# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 09:30:48 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1~{H}-indole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2[nH]ccc2c1
#
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
 JAW  JAW  1~{H}-indole-5-carboxamide  ligand  20  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JAW
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
 JAW  C10  C  CR15  0  -0.414  -2.3271   1.4507  -0.0481
 JAW  N01  N  NH2   0  -0.832   3.5075  -0.6730  -0.0002
 JAW  C02  C  C     0   0.503   2.5989   0.3157   0.0100
 JAW  O03  O  O     0  -0.492   2.9368   1.4946   0.0191
 JAW  C04  C  CR6   0  -0.058   1.1552  -0.0720   0.0052
 JAW  C05  C  CR16  0  -0.309   0.7145  -1.4130   0.0268
 JAW  C06  C  CR16  0  -0.285  -0.6243  -1.7395   0.0230
 JAW  C07  C  CR56  0   0.354  -1.5464  -0.6942  -0.0033
 JAW  N08  N  NR15  0  -0.677  -2.9054  -0.7080  -0.0125
 JAW  C09  C  CR15  0  -0.024  -3.3741   0.5773  -0.0403
 JAW  C11  C  CR56  0   0.085  -1.1365   0.6587  -0.0242
 JAW  C12  C  CR16  0  -0.375   0.2251   0.9567  -0.0186
 JAW  H1   H  HCR5  0   0.252  -2.3963   2.5264  -0.0666
 JAW  H2   H  HNH2  0   0.412   3.2749  -1.6489  -0.0038
 JAW  H3   H  HNH2  0   0.402   4.4871  -0.4419   0.0112
 JAW  H4   H  HCR6  0   0.242   1.4190  -2.2334   0.0487
 JAW  H5   H  HCR6  0   0.267  -0.9413  -2.7740   0.0411
 JAW  H6   H  HNR5  0   0.413  -3.4853  -1.5306  -0.0068
 JAW  H7   H  HCR5  0   0.285  -4.4345   0.7704  -0.0520
 JAW  H8   H  HCR6  0   0.251   0.5576   1.9864  -0.0341

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
 JAW  N01  C02  single    1.343  0.020  1.343
 JAW  O03  C02  double    1.226  0.020  1.226
 JAW  C02  C04  single    1.495  0.020  1.495
 JAW  C04  C12  aromatic  1.387  0.020  1.387
 JAW  C04  C05  aromatic  1.412  0.020  1.412
 JAW  C12  C11  aromatic  1.394  0.020  1.394
 JAW  C05  C06  aromatic  1.378  0.020  1.378
 JAW  C11  C07  aromatic  1.414  0.020  1.414
 JAW  C11  C10  aromatic  1.430  0.020  1.430
 JAW  C06  C07  aromatic  1.394  0.020  1.394
 JAW  C07  N08  aromatic  1.359  0.020  1.359
 JAW  C10  C09  aromatic  1.363  0.020  1.363
 JAW  N08  C09  aromatic  1.368  0.020  1.368
 JAW  C10  H1   single    0.930  0.020  1.080
 JAW  N01  H2   single    0.860  0.020  1.020
 JAW  N01  H3   single    0.860  0.020  1.020
 JAW  C05  H4   single    0.930  0.020  1.080
 JAW  C06  H5   single    0.930  0.020  1.080
 JAW  N08  H6   single    0.860  0.020  1.020
 JAW  C09  H7   single    0.930  0.020  1.080
 JAW  C12  H8   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
 JAW  H1   C10  C11  127.32  3.000
 JAW  H1   C10  C09  126.15  3.000
 JAW  C11  C10  C09  106.53  3.000
 JAW  H3   N01  H2   116.68  3.000
 JAW  H3   N01  C02  119.29  3.000
 JAW  H2   N01  C02  124.02  3.000
 JAW  C04  C02  O03  121.02  3.000
 JAW  C04  C02  N01  117.55  3.000
 JAW  O03  C02  N01  121.43  3.000
 JAW  C12  C04  C05  119.70  3.000
 JAW  C05  C04  C02  123.22  3.000
 JAW  C12  C04  C02  117.09  3.000
 JAW  H4   C05  C06  116.95  3.000
 JAW  H4   C05  C04  121.16  3.000
 JAW  C06  C05  C04  121.89  3.000
 JAW  H5   C06  C07  121.56  3.000
 JAW  H5   C06  C05  120.73  3.000
 JAW  C07  C06  C05  117.71  3.000
 JAW  C11  C07  N08  107.43  3.000
 JAW  N08  C07  C06  130.84  3.000
 JAW  C11  C07  C06  121.74  3.000
 JAW  H6   N08  C09  124.78  3.000
 JAW  H6   N08  C07  125.76  3.000
 JAW  C09  N08  C07  109.46  3.000
 JAW  H7   C09  N08  120.36  3.000
 JAW  H7   C09  C10  129.84  3.000
 JAW  N08  C09  C10  109.80  3.000
 JAW  C12  C11  C07  119.19  3.000
 JAW  C07  C11  C10  106.79  3.000
 JAW  C12  C11  C10  134.02  3.000
 JAW  H8   C12  C11  120.24  3.000
 JAW  H8   C12  C04  119.99  3.000
 JAW  C11  C12  C04  119.77  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
 JAW  CONST_01  C04  C12  C11  C10   180.00   0.0  0
 JAW  CONST_02  C06  C07  C11  C10   180.00   0.0  0
 JAW  CONST_03  N08  C07  C11  C10     0.00   0.0  0
 JAW  CONST_04  C07  N08  C09  C10     0.00   0.0  0
 JAW  CONST_05  C07  C11  C12  C04     0.00   0.0  0
 JAW  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 JAW  CONST_07  C11  C12  C04  C05     0.00   0.0  0
 JAW  CONST_08  C11  C07  C06  C05     0.00   0.0  0
 JAW  CONST_09  N08  C07  C06  C05   180.00   0.0  0
 JAW  CONST_10  C12  C04  C05  C06     0.00   0.0  0
 JAW  CONST_11  C12  C11  C07  C06     0.00   0.0  0
 JAW  CONST_12  C09  N08  C07  C06   180.00   0.0  0
 JAW  CONST_13  C09  C10  C11  C07     0.00   0.0  0
 JAW  CONST_14  C12  C11  C07  N08   180.00   0.0  0
 JAW  CONST_15  C11  C10  C09  N08     0.00   0.0  0
 JAW  CONST_16  C12  C11  C10  C09   180.00   0.0  0
 JAW  CONST_17  C11  C07  N08  C09     0.00   0.0  0
 JAW  CONST_18  C11  C12  C04  C02   180.00   0.0  0
 JAW  CONST_19  C06  C05  C04  C02   180.00   0.0  0
 JAW  CONST_20  H8   C12  C11  C10     0.00   0.0  0
 JAW  CONST_21  H6   N08  C09  C10   180.00   0.0  0
 JAW  CONST_22  H5   C06  C05  C04   180.00   0.0  0
 JAW  CONST_23  H1   C10  C11  C07   180.00   0.0  0
 JAW  CONST_24  H4   C05  C06  C07   180.00   0.0  0
 JAW  CONST_25  H7   C09  N08  C07   180.00   0.0  0
 JAW  CONST_26  H2   N01  C02  C04     0.00   0.0  0
 JAW  CONST_27  H3   N01  C02  C04   180.00   0.0  0
 JAW  Var_01    C12  C04  C02  N01  -178.40  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
 JAW  plan-1  C10  0.020
 JAW  plan-1  C02  0.020
 JAW  plan-1  C04  0.020
 JAW  plan-1  C05  0.020
 JAW  plan-1  C06  0.020
 JAW  plan-1  C07  0.020
 JAW  plan-1  N08  0.020
 JAW  plan-1  C09  0.020
 JAW  plan-1  C11  0.020
 JAW  plan-1  C12  0.020
 JAW  plan-1  H1   0.020
 JAW  plan-1  H4   0.020
 JAW  plan-1  H5   0.020
 JAW  plan-1  H6   0.020
 JAW  plan-1  H7   0.020
 JAW  plan-1  H8   0.020
 JAW  plan-2  N01  0.020
 JAW  plan-2  C02  0.020
 JAW  plan-2  O03  0.020
 JAW  plan-2  C04  0.020
 JAW  plan-2  H2   0.020
 JAW  plan-2  H3   0.020

