# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:18:47 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1c[nH]c2ncccc12
#
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
 92P  92P  'methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate'  ligand  21  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92P
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
 92P  C1    C  CR16  0  -0.335  -2.6016   1.6673  -0.0077
 92P  C2    C  CR16  0  -0.086  -3.3918   0.5133  -0.0190
 92P  N3    N  N     0  -0.420  -2.9031  -0.7188  -0.0276
 92P  C4    C  CR16  0  -0.240  -1.2212   1.5644  -0.0042
 92P  N5    N  NR15  0  -0.657  -0.8556  -1.9533  -0.0319
 92P  C6    C  CR15  0   0.030   0.4619  -1.6597  -0.0254
 92P  C7    C  CR5   0  -0.228   0.6359  -0.2946  -0.0129
 92P  C8    C  CR56  0   0.039  -0.6760   0.2828  -0.0119
 92P  C9    C  CR56  0   0.472  -1.5850  -0.7949  -0.0241
 92P  C10   C  C     0   0.523   1.8934   0.4314  -0.0004
 92P  O11   O  O     0  -0.462   1.9774   1.6393   0.0316
 92P  O12   O  O2    0  -0.465   2.9483  -0.3773  -0.0279
 92P  C13   C  CH3   0  -0.423   4.2400   0.2264  -0.0116
 92P  H1    H  HCR6  0   0.268  -3.0817   2.6361  -0.0016
 92P  H2    H  HCR6  0   0.261  -4.4718   0.6026  -0.0204
 92P  H4    H  HCR6  0   0.264  -0.5947   2.4454   0.0050
 92P  H5    H  HNR5  0   0.423  -1.2413  -2.8850  -0.0364
 92P  H6    H  HCR5  0   0.310   1.1981  -2.4467  -0.0295
 92P  H131  H  HCH3  0   0.237   4.3891   0.8781  -0.8723
 92P  H132  H  HCH3  0   0.237   4.4023   0.7981   0.9021
 92P  H133  H  HCH3  0   0.251   4.9523  -0.5922  -0.0540

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
 92P  C1   C2    aromatic  1.399  0.020  1.399
 92P  C1   C4    aromatic  1.384  0.020  1.384
 92P  C2   N3    aromatic  1.326  0.020  1.326
 92P  N3   C9    aromatic  1.320  0.020  1.320
 92P  C4   C8    aromatic  1.393  0.020  1.393
 92P  N5   C6    aromatic  1.350  0.020  1.350
 92P  N5   C9    aromatic  1.369  0.020  1.369
 92P  C6   C7    aromatic  1.376  0.020  1.376
 92P  C7   C8    aromatic  1.433  0.020  1.433
 92P  C7   C10   single    1.452  0.020  1.452
 92P  C8   C9    aromatic  1.410  0.020  1.410
 92P  C10  O11   double    1.211  0.020  1.211
 92P  C10  O12   single    1.329  0.020  1.329
 92P  O12  C13   single    1.426  0.020  1.426
 92P  C1   H1    single    0.930  0.020  1.080
 92P  C2   H2    single    0.930  0.020  1.080
 92P  C4   H4    single    0.930  0.020  1.080
 92P  N5   H5    single    0.860  0.020  1.020
 92P  C6   H6    single    0.930  0.020  1.080
 92P  C13  H131  single    0.970  0.020  1.090
 92P  C13  H132  single    0.970  0.020  1.090
 92P  C13  H133  single    0.970  0.020  1.090

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
 92P  H1    C1   C4    120.62  3.000
 92P  H1    C1   C2    119.24  3.000
 92P  C4    C1   C2    120.14  3.000
 92P  H2    C2   N3    116.36  3.000
 92P  H2    C2   C1    119.67  3.000
 92P  N3    C2   C1    123.97  3.000
 92P  C9    N3   C2    114.93  3.000
 92P  H4    C4   C8    121.54  3.000
 92P  H4    C4   C1    121.15  3.000
 92P  C8    C4   C1    117.30  3.000
 92P  H5    N5   C9    125.31  3.000
 92P  H5    N5   C6    125.06  3.000
 92P  C9    N5   C6    109.63  3.000
 92P  H6    C6   C7    129.65  3.000
 92P  H6    C6   N5    120.52  3.000
 92P  C7    C6   N5    109.83  3.000
 92P  C10   C7   C8    126.25  3.000
 92P  C10   C7   C6    127.26  3.000
 92P  C8    C7   C6    106.49  3.000
 92P  C9    C8   C7    106.39  3.000
 92P  C9    C8   C4    116.81  3.000
 92P  C7    C8   C4    136.80  3.000
 92P  C8    C9   N5    107.66  3.000
 92P  C8    C9   N3    126.85  3.000
 92P  N5    C9   N3    125.50  3.000
 92P  O12   C10  O11   123.51  3.000
 92P  O12   C10  C7    112.51  3.000
 92P  O11   C10  C7    123.98  3.000
 92P  C13   O12  C10   117.45  3.000
 92P  H133  C13  H132  109.30  3.000
 92P  H133  C13  H131  109.28  3.000
 92P  H132  C13  H131  109.14  3.000
 92P  H133  C13  O12   105.94  3.000
 92P  H132  C13  O12   111.50  3.000
 92P  H131  C13  O12   111.59  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
 92P  CONST_01  C9    N3   C2   C1      0.00   0.0  0
 92P  CONST_02  C7    C8   C4   C1    180.00   0.0  0
 92P  CONST_03  C9    C8   C4   C1      0.00   0.0  0
 92P  CONST_04  C8    C4   C1   C2      0.00   0.0  0
 92P  CONST_05  N5    C9   N3   C2    180.00   0.0  0
 92P  CONST_06  C8    C9   N3   C2      0.00   0.0  0
 92P  CONST_07  C4    C1   C2   N3      0.00   0.0  0
 92P  CONST_08  C6    N5   C9   N3    180.00   0.0  0
 92P  CONST_09  C4    C8   C9   N3      0.00   0.0  0
 92P  CONST_10  C7    C8   C9   N3    180.00   0.0  0
 92P  CONST_11  C6    C7   C8   C4    180.00   0.0  0
 92P  CONST_12  N5    C9   C8   C4    180.00   0.0  0
 92P  CONST_13  C8    C7   C6   N5      0.00   0.0  0
 92P  CONST_14  C7    C8   C9   N5      0.00   0.0  0
 92P  CONST_15  C8    C9   N5   C6      0.00   0.0  0
 92P  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 92P  CONST_17  C9    N5   C6   C7      0.00   0.0  0
 92P  CONST_18  C10   C7   C8   C4      0.00   0.0  0
 92P  CONST_19  C10   C7   C6   N5    180.00   0.0  0
 92P  CONST_20  C10   C7   C8   C9    180.00   0.0  0
 92P  CONST_21  H4    C4   C1   C2    180.00   0.0  0
 92P  CONST_22  H1    C1   C2   N3    180.00   0.0  0
 92P  CONST_23  H5    N5   C9   N3      0.00   0.0  0
 92P  CONST_24  H2    C2   C1   C4    180.00   0.0  0
 92P  CONST_25  H6    C6   C7   C8    180.00   0.0  0
 92P  Var_01    O11   C10  C7   C6   -178.79  30.0  2
 92P  Var_02    H131  C13  O12  C10   -60.32  30.0  3

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
 92P  plan-1  C1   0.020
 92P  plan-1  C2   0.020
 92P  plan-1  N3   0.020
 92P  plan-1  C4   0.020
 92P  plan-1  N5   0.020
 92P  plan-1  C6   0.020
 92P  plan-1  C7   0.020
 92P  plan-1  C8   0.020
 92P  plan-1  C9   0.020
 92P  plan-1  C10  0.020
 92P  plan-1  H1   0.020
 92P  plan-1  H2   0.020
 92P  plan-1  H4   0.020
 92P  plan-1  H5   0.020
 92P  plan-1  H6   0.020
 92P  plan-2  C7   0.020
 92P  plan-2  C10  0.020
 92P  plan-2  O11  0.020
 92P  plan-2  O12  0.020

