# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 18:08:09 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cnc2cc[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
 1LZ  1LZ  1H-pyrrolo[3,2-b]pyridin-6-ylmethanol  ligand  19  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1LZ
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
 1LZ  C01  C  CR15  0  -0.399   2.6263   0.7854  -0.2543
 1LZ  C02  C  CR15  0  -0.026   3.0975  -0.4915  -0.1293
 1LZ  N03  N  NR15  0  -0.676   2.0653  -1.3538   0.1013
 1LZ  C04  C  CR56  0   0.313   0.8972  -0.6557   0.1304
 1LZ  C05  C  CR56  0   0.146   1.2118   0.7051  -0.0912
 1LZ  N06  N  N     0  -0.426   0.2811   1.6655  -0.1214
 1LZ  C07  C  CR16  0  -0.130  -0.9654   1.2805   0.0663
 1LZ  C08  C  CR6   0  -0.007  -1.3764  -0.0472   0.2933
 1LZ  C09  C  CR16  0  -0.249  -0.4207  -1.0469   0.3224
 1LZ  C10  C  CH2   0  -0.233  -2.8350  -0.3497   0.4651
 1LZ  O11  O  OH1   0  -0.668  -3.4798  -0.1832  -0.7818
 1LZ  H1   H  HCR5  0   0.254   3.2153   1.6689  -0.4404
 1LZ  H2   H  HCR5  0   0.287   4.1093  -0.8587  -0.1887
 1LZ  H3   H  HNR5  0   0.416   2.1619  -2.3484   0.2223
 1LZ  H4   H  HCR6  0   0.247  -1.7173   2.0639   0.0487
 1LZ  H5   H  HCR6  0   0.272  -0.6931  -2.0823   0.4909
 1LZ  H6   H  HCH2  0   0.211  -2.9509  -1.3709   0.8481
 1LZ  H7   H  HCH2  0   0.213  -3.2605   0.3214   1.2212
 1LZ  H8   H  HOH1  0   0.455  -4.4281  -0.2499  -0.6341

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
 1LZ  O11  C10  single    1.414  0.020  1.414
 1LZ  C10  C08  single    1.499  0.020  1.499
 1LZ  C07  C08  aromatic  1.408  0.020  1.408
 1LZ  C07  N06  aromatic  1.318  0.020  1.318
 1LZ  C08  C09  aromatic  1.383  0.020  1.383
 1LZ  N06  C05  aromatic  1.338  0.020  1.338
 1LZ  C09  C04  aromatic  1.388  0.020  1.388
 1LZ  C05  C04  aromatic  1.414  0.020  1.414
 1LZ  C05  C01  aromatic  1.426  0.020  1.426
 1LZ  C04  N03  aromatic  1.361  0.020  1.361
 1LZ  C01  C02  aromatic  1.367  0.020  1.367
 1LZ  N03  C02  aromatic  1.365  0.020  1.365
 1LZ  C01  H1   single    0.930  0.020  1.080
 1LZ  C02  H2   single    0.930  0.020  1.080
 1LZ  N03  H3   single    0.860  0.020  1.020
 1LZ  C07  H4   single    0.930  0.020  1.080
 1LZ  C09  H5   single    0.930  0.020  1.080
 1LZ  C10  H6   single    0.970  0.020  1.090
 1LZ  C10  H7   single    0.970  0.020  1.090
 1LZ  O11  H8   single    0.850  0.020  0.980

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
 1LZ  H1   C01  C05  127.44  3.000
 1LZ  H1   C01  C02  126.37  3.000
 1LZ  C05  C01  C02  106.19  3.000
 1LZ  H2   C02  N03  120.26  3.000
 1LZ  H2   C02  C01  129.55  3.000
 1LZ  N03  C02  C01  110.18  3.000
 1LZ  H3   N03  C04  125.92  3.000
 1LZ  H3   N03  C02  124.90  3.000
 1LZ  C04  N03  C02  109.18  3.000
 1LZ  C09  C04  C05  120.28  3.000
 1LZ  C05  C04  N03  107.41  3.000
 1LZ  C09  C04  N03  132.31  3.000
 1LZ  N06  C05  C04  122.65  3.000
 1LZ  C04  C05  C01  107.03  3.000
 1LZ  N06  C05  C01  130.32  3.000
 1LZ  C07  N06  C05  116.42  3.000
 1LZ  H4   C07  C08  118.73  3.000
 1LZ  H4   C07  N06  116.21  3.000
 1LZ  C08  C07  N06  125.06  3.000
 1LZ  C10  C08  C09  121.59  3.000
 1LZ  C09  C08  C07  118.89  3.000
 1LZ  C10  C08  C07  119.51  3.000
 1LZ  H5   C09  C08  121.34  3.000
 1LZ  H5   C09  C04  121.97  3.000
 1LZ  C08  C09  C04  116.70  3.000
 1LZ  H7   C10  H6   106.74  3.000
 1LZ  H7   C10  O11  111.04  3.000
 1LZ  H6   C10  O11  111.68  3.000
 1LZ  H7   C10  C08  109.44  3.000
 1LZ  H6   C10  C08  109.31  3.000
 1LZ  O11  C10  C08  108.59  3.000
 1LZ  H8   O11  C10  107.82  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
 1LZ  CONST_01  C07  N06  C05  C01  180.00   0.0  0
 1LZ  CONST_02  C09  C04  C05  C01  180.00   0.0  0
 1LZ  CONST_03  N03  C04  C05  C01    0.00   0.0  0
 1LZ  CONST_04  C04  N03  C02  C01    0.00   0.0  0
 1LZ  CONST_05  N06  C05  C01  C02  180.00   0.0  0
 1LZ  CONST_06  C04  C05  C01  C02    0.00   0.0  0
 1LZ  CONST_07  C09  C04  N03  C02  180.00   0.0  0
 1LZ  CONST_08  C05  C04  N03  C02    0.00   0.0  0
 1LZ  CONST_09  C08  C09  C04  N03  180.00   0.0  0
 1LZ  CONST_10  N06  C05  C04  N03  180.00   0.0  0
 1LZ  CONST_11  C05  C01  C02  N03    0.00   0.0  0
 1LZ  CONST_12  C07  C08  C09  C04    0.00   0.0  0
 1LZ  CONST_13  C07  N06  C05  C04    0.00   0.0  0
 1LZ  CONST_14  C08  C07  N06  C05    0.00   0.0  0
 1LZ  CONST_15  C08  C09  C04  C05    0.00   0.0  0
 1LZ  CONST_16  C09  C08  C07  N06    0.00   0.0  0
 1LZ  CONST_17  C09  C04  C05  N06    0.00   0.0  0
 1LZ  CONST_18  C10  C08  C09  C04  180.00   0.0  0
 1LZ  CONST_19  C10  C08  C07  N06  180.00   0.0  0
 1LZ  CONST_20  H3   N03  C02  C01  180.00   0.0  0
 1LZ  CONST_21  H5   C09  C04  N03    0.00   0.0  0
 1LZ  CONST_22  H1   C01  C02  N03  180.00   0.0  0
 1LZ  CONST_23  H2   C02  N03  C04  180.00   0.0  0
 1LZ  CONST_24  H4   C07  N06  C05  180.00   0.0  0
 1LZ  Var_01    O11  C10  C08  C07   70.37  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
 1LZ  plan-1  C01  0.020
 1LZ  plan-1  C02  0.020
 1LZ  plan-1  N03  0.020
 1LZ  plan-1  C04  0.020
 1LZ  plan-1  C05  0.020
 1LZ  plan-1  N06  0.020
 1LZ  plan-1  C07  0.020
 1LZ  plan-1  C08  0.020
 1LZ  plan-1  C09  0.020
 1LZ  plan-1  C10  0.020
 1LZ  plan-1  H1   0.020
 1LZ  plan-1  H2   0.020
 1LZ  plan-1  H3   0.020
 1LZ  plan-1  H4   0.020
 1LZ  plan-1  H5   0.020

