# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:28:39 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: 1H-indole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc2[nH]ccc12
#
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
 W6D  W6D  '1H-indole-4-carboxamide  '  ligand  20  12  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W6D
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
 W6D  C10   C  CR15  0  -0.018  -19.9845  -18.5391   8.4482
 W6D  C02   C  C     0   0.464  -23.8431  -16.3390   8.8651
 W6D  C04   C  CR6   0  -0.121  -23.2943  -17.5299   9.5749
 W6D  C05   C  CR16  0  -0.309  -24.0166  -18.1885  10.5591
 W6D  C06   C  CR16  0  -0.277  -23.5153  -19.3265  11.2038
 W6D  C07   C  CR16  0  -0.300  -22.2707  -19.8338  10.8881
 W6D  C08   C  CR56  0   0.350  -21.5417  -19.1777   9.9008
 W6D  C11   C  CR15  0  -0.427  -21.0109  -17.6510   8.2940
 W6D  C12   C  CR56  0   0.076  -22.0303  -18.0371   9.2179
 W6D  N01   N  NH2   0  -0.808  -24.6985  -15.5761   9.5668
 W6D  N09   N  NR15  0  -0.676  -20.3021  -19.4545   9.4057
 W6D  O03   O  O     0  -0.484  -23.5333  -16.0848   7.7080
 W6D  H101  H  HCR5  0   0.284  -19.0366  -18.5886   7.9367
 W6D  H051  H  HCR6  0   0.253  -25.0064  -17.8434  10.8296
 W6D  H061  H  HCR6  0   0.257  -24.1182  -19.8150  11.9575
 W6D  H071  H  HCR6  0   0.267  -21.8788  -20.7109  11.3873
 W6D  H111  H  HCR5  0   0.246  -21.0300  -16.8298   7.5994
 W6D  H012  H  HNH2  0   0.402  -25.0901  -14.7506   9.1435
 W6D  H011  H  HNH2  0   0.409  -24.8325  -15.6905  10.5559
 W6D  H091  H  HNR5  0   0.413  -19.7028  -20.2022   9.7130

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
 W6D  O03  C02   double    1.225  0.020  1.225
 W6D  C11  C10   aromatic  1.366  0.020  1.366
 W6D  C11  C12   aromatic  1.429  0.020  1.429
 W6D  C10  N09   aromatic  1.362  0.020  1.362
 W6D  C02  C04   single    1.491  0.020  1.491
 W6D  C02  N01   single    1.344  0.020  1.344
 W6D  C12  C04   aromatic  1.408  0.020  1.408
 W6D  C12  C08   aromatic  1.416  0.020  1.416
 W6D  N09  C08   aromatic  1.363  0.020  1.363
 W6D  C04  C05   aromatic  1.387  0.020  1.387
 W6D  C08  C07   aromatic  1.392  0.020  1.392
 W6D  C05  C06   aromatic  1.401  0.020  1.401
 W6D  C07  C06   aromatic  1.381  0.020  1.381
 W6D  C10  H101  single    0.930  0.020  1.080
 W6D  C05  H051  single    0.930  0.020  1.080
 W6D  C06  H061  single    0.930  0.020  1.080
 W6D  C07  H071  single    0.930  0.020  1.080
 W6D  C11  H111  single    0.930  0.020  1.080
 W6D  N01  H012  single    0.860  0.020  1.020
 W6D  N01  H011  single    0.860  0.020  1.020
 W6D  N09  H091  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
 W6D  H101  C10  N09   120.50  3.000
 W6D  H101  C10  C11   129.55  3.000
 W6D  N09   C10  C11   109.94  3.000
 W6D  O03   C02  N01   122.45  3.000
 W6D  N01   C02  C04   116.05  3.000
 W6D  O03   C02  C04   121.50  3.000
 W6D  C12   C04  C05   118.45  3.000
 W6D  C05   C04  C02   121.69  3.000
 W6D  C12   C04  C02   119.83  3.000
 W6D  H051  C05  C06   118.11  3.000
 W6D  H051  C05  C04   120.14  3.000
 W6D  C06   C05  C04   121.73  3.000
 W6D  H061  C06  C07   119.72  3.000
 W6D  H061  C06  C05   119.22  3.000
 W6D  C07   C06  C05   121.06  3.000
 W6D  H071  C07  C08   121.29  3.000
 W6D  H071  C07  C06   121.24  3.000
 W6D  C08   C07  C06   117.47  3.000
 W6D  N09   C08  C12   107.58  3.000
 W6D  N09   C08  C07   129.66  3.000
 W6D  C12   C08  C07   122.75  3.000
 W6D  H111  C11  C12   127.67  3.000
 W6D  H111  C11  C10   125.63  3.000
 W6D  C12   C11  C10   106.70  3.000
 W6D  C11   C12  C08   106.46  3.000
 W6D  C08   C12  C04   118.52  3.000
 W6D  C11   C12  C04   135.00  3.000
 W6D  H011  N01  H012  117.08  3.000
 W6D  H011  N01  C02   122.30  3.000
 W6D  H012  N01  C02   119.57  3.000
 W6D  H091  N09  C08   125.56  3.000
 W6D  H091  N09  C10   125.10  3.000
 W6D  C08   N09  C10   109.32  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
 W6D  CONST_01  C04   C12  C11  C10   180.00   0.0  0
 W6D  CONST_02  C08   C12  C11  C10     0.00   0.0  0
 W6D  CONST_03  C12   C08  N09  C10     0.00   0.0  0
 W6D  CONST_04  C07   C08  N09  C10   180.00   0.0  0
 W6D  CONST_05  N09   C08  C12  C04   180.00   0.0  0
 W6D  CONST_06  C07   C08  C12  C04     0.00   0.0  0
 W6D  CONST_07  C07   C06  C05  C04     0.00   0.0  0
 W6D  CONST_08  C11   C12  C04  C05   180.00   0.0  0
 W6D  CONST_09  C08   C12  C04  C05     0.00   0.0  0
 W6D  CONST_10  C08   C07  C06  C05     0.00   0.0  0
 W6D  CONST_11  C12   C04  C05  C06     0.00   0.0  0
 W6D  CONST_12  C12   C08  C07  C06     0.00   0.0  0
 W6D  CONST_13  N09   C08  C07  C06   180.00   0.0  0
 W6D  CONST_14  C11   C12  C08  C07   180.00   0.0  0
 W6D  CONST_15  C11   C10  N09  C08     0.00   0.0  0
 W6D  CONST_16  N09   C08  C12  C11     0.00   0.0  0
 W6D  CONST_17  N09   C10  C11  C12     0.00   0.0  0
 W6D  CONST_18  C11   C12  C04  C02     0.00   0.0  0
 W6D  CONST_19  C08   C12  C04  C02   180.00   0.0  0
 W6D  CONST_20  C06   C05  C04  C02   180.00   0.0  0
 W6D  CONST_21  H111  C11  C12  C04     0.00   0.0  0
 W6D  CONST_22  H061  C06  C05  C04   180.00   0.0  0
 W6D  CONST_23  H071  C07  C06  C05   180.00   0.0  0
 W6D  CONST_24  H091  N09  C08  C07     0.00   0.0  0
 W6D  CONST_25  H051  C05  C06  C07   180.00   0.0  0
 W6D  CONST_26  H101  C10  N09  C08   180.00   0.0  0
 W6D  CONST_27  H012  N01  C02  C04   180.00   0.0  0
 W6D  CONST_28  H011  N01  C02  C04     0.00   0.0  0
 W6D  Var_01    O03   C02  C04  C05  -149.68  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
 W6D  plan-1  C10   0.020
 W6D  plan-1  C02   0.020
 W6D  plan-1  C04   0.020
 W6D  plan-1  C05   0.020
 W6D  plan-1  C06   0.020
 W6D  plan-1  C07   0.020
 W6D  plan-1  C08   0.020
 W6D  plan-1  C11   0.020
 W6D  plan-1  C12   0.020
 W6D  plan-1  N09   0.020
 W6D  plan-1  H101  0.020
 W6D  plan-1  H051  0.020
 W6D  plan-1  H061  0.020
 W6D  plan-1  H071  0.020
 W6D  plan-1  H111  0.020
 W6D  plan-1  H091  0.020
 W6D  plan-2  C02   0.020
 W6D  plan-2  C04   0.020
 W6D  plan-2  N01   0.020
 W6D  plan-2  O03   0.020
 W6D  plan-2  H012  0.020
 W6D  plan-2  H011  0.020

