# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:36:58 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(1H-indol-3-ylacetyl)glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)Cc1c[nH]c2ccccc12
#
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
 IAG  IAG  N-(1H-indol-3-ylacetyl)glycine  ligand  29  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IAG
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
 IAG  O3    O  OH1   0  -0.585   0.7784  -0.7677   5.6525
 IAG  C12   C  C     0   0.520   0.3420   0.0514   4.7113
 IAG  O2    O  O     0  -0.435   0.0035   1.1910   4.9055
 IAG  C11   C  CH2   0  -0.366   0.3246  -0.6309   3.3680
 IAG  N2    N  NH1   0  -0.652  -0.1670   0.2628   2.3579
 IAG  C10   C  C     0   0.568  -0.3094  -0.1232   1.0785
 IAG  O1    O  O     0  -0.484  -0.0113  -1.2435   0.6981
 IAG  C9    C  CH2   0  -0.723  -0.8651   0.9542   0.1587
 IAG  C2    C  CR5   0   0.046  -1.0117   0.5087  -1.2515
 IAG  C1    C  CR15  0  -0.086  -2.1760   0.2622  -1.9208
 IAG  N1    N  NR15  0  -0.687  -1.9085  -0.1200  -3.2055
 IAG  C7    C  CR56  0   0.043   0.0442   0.2663  -2.1868
 IAG  C8    C  CR56  0   0.351  -0.5585  -0.1265  -3.4021
 IAG  C6    C  CR16  0  -0.306   0.1926  -0.4417  -4.5338
 IAG  C5    C  CR16  0  -0.285   1.5679  -0.3545  -4.4303
 IAG  C4    C  CR16  0  -0.272   2.1872   0.0364  -3.2309
 IAG  C3    C  CR16  0  -0.372   1.4390   0.3437  -2.1112
 IAG  HO3   H  HOH1  0   0.489   0.7860  -0.3200   6.5121
 IAG  H111  H  HCH2  0   0.289   1.3386  -0.9745   3.1402
 IAG  H112  H  HCH2  0   0.287  -0.2954  -1.5297   3.4441
 IAG  HN2   H  HNH1  0   0.406  -0.4446   1.1912   2.6367
 IAG  HC91  H  HCH2  0   0.292  -1.8294   1.2847   0.5548
 IAG  HC92  H  HCH2  0   0.283  -0.2039   1.8258   0.2190
 IAG  HC1   H  HCR5  0   0.281  -3.1943   0.3351  -1.5712
 IAG  HN1   H  HNR5  0   0.408  -2.6048  -0.3455  -3.8956
 IAG  HC6   H  HCR6  0   0.258  -0.2810  -0.7455  -5.4587
 IAG  HC5   H  HCR6  0   0.248   2.1805  -0.5935  -5.2901
 IAG  HC4   H  HCR6  0   0.245   3.2673   0.0927  -3.1881
 IAG  HC3   H  HCR6  0   0.239   1.9264   0.6450  -1.1913

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
 IAG  O3   C12   single    1.322  0.020  1.322
 IAG  O3   HO3   single    0.850  0.020  0.980
 IAG  C12  O2    double    1.205  0.020  1.205
 IAG  C12  C11   single    1.507  0.020  1.507
 IAG  C11  N2    single    1.436  0.020  1.436
 IAG  C11  H111  single    0.970  0.020  1.090
 IAG  C11  H112  single    0.970  0.020  1.090
 IAG  N2   C10   single    1.344  0.020  1.344
 IAG  N2   HN2   single    0.860  0.020  1.020
 IAG  C10  O1    double    1.220  0.020  1.220
 IAG  C10  C9    single    1.522  0.020  1.522
 IAG  C9   C2    single    1.486  0.020  1.486
 IAG  C9   HC91  single    0.970  0.020  1.090
 IAG  C9   HC92  single    0.970  0.020  1.090
 IAG  C2   C1    aromatic  1.365  0.020  1.365
 IAG  C2   C7    aromatic  1.431  0.020  1.431
 IAG  C1   N1    aromatic  1.367  0.020  1.367
 IAG  C1   HC1   single    0.930  0.020  1.080
 IAG  N1   C8    aromatic  1.364  0.020  1.364
 IAG  N1   HN1   single    0.860  0.020  1.020
 IAG  C7   C8    aromatic  1.412  0.020  1.412
 IAG  C7   C3    aromatic  1.399  0.020  1.399
 IAG  C8   C6    aromatic  1.394  0.020  1.394
 IAG  C6   C5    aromatic  1.382  0.020  1.382
 IAG  C6   HC6   single    0.930  0.020  1.080
 IAG  C5   C4    aromatic  1.405  0.020  1.405
 IAG  C5   HC5   single    0.930  0.020  1.080
 IAG  C4   C3    aromatic  1.381  0.020  1.381
 IAG  C4   HC4   single    0.930  0.020  1.080
 IAG  C3   HC3   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
 IAG  HO3   O3   C12   110.35  3.000
 IAG  C11   C12  O2    124.68  3.000
 IAG  C11   C12  O3    110.97  3.000
 IAG  O2    C12  O3    124.35  3.000
 IAG  H112  C11  H111  106.35  3.000
 IAG  H112  C11  N2    111.48  3.000
 IAG  H111  C11  N2    111.48  3.000
 IAG  H112  C11  C12   108.45  3.000
 IAG  H111  C11  C12   108.49  3.000
 IAG  N2    C11  C12   110.44  3.000
 IAG  HN2   N2   C10   119.90  3.000
 IAG  HN2   N2   C11   118.23  3.000
 IAG  C10   N2   C11   121.82  3.000
 IAG  C9    C10  O1    123.43  3.000
 IAG  C9    C10  N2    114.25  3.000
 IAG  O1    C10  N2    122.32  3.000
 IAG  HC92  C9   HC91  105.77  3.000
 IAG  HC92  C9   C2    110.50  3.000
 IAG  HC91  C9   C2    110.32  3.000
 IAG  HC92  C9   C10   108.04  3.000
 IAG  HC91  C9   C10   108.48  3.000
 IAG  C2    C9   C10   113.41  3.000
 IAG  C7    C2   C1    106.16  3.000
 IAG  C7    C2   C9    126.73  3.000
 IAG  C1    C2   C9    127.11  3.000
 IAG  HC1   C1   N1    120.54  3.000
 IAG  HC1   C1   C2    129.33  3.000
 IAG  N1    C1   C2    110.14  3.000
 IAG  HN1   N1   C8    125.80  3.000
 IAG  HN1   N1   C1    124.89  3.000
 IAG  C8    N1   C1    109.30  3.000
 IAG  C3    C7   C8    119.17  3.000
 IAG  C3    C7   C2    133.70  3.000
 IAG  C8    C7   C2    107.13  3.000
 IAG  C6    C8   C7    122.10  3.000
 IAG  C6    C8   N1    130.63  3.000
 IAG  C7    C8   N1    107.28  3.000
 IAG  HC6   C6   C5    121.14  3.000
 IAG  HC6   C6   C8    121.41  3.000
 IAG  C5    C6   C8    117.46  3.000
 IAG  HC5   C5   C4    119.34  3.000
 IAG  HC5   C5   C6    119.33  3.000
 IAG  C4    C5   C6    121.33  3.000
 IAG  HC4   C4   C3    119.79  3.000
 IAG  HC4   C4   C5    119.21  3.000
 IAG  C3    C4   C5    121.00  3.000
 IAG  HC3   C3   C4    120.42  3.000
 IAG  HC3   C3   C7    120.64  3.000
 IAG  C4    C3   C7    118.94  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
 IAG  CONST_01  C8   N1   C1   C2      0.00   0.0  0
 IAG  CONST_02  N1   C8   C7   C2      0.00   0.0  0
 IAG  CONST_03  C6   C8   C7   C2    180.00   0.0  0
 IAG  CONST_04  C4   C3   C7   C2    180.00   0.0  0
 IAG  CONST_05  C8   C7   C2   C1      0.00   0.0  0
 IAG  CONST_06  C3   C7   C2   C1    180.00   0.0  0
 IAG  CONST_07  C7   C8   N1   C1      0.00   0.0  0
 IAG  CONST_08  C6   C8   N1   C1    180.00   0.0  0
 IAG  CONST_09  C7   C2   C1   N1      0.00   0.0  0
 IAG  CONST_10  C3   C7   C8   N1    180.00   0.0  0
 IAG  CONST_11  C5   C6   C8   N1    180.00   0.0  0
 IAG  CONST_12  C5   C6   C8   C7      0.00   0.0  0
 IAG  CONST_13  C5   C4   C3   C7      0.00   0.0  0
 IAG  CONST_14  C4   C3   C7   C8      0.00   0.0  0
 IAG  CONST_15  C4   C5   C6   C8      0.00   0.0  0
 IAG  CONST_16  C3   C7   C8   C6      0.00   0.0  0
 IAG  CONST_17  C3   C4   C5   C6      0.00   0.0  0
 IAG  CONST_18  N1   C1   C2   C9    180.00   0.0  0
 IAG  CONST_19  C8   C7   C2   C9    180.00   0.0  0
 IAG  CONST_20  C3   C7   C2   C9      0.00   0.0  0
 IAG  CONST_21  HN1  N1   C1   C2    180.00   0.0  0
 IAG  CONST_22  HC3  C3   C7   C2      0.00   0.0  0
 IAG  CONST_23  HC6  C6   C8   N1      0.00   0.0  0
 IAG  CONST_24  HC1  C1   C2   C7    180.00   0.0  0
 IAG  CONST_25  HC4  C4   C3   C7    180.00   0.0  0
 IAG  CONST_26  HC5  C5   C6   C8    180.00   0.0  0
 IAG  CONST_27  O1   C10  N2   C11     0.00   0.0  0
 IAG  CONST_28  C9   C10  N2   C11   180.00   0.0  0
 IAG  CONST_29  HN2  N2   C10  O1    180.00   0.0  0
 IAG  CONST_30  HO3  O3   C12  O2      0.00   0.0  0
 IAG  Var_01    C1   C2   C9   C10   109.15  30.0  2
 IAG  Var_02    C2   C9   C10  N2    179.86  30.0  3
 IAG  Var_03    N2   C11  C12  O3    179.27  30.0  3
 IAG  Var_04    C10  N2   C11  C12  -178.31  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
 IAG  plan-1  C9   0.020
 IAG  plan-1  C2   0.020
 IAG  plan-1  C1   0.020
 IAG  plan-1  N1   0.020
 IAG  plan-1  C7   0.020
 IAG  plan-1  C8   0.020
 IAG  plan-1  C6   0.020
 IAG  plan-1  C5   0.020
 IAG  plan-1  C4   0.020
 IAG  plan-1  C3   0.020
 IAG  plan-1  HC1  0.020
 IAG  plan-1  HN1  0.020
 IAG  plan-1  HC6  0.020
 IAG  plan-1  HC5  0.020
 IAG  plan-1  HC4  0.020
 IAG  plan-1  HC3  0.020
 IAG  plan-2  C11  0.020
 IAG  plan-2  N2   0.020
 IAG  plan-2  C10  0.020
 IAG  plan-2  O1   0.020
 IAG  plan-2  C9   0.020
 IAG  plan-2  HN2  0.020
 IAG  plan-3  O3   0.020
 IAG  plan-3  C12  0.020
 IAG  plan-3  O2   0.020
 IAG  plan-3  C11  0.020
 IAG  plan-3  HO3  0.020

