# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:29:45 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  28  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 PERFECT
;

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  OC    -1  -0.610   0.6928  -0.5729   5.7571
 IAG  C12   C  C      0   0.398   0.2715   0.0891   4.7931
 IAG  O2    O  O      0  -0.601  -0.2117   1.2377   4.8131
 IAG  C11   C  CH2    0  -0.406   0.3658  -0.6125   3.4227
 IAG  N2    N  NH1    0  -0.634  -0.1394   0.2321   2.3722
 IAG  C10   C  C      0   0.553  -0.1574  -0.1034   1.0790
 IAG  O1    O  O      0  -0.502   0.2486  -1.1802   0.6620
 IAG  C9    C  CH2    0  -0.716  -0.7115   0.9804   0.1608
 IAG  C2    C  CR5    0   0.045  -0.9105   0.5299  -1.2420
 IAG  C1    C  CR15   0  -0.086  -2.1000   0.2946  -1.8697
 IAG  N1    N  NR15   0  -0.688  -1.8822  -0.0957  -3.1620
 IAG  C7    C  CR56   0   0.041   0.1088   0.2719  -2.2129
 IAG  C8    C  CR56   0   0.350  -0.5403  -0.1186  -3.4052
 IAG  C6    C  CR16   0  -0.307   0.1671  -0.4459  -4.5615
 IAG  C5    C  CR16   0  -0.285   1.5458  -0.3726  -4.5073
 IAG  C4    C  CR16   0  -0.272   2.2110   0.0167  -3.3320
 IAG  C3    C  CR16   0  -0.370   1.5063   0.3343  -2.1874
 IAG  H111  H  HCH2   0   0.238   1.4091  -0.8854   3.2354
 IAG  H112  H  HCH2   0   0.237  -0.1937  -1.5523   3.4714
 IAG  HN2   H  HNH1   0   0.386  -0.4912   1.1281   2.6781
 IAG  HC91  H  HCH2   0   0.281  -1.6514   1.3536   0.5760
 IAG  HC92  H  HCH2   0   0.279  -0.0177   1.8283   0.1918
 IAG  HC1   H  HCR5   0   0.280  -3.1047   0.3833  -1.4861
 IAG  HN1   H  HNR5   0   0.407  -2.6044  -0.3188  -3.8257
 IAG  HC6   H  HCR6   0   0.257  -0.3420  -0.7494  -5.4676
 IAG  HC5   H  HCR6   0   0.247   2.1252  -0.6219  -5.3871
 IAG  HC4   H  HCR6   0   0.244   3.2926   0.0611  -3.3274
 IAG  HC3   H  HCR6   0   0.238   2.0284   0.6309  -1.2857

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   deloc     1.243  0.020  1.243
 IAG  C12  O2    deloc     1.246  0.020  1.246
 IAG  C12  C11   single    1.542  0.020  1.542
 IAG  C11  N2    single    1.439  0.020  1.439
 IAG  C11  H111  single    0.970  0.020  1.090
 IAG  C11  H112  single    0.970  0.020  1.090
 IAG  N2   C10   single    1.336  0.020  1.336
 IAG  N2   HN2   single    0.860  0.020  1.020
 IAG  C10  O1    double    1.224  0.020  1.224
 IAG  C10  C9    single    1.525  0.020  1.525
 IAG  C9   C2    single    1.487  0.020  1.487
 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  C11   C12  O2    117.20  3.000
 IAG  C11   C12  O3    115.22  3.000
 IAG  O2    C12  O3    127.58  3.000
 IAG  H112  C11  H111  106.31  3.000
 IAG  H112  C11  N2    110.90  3.000
 IAG  H111  C11  N2    110.85  3.000
 IAG  H112  C11  C12   108.65  3.000
 IAG  H111  C11  C12   108.89  3.000
 IAG  N2    C11  C12   111.10  3.000
 IAG  HN2   N2   C10   120.73  3.000
 IAG  HN2   N2   C11   114.95  3.000
 IAG  C10   N2   C11   124.32  3.000
 IAG  C9    C10  O1    122.73  3.000
 IAG  C9    C10  N2    114.16  3.000
 IAG  O1    C10  N2    123.10  3.000
 IAG  HC92  C9   HC91  105.63  3.000
 IAG  HC92  C9   C2    110.23  3.000
 IAG  HC91  C9   C2    110.28  3.000
 IAG  HC92  C9   C10   107.63  3.000
 IAG  HC91  C9   C10   109.05  3.000
 IAG  C2    C9   C10   113.67  3.000
 IAG  C7    C2   C1    106.11  3.000
 IAG  C7    C2   C9    126.83  3.000
 IAG  C1    C2   C9    127.06  3.000
 IAG  HC1   C1   N1    120.51  3.000
 IAG  HC1   C1   C2    129.31  3.000
 IAG  N1    C1   C2    110.18  3.000
 IAG  HN1   N1   C8    125.80  3.000
 IAG  HN1   N1   C1    124.93  3.000
 IAG  C8    N1   C1    109.26  3.000
 IAG  C3    C7   C8    119.12  3.000
 IAG  C3    C7   C2    133.71  3.000
 IAG  C8    C7   C2    107.17  3.000
 IAG  C6    C8   C7    122.12  3.000
 IAG  C6    C8   N1    130.60  3.000
 IAG  C7    C8   N1    107.28  3.000
 IAG  HC6   C6   C5    121.12  3.000
 IAG  HC6   C6   C8    121.42  3.000
 IAG  C5    C6   C8    117.46  3.000
 IAG  HC5   C5   C4    119.35  3.000
 IAG  HC5   C5   C6    119.34  3.000
 IAG  C4    C5   C6    121.32  3.000
 IAG  HC4   C4   C3    119.79  3.000
 IAG  HC4   C4   C5    119.20  3.000
 IAG  C3    C4   C5    121.01  3.000
 IAG  HC3   C3   C4    120.45  3.000
 IAG  HC3   C3   C7    120.58  3.000
 IAG  C4    C3   C7    118.97  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  Var_01    C1   C2   C9   C10   108.26  30.0  2
 IAG  Var_02    C2   C9   C10  N2   -171.65  30.0  3
 IAG  Var_03    N2   C11  C12  O3   -179.77  30.0  3
 IAG  Var_04    C10  N2   C11  C12   178.60  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

