 3-(5-methoxy-1H-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]cc(CCC(O)=O)c2c1
#
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
 ET0  ET0  '3-(5-methoxy-1H-indol-3-yl)propanoic acid'  ligand  28  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ET0
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
 ET0  N1    N  NR15   0  -0.691   0.7350   2.8717   0.2120
 ET0  C4    C  CR56   0   0.337   1.4705   1.7200   0.1871
 ET0  C5    C  C      0   0.411  -3.8382  -1.0211   0.2131
 ET0  C6    C  CR16   0  -0.486   1.0940  -0.6313  -0.2854
 ET0  C8    C  CR16   0  -0.293   2.8160   1.4872   0.4403
 ET0  C10   C  CR6    0   0.382   2.4376  -0.8655  -0.0353
 ET0  O2    O  O      0  -0.608  -4.2850  -1.0321  -0.9509
 ET0  O1    O  OC    -1  -0.632  -4.3361  -1.6031   1.2004
 ET0  C9    C  CH2    0  -0.576  -2.5536  -0.2196   0.4847
 ET0  C2    C  CR5    0   0.010  -0.7010   1.2437  -0.3741
 ET0  C3    C  CR15   0  -0.090  -0.5585   2.5803  -0.1233
 ET0  C1    C  CR56   0   0.047   0.5979   0.6700  -0.1763
 ET0  C11   C  CR16   0  -0.406   3.2932   0.1918   0.3274
 ET0  O3    O  O2     0  -0.484   2.8542  -2.1516  -0.1613
 ET0  C12   C  CH3    0  -0.432   4.2151  -2.4493   0.0553
 ET0  H6    H  HCR6   0   0.241   0.4461  -1.4545  -0.5646
 ET0  H7    H  HCH2   0   0.216  -1.7631  -0.2081  -1.5176
 ET0  H7A   H  HCH2   0   0.225  -2.6910   1.2116  -1.1196
 ET0  H8    H  HCR6   0   0.260   3.4872   2.2904   0.7178
 ET0  H9    H  HCH2   0   0.222  -2.7589   0.5060   1.2791
 ET0  H9A   H  HCH2   0   0.225  -1.8081  -0.8987   0.9144
 ET0  H3    H  HCR5   0   0.275  -1.3008   3.3626  -0.1645
 ET0  H11   H  HCR6   0   0.270   4.3417   0.0148   0.5237
 ET0  H12   H  HCH3   0   0.221   4.8719  -1.9262  -0.6461
 ET0  H12A  H  HCH3   0   0.221   4.5356  -2.2125   1.0740
 ET0  H12B  H  HCH3   0   0.254   4.3271  -3.5198  -0.1018
 ET0  HN1   H  HNR5   0   0.403   1.0835   3.7885   0.4323
 ET0  C7    C  CH2    0  -0.520  -1.9569   0.5104  -0.7163

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
 ET0  C4   N1    aromatic  1.367  0.020  1.367
 ET0  N1   C3    aromatic  1.368  0.020  1.368
 ET0  C8   C4    aromatic  1.389  0.020  1.389
 ET0  C4   C1    aromatic  1.413  0.020  1.413
 ET0  C9   C5    single    1.538  0.020  1.538
 ET0  C5   O2    deloc     1.247  0.020  1.247
 ET0  C5   O1    deloc     1.250  0.020  1.250
 ET0  C10  C6    aromatic  1.387  0.020  1.387
 ET0  C6   C1    aromatic  1.397  0.020  1.397
 ET0  C6   H6    single    0.930  0.020  1.080
 ET0  C2   C7    single    1.494  0.020  1.494
 ET0  C7   C9    single    1.527  0.020  1.527
 ET0  C7   H7    single    0.970  0.020  1.090
 ET0  C7   H7A   single    0.970  0.020  1.090
 ET0  C11  C8    aromatic  1.385  0.020  1.385
 ET0  C8   H8    single    0.930  0.020  1.080
 ET0  C11  C10   aromatic  1.408  0.020  1.408
 ET0  O3   C10   single    1.358  0.020  1.358
 ET0  C9   H9    single    0.970  0.020  1.090
 ET0  C9   H9A   single    0.970  0.020  1.090
 ET0  C1   C2    aromatic  1.434  0.020  1.434
 ET0  C2   C3    aromatic  1.367  0.020  1.367
 ET0  C3   H3    single    0.930  0.020  1.080
 ET0  C11  H11   single    0.930  0.020  1.080
 ET0  C12  O3    single    1.410  0.020  1.410
 ET0  C12  H12   single    0.970  0.020  1.090
 ET0  C12  H12A  single    0.970  0.020  1.090
 ET0  C12  H12B  single    0.970  0.020  1.090
 ET0  N1   HN1   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
 ET0  HN1   N1   C3    125.16  3.000
 ET0  HN1   N1   C4    125.87  3.000
 ET0  C3    N1   C4    108.96  3.000
 ET0  C1    C4   C8    121.38  3.000
 ET0  C1    C4   N1    107.37  3.000
 ET0  C8    C4   N1    131.25  3.000
 ET0  C9    C5   O1    115.84  3.000
 ET0  O1    C5   O2    126.21  3.000
 ET0  C9    C5   O2    117.95  3.000
 ET0  H6    C6   C1    121.01  3.000
 ET0  H6    C6   C10   119.82  3.000
 ET0  C1    C6   C10   119.17  3.000
 ET0  H8    C8   C11   120.07  3.000
 ET0  H8    C8   C4    121.52  3.000
 ET0  C11   C8   C4    118.41  3.000
 ET0  O3    C10  C11   123.29  3.000
 ET0  O3    C10  C6    116.14  3.000
 ET0  C11   C10  C6    120.57  3.000
 ET0  H9A   C9   H9    104.69  3.000
 ET0  H9A   C9   C7    109.80  3.000
 ET0  H9    C9   C7    109.09  3.000
 ET0  H9A   C9   C5    108.32  3.000
 ET0  H9    C9   C5    108.46  3.000
 ET0  C7    C9   C5    115.89  3.000
 ET0  C1    C2   C3    105.74  3.000
 ET0  C3    C2   C7    127.54  3.000
 ET0  C1    C2   C7    126.65  3.000
 ET0  H3    C3   C2    129.04  3.000
 ET0  H3    C3   N1    120.36  3.000
 ET0  C2    C3   N1    110.60  3.000
 ET0  C2    C1   C6    133.13  3.000
 ET0  C2    C1   C4    107.32  3.000
 ET0  C6    C1   C4    119.54  3.000
 ET0  H11   C11  C10   120.88  3.000
 ET0  H11   C11  C8    118.19  3.000
 ET0  C10   C11  C8    120.94  3.000
 ET0  C12   O3   C10   118.81  3.000
 ET0  H12B  C12  H12A  108.50  3.000
 ET0  H12B  C12  H12   108.43  3.000
 ET0  H12A  C12  H12   108.52  3.000
 ET0  H12B  C12  O3    106.56  3.000
 ET0  H12A  C12  O3    112.35  3.000
 ET0  H12   C12  O3    112.34  3.000
 ET0  H7A   C7   H7    105.68  3.000
 ET0  H7A   C7   C2    109.54  3.000
 ET0  H7    C7   C2    109.96  3.000
 ET0  H7A   C7   C9    109.55  3.000
 ET0  H7    C7   C9    109.36  3.000
 ET0  C2    C7   C9    112.52  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
 ET0  CONST_01  C11  C8   C4   N1    180.00   0.0  0
 ET0  CONST_02  C6   C1   C4   N1    180.00   0.0  0
 ET0  CONST_03  C2   C1   C4   N1      0.00   0.0  0
 ET0  CONST_04  C1   C2   C3   N1      0.00   0.0  0
 ET0  CONST_05  C2   C3   N1   C4      0.00   0.0  0
 ET0  CONST_06  C10  C11  C8   C4      0.00   0.0  0
 ET0  CONST_07  C10  C6   C1   C4      0.00   0.0  0
 ET0  CONST_08  C3   C2   C1   C4      0.00   0.0  0
 ET0  CONST_09  C8   C11  C10  C6      0.00   0.0  0
 ET0  CONST_10  C8   C4   C1   C6      0.00   0.0  0
 ET0  CONST_11  C3   C2   C1   C6    180.00   0.0  0
 ET0  CONST_12  C3   N1   C4   C8    180.00   0.0  0
 ET0  CONST_13  C2   C1   C4   C8    180.00   0.0  0
 ET0  CONST_14  C2   C1   C6   C10   180.00   0.0  0
 ET0  CONST_15  C1   C4   N1   C3      0.00   0.0  0
 ET0  CONST_16  C11  C8   C4   C1      0.00   0.0  0
 ET0  CONST_17  C11  C10  C6   C1      0.00   0.0  0
 ET0  CONST_18  C7   C2   C3   N1    180.00   0.0  0
 ET0  CONST_19  C7   C2   C1   C4    180.00   0.0  0
 ET0  CONST_20  C7   C2   C1   C6      0.00   0.0  0
 ET0  CONST_21  O3   C10  C11  C8    180.00   0.0  0
 ET0  CONST_22  O3   C10  C6   C1    180.00   0.0  0
 ET0  CONST_23  H8   C8   C4   N1      0.00   0.0  0
 ET0  CONST_24  H3   C3   N1   C4    180.00   0.0  0
 ET0  CONST_25  H11  C11  C8   C4    180.00   0.0  0
 ET0  CONST_26  H6   C6   C1   C4    180.00   0.0  0
 ET0  CONST_27  HN1  N1   C4   C8      0.00   0.0  0
 ET0  Var_01    C1   C2   C7   C9     76.39  30.0  3
 ET0  Var_02    C2   C7   C9   C5   -179.00  30.0  1
 ET0  Var_03    H12  C12  O3   C10   -61.04  30.0  3
 ET0  Var_04    O2   C5   C9   C7      0.85  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
 ET0  plan-1  N1   0.020
 ET0  plan-1  C4   0.020
 ET0  plan-1  C6   0.020
 ET0  plan-1  C8   0.020
 ET0  plan-1  C10  0.020
 ET0  plan-1  C2   0.020
 ET0  plan-1  C3   0.020
 ET0  plan-1  C1   0.020
 ET0  plan-1  C11  0.020
 ET0  plan-1  O3   0.020
 ET0  plan-1  H6   0.020
 ET0  plan-1  H8   0.020
 ET0  plan-1  H3   0.020
 ET0  plan-1  H11  0.020
 ET0  plan-1  HN1  0.020
 ET0  plan-1  C7   0.020
 ET0  plan-2  C5   0.020
 ET0  plan-2  O2   0.020
 ET0  plan-2  O1   0.020
 ET0  plan-2  C9   0.020

