# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:35:28 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1H-indole-3-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 I3A  I3A  '1H-indole-3-carbaldehyde '  ligand  18  11  .  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_I3A
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
 I3A  O    O  O     0  -0.419  -5.2569   1.5590   5.2372
 I3A  C3'  C  C1    0   0.062  -4.2758   1.6540   4.5227
 I3A  C3   C  CR5   0  -0.149  -3.8764   0.6862   3.5338
 I3A  C2   C  CR15  0   0.009  -4.5358  -0.4922   3.2439
 I3A  N    N  NR15  0  -0.666  -3.8836  -1.1460   2.2693
 I3A  C8   C  CR56  0   0.354  -2.7756  -0.4318   1.8788
 I3A  C9   C  CR56  0   0.073  -2.7350   0.7398   2.6582
 I3A  C4   C  CR16  0  -0.370  -1.6942   1.6513   2.4563
 I3A  C5   C  CR16  0  -0.259  -0.7406   1.3679   1.4972
 I3A  C6   C  CR16  0  -0.281  -0.8017   0.1925   0.7327
 I3A  C7   C  CR16  0  -0.291  -1.8199  -0.7247   0.9112
 I3A  H3'  H  H     0   0.175  -3.6107   2.5319   4.6035
 I3A  H2   H  HCR5  0   0.308  -5.4330  -0.9002   3.6812
 I3A  HN   H  HNR5  0   0.424  -4.1700  -2.0328   1.8854
 I3A  H4   H  HCR6  0   0.249  -1.6305   2.5642   3.0351
 I3A  H5   H  HCR6  0   0.255   0.0697   2.0656   1.3305
 I3A  H6   H  HCR6  0   0.257  -0.0379   0.0017  -0.0096
 I3A  H7   H  HCR6  0   0.268  -1.8705  -1.6312   0.3222

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
 I3A  O    C3'  double    1.217  0.020  1.217
 I3A  C3'  C3   single    1.440  0.020  1.440
 I3A  C3'  H3'  single    0.930  0.020  1.080
 I3A  C3   C2   aromatic  1.381  0.020  1.381
 I3A  C3   C9   aromatic  1.440  0.020  1.440
 I3A  C2   N    aromatic  1.343  0.020  1.343
 I3A  C2   H2   single    0.930  0.020  1.080
 I3A  N    C8   aromatic  1.375  0.020  1.375
 I3A  N    HN   single    0.860  0.020  1.020
 I3A  C8   C9   aromatic  1.408  0.020  1.408
 I3A  C8   C7   aromatic  1.391  0.020  1.391
 I3A  C9   C4   aromatic  1.398  0.020  1.398
 I3A  C4   C5   aromatic  1.382  0.020  1.382
 I3A  C4   H4   single    0.930  0.020  1.080
 I3A  C5   C6   aromatic  1.403  0.020  1.403
 I3A  C5   H5   single    0.930  0.020  1.080
 I3A  C6   C7   aromatic  1.382  0.020  1.382
 I3A  C6   H6   single    0.930  0.020  1.080
 I3A  C7   H7   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
 I3A  H3'  C3'  C3   114.67  3.000
 I3A  H3'  C3'  O    120.30  3.000
 I3A  C3   C3'  O    125.04  3.000
 I3A  C9   C3   C2   106.42  3.000
 I3A  C9   C3   C3'  127.78  3.000
 I3A  C2   C3   C3'  125.81  3.000
 I3A  H2   C2   N    120.95  3.000
 I3A  H2   C2   C3   129.42  3.000
 I3A  N    C2   C3   109.63  3.000
 I3A  HN   N    C8   125.30  3.000
 I3A  HN   N    C2   124.53  3.000
 I3A  C8   N    C2   110.16  3.000
 I3A  C7   C8   C9   122.72  3.000
 I3A  C7   C8   N    129.93  3.000
 I3A  C9   C8   N    107.36  3.000
 I3A  C4   C9   C8   118.95  3.000
 I3A  C4   C9   C3   134.61  3.000
 I3A  C8   C9   C3   106.43  3.000
 I3A  H4   C4   C5   120.22  3.000
 I3A  H4   C4   C9   121.08  3.000
 I3A  C5   C4   C9   118.70  3.000
 I3A  H5   C5   C6   119.25  3.000
 I3A  H5   C5   C4   119.43  3.000
 I3A  C6   C5   C4   121.32  3.000
 I3A  H6   C6   C7   119.45  3.000
 I3A  H6   C6   C5   119.38  3.000
 I3A  C7   C6   C5   121.17  3.000
 I3A  H7   C7   C6   121.34  3.000
 I3A  H7   C7   C8   121.52  3.000
 I3A  C6   C7   C8   117.15  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
 I3A  CONST_01  C8  N   C2   C3     0.00   0.0  0
 I3A  CONST_02  N   C8  C9   C3     0.00   0.0  0
 I3A  CONST_03  C7  C8  C9   C3   180.00   0.0  0
 I3A  CONST_04  C5  C4  C9   C3   180.00   0.0  0
 I3A  CONST_05  C8  C9  C3   C2     0.00   0.0  0
 I3A  CONST_06  C4  C9  C3   C2   180.00   0.0  0
 I3A  CONST_07  C9  C8  N    C2     0.00   0.0  0
 I3A  CONST_08  C7  C8  N    C2   180.00   0.0  0
 I3A  CONST_09  C9  C3  C2   N      0.00   0.0  0
 I3A  CONST_10  C4  C9  C8   N    180.00   0.0  0
 I3A  CONST_11  C6  C7  C8   N    180.00   0.0  0
 I3A  CONST_12  C5  C4  C9   C8     0.00   0.0  0
 I3A  CONST_13  C5  C6  C7   C8     0.00   0.0  0
 I3A  CONST_14  C6  C7  C8   C9     0.00   0.0  0
 I3A  CONST_15  C6  C5  C4   C9     0.00   0.0  0
 I3A  CONST_16  C7  C8  C9   C4     0.00   0.0  0
 I3A  CONST_17  C7  C6  C5   C4     0.00   0.0  0
 I3A  CONST_18  N   C2  C3   C3'  180.00   0.0  0
 I3A  CONST_19  C8  C9  C3   C3'  180.00   0.0  0
 I3A  CONST_20  C4  C9  C3   C3'    0.00   0.0  0
 I3A  CONST_21  HN  N   C2   C3   180.00   0.0  0
 I3A  CONST_22  H4  C4  C9   C3     0.00   0.0  0
 I3A  CONST_23  H7  C7  C8   N      0.00   0.0  0
 I3A  CONST_24  H2  C2  N    C8   180.00   0.0  0
 I3A  CONST_25  H6  C6  C7   C8   180.00   0.0  0
 I3A  CONST_26  H5  C5  C4   C9   180.00   0.0  0
 I3A  Var_01    C2  C3  C3'  O     -0.10  30.0  2

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
 I3A  plan-1  C3'  0.020
 I3A  plan-1  C3   0.020
 I3A  plan-1  C2   0.020
 I3A  plan-1  N    0.020
 I3A  plan-1  C8   0.020
 I3A  plan-1  C9   0.020
 I3A  plan-1  C4   0.020
 I3A  plan-1  C5   0.020
 I3A  plan-1  C6   0.020
 I3A  plan-1  C7   0.020
 I3A  plan-1  H2   0.020
 I3A  plan-1  HN   0.020
 I3A  plan-1  H4   0.020
 I3A  plan-1  H5   0.020
 I3A  plan-1  H6   0.020
 I3A  plan-1  H7   0.020
 I3A  plan-2  O    0.020
 I3A  plan-2  C3'  0.020
 I3A  plan-2  C3   0.020
 I3A  plan-2  H3'  0.020

