# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 17:55:42 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1cnc2cc[nH]c2c1
#
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
 1MJ  1MJ  1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde  ligand  17  11  .  2023-02-02  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1MJ
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
 1MJ  C01  C  CR15  0  -0.395   2.6319   0.6616  -0.0036
 1MJ  C02  C  CR15  0  -0.004   2.9631  -0.6681  -0.0184
 1MJ  N03  N  NR15  0  -0.674   1.8427  -1.4369  -0.0236
 1MJ  C04  C  CR56  0   0.328   0.7464  -0.6282  -0.0112
 1MJ  C05  C  CR56  0   0.171   1.2139   0.7158   0.0013
 1MJ  N06  N  N     0  -0.425   0.3920   1.7721   0.0155
 1MJ  C07  C  CR16  0  -0.118  -0.8964   1.5044   0.0193
 1MJ  C08  C  CR6   0  -0.118  -1.4456   0.2088   0.0086
 1MJ  C09  C  CR16  0  -0.212  -0.6036  -0.9005  -0.0069
 1MJ  C10  C  C1    0   0.114  -2.9001   0.0626   0.0159
 1MJ  O11  O  O     0  -0.395  -3.4861  -0.9974   0.0067
 1MJ  H1   H  HCR5  0   0.264   3.3192   1.4912   0.0016
 1MJ  H2   H  HCR5  0   0.297   3.9377  -1.1293  -0.0277
 1MJ  H3   H  HNR5  0   0.423   1.8332  -2.4437  -0.0271
 1MJ  H4   H  HCR6  0   0.264  -1.5694   2.3573   0.0314
 1MJ  H5   H  HCR6  0   0.285  -0.9938  -1.9108  -0.0154
 1MJ  H7   H  H     0   0.197  -3.4568   1.0161   0.0312

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
 1MJ  O11  C10  double    1.211  0.020  1.211
 1MJ  C10  C08  single    1.462  0.020  1.462
 1MJ  C07  C08  aromatic  1.407  0.020  1.407
 1MJ  C07  N06  aromatic  1.316  0.020  1.316
 1MJ  C08  C09  aromatic  1.393  0.020  1.393
 1MJ  N06  C05  aromatic  1.338  0.020  1.338
 1MJ  C09  C04  aromatic  1.377  0.020  1.377
 1MJ  C05  C04  aromatic  1.423  0.020  1.423
 1MJ  C05  C01  aromatic  1.419  0.020  1.419
 1MJ  C04  N03  aromatic  1.362  0.020  1.362
 1MJ  C01  C02  aromatic  1.370  0.020  1.370
 1MJ  N03  C02  aromatic  1.359  0.020  1.359
 1MJ  C01  H1   single    0.930  0.020  1.080
 1MJ  C02  H2   single    0.930  0.020  1.080
 1MJ  N03  H3   single    0.860  0.020  1.020
 1MJ  C07  H4   single    0.930  0.020  1.080
 1MJ  C09  H5   single    0.930  0.020  1.080
 1MJ  C10  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
 1MJ  H1   C01  C05  127.45  3.000
 1MJ  H1   C01  C02  126.37  3.000
 1MJ  C05  C01  C02  106.18  3.000
 1MJ  H2   C02  N03  120.22  3.000
 1MJ  H2   C02  C01  129.32  3.000
 1MJ  N03  C02  C01  110.47  3.000
 1MJ  H3   N03  C04  125.87  3.000
 1MJ  H3   N03  C02  125.00  3.000
 1MJ  C04  N03  C02  109.13  3.000
 1MJ  C09  C04  C05  120.58  3.000
 1MJ  C05  C04  N03  107.24  3.000
 1MJ  C09  C04  N03  132.19  3.000
 1MJ  N06  C05  C04  122.94  3.000
 1MJ  C04  C05  C01  106.99  3.000
 1MJ  N06  C05  C01  130.08  3.000
 1MJ  C07  N06  C05  116.15  3.000
 1MJ  H4   C07  C08  118.76  3.000
 1MJ  H4   C07  N06  116.53  3.000
 1MJ  C08  C07  N06  124.71  3.000
 1MJ  C10  C08  C09  121.47  3.000
 1MJ  C09  C08  C07  119.83  3.000
 1MJ  C10  C08  C07  118.70  3.000
 1MJ  H5   C09  C08  121.68  3.000
 1MJ  H5   C09  C04  122.52  3.000
 1MJ  C08  C09  C04  115.80  3.000
 1MJ  H7   C10  O11  120.79  3.000
 1MJ  H7   C10  C08  114.54  3.000
 1MJ  O11  C10  C08  124.67  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
 1MJ  CONST_01  C07  N06  C05  C01  180.00   0.0  0
 1MJ  CONST_02  C09  C04  C05  C01  180.00   0.0  0
 1MJ  CONST_03  N03  C04  C05  C01    0.00   0.0  0
 1MJ  CONST_04  C04  N03  C02  C01    0.00   0.0  0
 1MJ  CONST_05  N06  C05  C01  C02  180.00   0.0  0
 1MJ  CONST_06  C04  C05  C01  C02    0.00   0.0  0
 1MJ  CONST_07  C09  C04  N03  C02  180.00   0.0  0
 1MJ  CONST_08  C05  C04  N03  C02    0.00   0.0  0
 1MJ  CONST_09  C08  C09  C04  N03  180.00   0.0  0
 1MJ  CONST_10  N06  C05  C04  N03  180.00   0.0  0
 1MJ  CONST_11  C05  C01  C02  N03    0.00   0.0  0
 1MJ  CONST_12  C07  C08  C09  C04    0.00   0.0  0
 1MJ  CONST_13  C07  N06  C05  C04    0.00   0.0  0
 1MJ  CONST_14  C08  C07  N06  C05    0.00   0.0  0
 1MJ  CONST_15  C08  C09  C04  C05    0.00   0.0  0
 1MJ  CONST_16  C09  C08  C07  N06    0.00   0.0  0
 1MJ  CONST_17  C09  C04  C05  N06    0.00   0.0  0
 1MJ  CONST_18  C10  C08  C09  C04  180.00   0.0  0
 1MJ  CONST_19  C10  C08  C07  N06  180.00   0.0  0
 1MJ  CONST_20  H3   N03  C02  C01  180.00   0.0  0
 1MJ  CONST_21  H5   C09  C04  N03    0.00   0.0  0
 1MJ  CONST_22  H1   C01  C02  N03  180.00   0.0  0
 1MJ  CONST_23  H2   C02  N03  C04  180.00   0.0  0
 1MJ  CONST_24  H4   C07  N06  C05  180.00   0.0  0
 1MJ  Var_01    O11  C10  C08  C07  179.92  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
 1MJ  plan-1  C01  0.020
 1MJ  plan-1  C02  0.020
 1MJ  plan-1  N03  0.020
 1MJ  plan-1  C04  0.020
 1MJ  plan-1  C05  0.020
 1MJ  plan-1  N06  0.020
 1MJ  plan-1  C07  0.020
 1MJ  plan-1  C08  0.020
 1MJ  plan-1  C09  0.020
 1MJ  plan-1  C10  0.020
 1MJ  plan-1  H1   0.020
 1MJ  plan-1  H2   0.020
 1MJ  plan-1  H3   0.020
 1MJ  plan-1  H4   0.020
 1MJ  plan-1  H5   0.020
 1MJ  plan-2  C08  0.020
 1MJ  plan-2  C10  0.020
 1MJ  plan-2  O11  0.020
 1MJ  plan-2  H7   0.020

