# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:31:42 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 1H-indol-3-ylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 IAC  IAC  '1H-indol-3-ylacetic acid '  ligand  21  13  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IAC
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
 IAC  C     C  CR56   0   0.346  -1.6975  -0.8009   0.0465
 IAC  C1    C  CR56   0   0.036  -0.6422   0.0731  -0.3006
 IAC  C2    C  CR16   0  -0.366  -0.8953   1.4475  -0.3683
 IAC  C3    C  CR16   0  -0.274  -2.1711   1.9098  -0.1078
 IAC  C4    C  CR16   0  -0.287  -3.2059   1.0228   0.2353
 IAC  C5    C  CR16   0  -0.310  -2.9851  -0.3390   0.3191
 IAC  C7    C  CR5    0   0.060   0.5271  -0.7276  -0.5117
 IAC  C8    C  CR15   0  -0.101   0.1365  -2.0177  -0.2928
 IAC  C17   C  CH2    0  -0.727   1.8751  -0.2502  -0.9208
 IAC  C18   C  C      0   0.418   2.6363   0.5997   0.1242
 IAC  N     N  NR15   0  -0.689  -1.1907  -2.0660   0.0478
 IAC  O2    O  OC    -1  -0.630   3.7592   1.0072  -0.2395
 IAC  O3    O  O      0  -0.598   2.0881   0.8080   1.2205
 IAC  H2    H  HCR6   0   0.236  -0.1035   2.1407  -0.6248
 IAC  H3    H  HCR6   0   0.240  -2.3801   2.9708  -0.1606
 IAC  H4    H  HCR6   0   0.244  -4.1946   1.4133   0.4406
 IAC  H5    H  HCR6   0   0.253  -3.7838  -1.0202   0.5856
 IAC  H8    H  HCR5   0   0.272   0.7162  -2.9256  -0.3584
 IAC  H171  H  HCH2   0   0.242   2.5031  -1.1069  -1.1879
 IAC  H172  H  HCH2   0   0.232   1.8004   0.3438  -1.8394
 IAC  HN    H  HNR5   0   0.403  -1.7053  -2.9060   0.2493

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
 IAC  C    N     aromatic  1.363  0.020  1.363
 IAC  C    C1    aromatic  1.414  0.020  1.414
 IAC  C    C5    aromatic  1.395  0.020  1.395
 IAC  C1   C7    aromatic  1.433  0.020  1.433
 IAC  C1   C2    aromatic  1.399  0.020  1.399
 IAC  C2   C3    aromatic  1.382  0.020  1.382
 IAC  C2   H2    single    0.930  0.020  1.080
 IAC  C3   C4    aromatic  1.405  0.020  1.405
 IAC  C3   H3    single    0.930  0.020  1.080
 IAC  C4   C5    aromatic  1.382  0.020  1.382
 IAC  C4   H4    single    0.930  0.020  1.080
 IAC  C5   H5    single    0.930  0.020  1.080
 IAC  C7   C17   single    1.487  0.020  1.487
 IAC  C7   C8    aromatic  1.366  0.020  1.366
 IAC  C8   N     aromatic  1.371  0.020  1.371
 IAC  C8   H8    single    0.930  0.020  1.080
 IAC  C17  C18   single    1.547  0.020  1.547
 IAC  C17  H171  single    0.970  0.020  1.090
 IAC  C17  H172  single    0.970  0.020  1.090
 IAC  C18  O3    deloc     1.243  0.020  1.243
 IAC  C18  O2    deloc     1.249  0.020  1.249
 IAC  N    HN    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
 IAC  N     C    C5    130.58  3.000
 IAC  C5    C    C1    122.17  3.000
 IAC  N     C    C1    107.25  3.000
 IAC  C7    C1   C2    133.59  3.000
 IAC  C2    C1   C     118.96  3.000
 IAC  C7    C1   C     107.45  3.000
 IAC  H2    C2   C3    120.37  3.000
 IAC  H2    C2   C1    120.51  3.000
 IAC  C3    C2   C1    119.12  3.000
 IAC  H3    C3   C4    119.23  3.000
 IAC  H3    C3   C2    119.79  3.000
 IAC  C4    C3   C2    120.98  3.000
 IAC  H4    C4   C5    119.33  3.000
 IAC  H4    C4   C3    119.41  3.000
 IAC  C5    C4   C3    121.27  3.000
 IAC  H5    C5   C4    121.12  3.000
 IAC  H5    C5   C     121.37  3.000
 IAC  C4    C5   C     117.51  3.000
 IAC  C17   C7   C8    127.34  3.000
 IAC  C8    C7   C1    105.72  3.000
 IAC  C17   C7   C1    126.92  3.000
 IAC  H8    C8   N     120.36  3.000
 IAC  H8    C8   C7    129.15  3.000
 IAC  N     C8   C7    110.49  3.000
 IAC  H172  C17  H171  104.98  3.000
 IAC  H172  C17  C18   107.56  3.000
 IAC  H171  C17  C18   108.20  3.000
 IAC  H172  C17  C7    110.03  3.000
 IAC  H171  C17  C7    109.61  3.000
 IAC  C18   C17  C7    115.88  3.000
 IAC  O3    C18  O2    126.78  3.000
 IAC  O2    C18  C17   115.15  3.000
 IAC  O3    C18  C17   118.08  3.000
 IAC  HN    N    C8    125.07  3.000
 IAC  HN    N    C     125.83  3.000
 IAC  C8    N    C     109.09  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
 IAC  CONST_01  C7   C8   N    C      0.00   0.0  0
 IAC  CONST_02  C8   C7   C1   C      0.00   0.0  0
 IAC  CONST_03  C3   C2   C1   C      0.00   0.0  0
 IAC  CONST_04  C3   C4   C5   C      0.00   0.0  0
 IAC  CONST_05  C8   N    C    C1     0.00   0.0  0
 IAC  CONST_06  C4   C5   C    C1     0.00   0.0  0
 IAC  CONST_07  N    C8   C7   C1     0.00   0.0  0
 IAC  CONST_08  C4   C3   C2   C1     0.00   0.0  0
 IAC  CONST_09  N    C    C1   C2   180.00   0.0  0
 IAC  CONST_10  C5   C    C1   C2     0.00   0.0  0
 IAC  CONST_11  C8   C7   C1   C2   180.00   0.0  0
 IAC  CONST_12  C5   C4   C3   C2     0.00   0.0  0
 IAC  CONST_13  C7   C1   C2   C3   180.00   0.0  0
 IAC  CONST_14  N    C    C5   C4   180.00   0.0  0
 IAC  CONST_15  C8   N    C    C5   180.00   0.0  0
 IAC  CONST_16  C7   C1   C    C5   180.00   0.0  0
 IAC  CONST_17  N    C    C1   C7     0.00   0.0  0
 IAC  CONST_18  C17  C7   C1   C    180.00   0.0  0
 IAC  CONST_19  C17  C7   C1   C2     0.00   0.0  0
 IAC  CONST_20  N    C8   C7   C17  180.00   0.0  0
 IAC  CONST_21  H8   C8   N    C    180.00   0.0  0
 IAC  CONST_22  H2   C2   C1   C    180.00   0.0  0
 IAC  CONST_23  H4   C4   C5   C    180.00   0.0  0
 IAC  CONST_24  HN   N    C    C1   180.00   0.0  0
 IAC  CONST_25  H5   C5   C    C1   180.00   0.0  0
 IAC  CONST_26  H3   C3   C2   C1   180.00   0.0  0
 IAC  Var_01    C18  C17  C7   C1    68.20  30.0  2
 IAC  Var_02    O3   C18  C17  C7     0.89  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
 IAC  plan-1  C    0.020
 IAC  plan-1  C1   0.020
 IAC  plan-1  C2   0.020
 IAC  plan-1  C3   0.020
 IAC  plan-1  C4   0.020
 IAC  plan-1  C5   0.020
 IAC  plan-1  C7   0.020
 IAC  plan-1  C8   0.020
 IAC  plan-1  C17  0.020
 IAC  plan-1  N    0.020
 IAC  plan-1  H2   0.020
 IAC  plan-1  H3   0.020
 IAC  plan-1  H4   0.020
 IAC  plan-1  H5   0.020
 IAC  plan-1  H8   0.020
 IAC  plan-1  HN   0.020
 IAC  plan-2  C17  0.020
 IAC  plan-2  C18  0.020
 IAC  plan-2  O2   0.020
 IAC  plan-2  O3   0.020

