# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:57:54 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-indol-1-ylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCn1ccc2ccccc12
#
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
 EQ5  EQ5  '3-indol-1-ylpropanoic acid'  ligand  24  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EQ5
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
 EQ5  C10   C  CH2    0  -0.302   1.2279  -0.5400  -0.7198
 EQ5  C01   C  CR16   0  -0.309  -1.1959   1.3881  -0.3790
 EQ5  C02   C  CR56   0   0.364  -1.1718   0.0007  -0.2290
 EQ5  C03   C  CR56   0   0.053  -2.3198  -0.7315   0.1550
 EQ5  C04   C  CR16   0  -0.351  -3.5166  -0.0449   0.3938
 EQ5  C05   C  CR16   0  -0.274  -3.5414   1.3284   0.2497
 EQ5  C06   C  CR16   0  -0.284  -2.3908   2.0374  -0.1351
 EQ5  C07   C  CR15   0  -0.431  -1.9300  -2.1045   0.2036
 EQ5  C08   C  CR15   0  -0.030  -0.6090  -2.1433  -0.1398
 EQ5  N09   N  NR5    0  -0.516  -0.1466  -0.8852  -0.4080
 EQ5  C11   C  CH2    0  -0.597   1.9803   0.0171   0.4796
 EQ5  C12   C  C      0   0.420   3.4481   0.3786   0.1851
 EQ5  O13   O  O      0  -0.607   3.9049   0.0492  -0.9272
 EQ5  O14   O  OC    -1  -0.623   4.0611   0.9655   1.0983
 EQ5  H101  H  HCH2   0   0.253   1.7144  -1.4409  -1.0896
 EQ5  H102  H  HCH2   0   0.245   1.2266   0.1750  -1.5444
 EQ5  H011  H  HCR6   0   0.259  -0.3142   1.9422  -0.6763
 EQ5  H041  H  HCR6   0   0.243  -4.4092  -0.5820   0.6906
 EQ5  H051  H  HCR6   0   0.244  -4.4591   1.8713   0.4369
 EQ5  H061  H  HCR6   0   0.247  -2.4411   3.1135  -0.2398
 EQ5  H071  H  HCR5   0   0.244  -2.5477  -2.9526   0.4530
 EQ5  H081  H  HCR5   0   0.279   0.0541  -2.9910  -0.2217
 EQ5  H112  H  HCH2   0   0.234   1.4688   0.9019   0.8703
 EQ5  H111  H  HCH2   0   0.239   1.9592  -0.7174   1.2921

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
 EQ5  C05  C04   aromatic  1.381  0.020  1.381
 EQ5  C05  C06   aromatic  1.405  0.020  1.405
 EQ5  C04  C03   aromatic  1.400  0.020  1.400
 EQ5  C06  C01   aromatic  1.382  0.020  1.382
 EQ5  C03  C07   aromatic  1.428  0.020  1.428
 EQ5  C03  C02   aromatic  1.415  0.020  1.415
 EQ5  C07  C08   aromatic  1.366  0.020  1.366
 EQ5  C01  C02   aromatic  1.396  0.020  1.396
 EQ5  C02  N09   aromatic  1.367  0.020  1.367
 EQ5  C08  N09   aromatic  1.367  0.020  1.367
 EQ5  N09  C10   single    1.451  0.020  1.451
 EQ5  C10  C11   single    1.522  0.020  1.522
 EQ5  C11  C12   single    1.540  0.020  1.540
 EQ5  C12  O13   deloc     1.247  0.020  1.247
 EQ5  C12  O14   deloc     1.247  0.020  1.247
 EQ5  C10  H101  single    0.970  0.020  1.090
 EQ5  C10  H102  single    0.970  0.020  1.090
 EQ5  C01  H011  single    0.930  0.020  1.080
 EQ5  C04  H041  single    0.930  0.020  1.080
 EQ5  C05  H051  single    0.930  0.020  1.080
 EQ5  C06  H061  single    0.930  0.020  1.080
 EQ5  C07  H071  single    0.930  0.020  1.080
 EQ5  C08  H081  single    0.930  0.020  1.080
 EQ5  C11  H112  single    0.970  0.020  1.090
 EQ5  C11  H111  single    0.970  0.020  1.090

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
 EQ5  H102  C10  H101  106.63  3.000
 EQ5  H102  C10  C11   110.87  3.000
 EQ5  H101  C10  C11   110.47  3.000
 EQ5  H102  C10  N09   108.49  3.000
 EQ5  H101  C10  N09   107.42  3.000
 EQ5  C11   C10  N09   112.71  3.000
 EQ5  H011  C01  C06   120.80  3.000
 EQ5  H011  C01  C02   121.61  3.000
 EQ5  C06   C01  C02   117.59  3.000
 EQ5  N09   C02  C03   107.99  3.000
 EQ5  N09   C02  C01   130.03  3.000
 EQ5  C03   C02  C01   121.98  3.000
 EQ5  C07   C03  C04   134.34  3.000
 EQ5  C07   C03  C02   106.58  3.000
 EQ5  C04   C03  C02   119.08  3.000
 EQ5  H041  C04  C05   120.46  3.000
 EQ5  H041  C04  C03   120.52  3.000
 EQ5  C05   C04  C03   119.02  3.000
 EQ5  H051  C05  C06   119.24  3.000
 EQ5  H051  C05  C04   119.73  3.000
 EQ5  C06   C05  C04   121.04  3.000
 EQ5  H061  C06  C05   119.35  3.000
 EQ5  H061  C06  C01   119.36  3.000
 EQ5  C05   C06  C01   121.29  3.000
 EQ5  H071  C07  C08   126.15  3.000
 EQ5  H071  C07  C03   127.42  3.000
 EQ5  C08   C07  C03   106.43  3.000
 EQ5  H081  C08  N09   120.01  3.000
 EQ5  H081  C08  C07   129.48  3.000
 EQ5  N09   C08  C07   110.51  3.000
 EQ5  C08   N09  C02   108.49  3.000
 EQ5  C08   N09  C10   125.56  3.000
 EQ5  C02   N09  C10   125.77  3.000
 EQ5  H111  C11  H112  105.57  3.000
 EQ5  H111  C11  C12   108.52  3.000
 EQ5  H112  C11  C12   108.90  3.000
 EQ5  H111  C11  C10   109.24  3.000
 EQ5  H112  C11  C10   110.27  3.000
 EQ5  C12   C11  C10   113.98  3.000
 EQ5  O14   C12  O13   126.70  3.000
 EQ5  O14   C12  C11   116.05  3.000
 EQ5  O13   C12  C11   117.25  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
 EQ5  CONST_01  C04   C05  C06  C01    0.00   0.0  0
 EQ5  CONST_02  C04   C03  C02  C01    0.00   0.0  0
 EQ5  CONST_03  C07   C03  C02  C01  180.00   0.0  0
 EQ5  CONST_04  C08   N09  C02  C01  180.00   0.0  0
 EQ5  CONST_05  C05   C04  C03  C02    0.00   0.0  0
 EQ5  CONST_06  C08   C07  C03  C02    0.00   0.0  0
 EQ5  CONST_07  C05   C06  C01  C02    0.00   0.0  0
 EQ5  CONST_08  C07   C08  N09  C02    0.00   0.0  0
 EQ5  CONST_09  C06   C05  C04  C03    0.00   0.0  0
 EQ5  CONST_10  N09   C08  C07  C03    0.00   0.0  0
 EQ5  CONST_11  C06   C01  C02  C03    0.00   0.0  0
 EQ5  CONST_12  C08   N09  C02  C03    0.00   0.0  0
 EQ5  CONST_13  C08   C07  C03  C04  180.00   0.0  0
 EQ5  CONST_14  N09   C02  C03  C04  180.00   0.0  0
 EQ5  CONST_15  C07   C03  C04  C05  180.00   0.0  0
 EQ5  CONST_16  N09   C02  C01  C06  180.00   0.0  0
 EQ5  CONST_17  N09   C02  C03  C07    0.00   0.0  0
 EQ5  CONST_18  C03   C02  N09  C10  180.00   0.0  0
 EQ5  CONST_19  C01   C02  N09  C10    0.00   0.0  0
 EQ5  CONST_20  C07   C08  N09  C10  180.00   0.0  0
 EQ5  CONST_21  H051  C05  C06  C01  180.00   0.0  0
 EQ5  CONST_22  H041  C04  C03  C02  180.00   0.0  0
 EQ5  CONST_23  H071  C07  C03  C02  180.00   0.0  0
 EQ5  CONST_24  H061  C06  C01  C02  180.00   0.0  0
 EQ5  CONST_25  H081  C08  N09  C02  180.00   0.0  0
 EQ5  CONST_26  H011  C01  C02  C03  180.00   0.0  0
 EQ5  Var_01    C11   C10  N09  C02   74.87  30.0  2
 EQ5  Var_02    C12   C11  C10  N09  179.34  30.0  3
 EQ5  Var_03    O13   C12  C11  C10   -7.73  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
 EQ5  plan-1  C10   0.020
 EQ5  plan-1  C01   0.020
 EQ5  plan-1  C02   0.020
 EQ5  plan-1  C03   0.020
 EQ5  plan-1  C04   0.020
 EQ5  plan-1  C05   0.020
 EQ5  plan-1  C06   0.020
 EQ5  plan-1  C07   0.020
 EQ5  plan-1  C08   0.020
 EQ5  plan-1  N09   0.020
 EQ5  plan-1  H011  0.020
 EQ5  plan-1  H041  0.020
 EQ5  plan-1  H051  0.020
 EQ5  plan-1  H061  0.020
 EQ5  plan-1  H071  0.020
 EQ5  plan-1  H081  0.020
 EQ5  plan-2  C11   0.020
 EQ5  plan-2  C12   0.020
 EQ5  plan-2  O13   0.020
 EQ5  plan-2  O14   0.020

