# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:38:45 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 1H-pyrrolo[3,2-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ccc2ncccc12
#
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
 4JP  4JP  1H-pyrrolo[3,2-b]pyridine  ligand  15  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4JP
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
 4JP  C01  C  CR16  0  -0.339   2.0844   0.6866  -0.0520
 4JP  C02  C  CR16  0  -0.209   0.9138   1.4222  -0.0264
 4JP  C03  C  CR56  0   0.296  -0.2647   0.6900  -0.0143
 4JP  C04  C  CR56  0   0.149  -0.2251  -0.7258  -0.0281
 4JP  C05  C  CR15  0  -0.399  -1.5779  -1.1795  -0.0100
 4JP  C06  C  CR15  0  -0.024  -2.3571  -0.0574   0.0139
 4JP  N07  N  NR15  0  -0.673  -1.5743   1.0605   0.0102
 4JP  N08  N  N     0  -0.428   0.9164  -1.4208  -0.0535
 4JP  C09  C  CR16  0  -0.116   2.0329  -0.7146  -0.0645
 4JP  H1   H  HCR6  0   0.264   3.0450   1.1830  -0.0621
 4JP  H2   H  HCR6  0   0.275   0.9225   2.5045  -0.0159
 4JP  H3   H  HCR5  0   0.253  -1.9258  -2.1999  -0.0119
 4JP  H4   H  HCR5  0   0.287  -3.4311   0.0322   0.0332
 4JP  H5   H  HNR5  0   0.416  -1.9185   2.0060   0.0321
 4JP  H6   H  HCR6  0   0.249   2.9596  -1.2781  -0.0854

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
 4JP  N07  C03  aromatic  1.361  0.020  1.361
 4JP  N07  C06  aromatic  1.365  0.020  1.365
 4JP  C02  C03  aromatic  1.387  0.020  1.387
 4JP  C02  C01  aromatic  1.383  0.020  1.383
 4JP  C03  C04  aromatic  1.416  0.020  1.416
 4JP  C06  C05  aromatic  1.366  0.020  1.366
 4JP  C01  C09  aromatic  1.402  0.020  1.402
 4JP  C04  C05  aromatic  1.427  0.020  1.427
 4JP  C04  N08  aromatic  1.337  0.020  1.337
 4JP  C09  N08  aromatic  1.321  0.020  1.321
 4JP  C01  H1   single    0.930  0.020  1.080
 4JP  C02  H2   single    0.930  0.020  1.080
 4JP  C05  H3   single    0.930  0.020  1.080
 4JP  C06  H4   single    0.930  0.020  1.080
 4JP  N07  H5   single    0.860  0.020  1.020
 4JP  C09  H6   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
 4JP  H1   C01  C09  119.42  3.000
 4JP  H1   C01  C02  120.53  3.000
 4JP  C09  C01  C02  120.05  3.000
 4JP  H2   C02  C03  122.31  3.000
 4JP  H2   C02  C01  121.69  3.000
 4JP  C03  C02  C01  116.00  3.000
 4JP  N07  C03  C04  107.40  3.000
 4JP  C04  C03  C02  120.25  3.000
 4JP  N07  C03  C02  132.35  3.000
 4JP  N08  C04  C05  130.13  3.000
 4JP  N08  C04  C03  122.94  3.000
 4JP  C05  C04  C03  106.93  3.000
 4JP  H3   C05  C06  126.39  3.000
 4JP  H3   C05  C04  127.37  3.000
 4JP  C06  C05  C04  106.24  3.000
 4JP  H4   C06  N07  120.23  3.000
 4JP  H4   C06  C05  129.55  3.000
 4JP  N07  C06  C05  110.22  3.000
 4JP  H5   N07  C06  124.99  3.000
 4JP  H5   N07  C03  125.81  3.000
 4JP  C06  N07  C03  109.20  3.000
 4JP  C09  N08  C04  116.35  3.000
 4JP  H6   C09  N08  116.38  3.000
 4JP  H6   C09  C01  119.21  3.000
 4JP  N08  C09  C01  124.41  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
 4JP  CONST_01  N07  C03  C02  C01  180.00  0.0  0
 4JP  CONST_02  C04  C03  C02  C01    0.00  0.0  0
 4JP  CONST_03  C04  N08  C09  C01    0.00  0.0  0
 4JP  CONST_04  C06  N07  C03  C02  180.00  0.0  0
 4JP  CONST_05  C05  C04  C03  C02  180.00  0.0  0
 4JP  CONST_06  N08  C04  C03  C02    0.00  0.0  0
 4JP  CONST_07  N08  C09  C01  C02    0.00  0.0  0
 4JP  CONST_08  C05  C06  N07  C03    0.00  0.0  0
 4JP  CONST_09  C09  C01  C02  C03    0.00  0.0  0
 4JP  CONST_10  C06  C05  C04  C03    0.00  0.0  0
 4JP  CONST_11  C09  N08  C04  C03    0.00  0.0  0
 4JP  CONST_12  C06  N07  C03  C04    0.00  0.0  0
 4JP  CONST_13  N07  C06  C05  C04    0.00  0.0  0
 4JP  CONST_14  N07  C03  C04  C05    0.00  0.0  0
 4JP  CONST_15  C09  N08  C04  C05  180.00  0.0  0
 4JP  CONST_16  N08  C04  C05  C06  180.00  0.0  0
 4JP  CONST_17  N08  C04  C03  N07  180.00  0.0  0
 4JP  CONST_18  H5   N07  C03  C02    0.00  0.0  0
 4JP  CONST_19  H6   C09  C01  C02  180.00  0.0  0
 4JP  CONST_20  H4   C06  N07  C03  180.00  0.0  0
 4JP  CONST_21  H1   C01  C02  C03  180.00  0.0  0
 4JP  CONST_22  H3   C05  C04  C03  180.00  0.0  0
 4JP  CONST_23  H2   C02  C03  C04  180.00  0.0  0

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
 4JP  plan-1  C01  0.020
 4JP  plan-1  C02  0.020
 4JP  plan-1  C03  0.020
 4JP  plan-1  C04  0.020
 4JP  plan-1  C05  0.020
 4JP  plan-1  C06  0.020
 4JP  plan-1  N07  0.020
 4JP  plan-1  N08  0.020
 4JP  plan-1  C09  0.020
 4JP  plan-1  H1   0.020
 4JP  plan-1  H2   0.020
 4JP  plan-1  H3   0.020
 4JP  plan-1  H4   0.020
 4JP  plan-1  H5   0.020
 4JP  plan-1  H6   0.020

