# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 04:01:37 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C=Cc2cc[nH]c2C1=O
#
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
 67N  67N  6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one  ligand  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_67N
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
 67N  C4   C  CR16  0  -0.462   0.0147   1.9280  -0.0491
 67N  C5   C  CR56  0   0.155   1.0155   0.9171  -0.0226
 67N  C6   C  CR15  0  -0.421   2.4336   0.9088  -0.0231
 67N  C11  C  CR6   0   0.531  -0.7541  -0.8449   0.0269
 67N  C7   C  CR15  0  -0.018   2.8173  -0.4115   0.0119
 67N  C10  C  CR56  0   0.139   0.6063  -0.4123   0.0132
 67N  N2   N  NR6   0  -0.523  -1.6520   0.2051  -0.0056
 67N  C3   C  CR16  0   0.010  -1.2758   1.5272  -0.0392
 67N  C1   C  CH3   0  -0.519  -3.0656  -0.1387   0.0067
 67N  N8   N  NR15  0  -0.642   1.7166  -1.2001   0.0342
 67N  O12  O  O     0  -0.522  -1.1295  -2.0168   0.0632
 67N  H1   H  HCR6  0   0.263   0.2530   2.9811  -0.0767
 67N  H2   H  HCR5  0   0.254   3.0940   1.7605  -0.0466
 67N  H3   H  HCR5  0   0.285   3.8052  -0.8428   0.0221
 67N  H4   H  HCR6  0   0.295  -2.0904   2.2358  -0.0581
 67N  H5   H  HCH3  0   0.254  -3.3364  -0.6426   0.9332
 67N  H6   H  HCH3  0   0.254  -3.6514   0.7713  -0.0767
 67N  H7   H  HCH3  0   0.254  -3.3136  -0.7898  -0.8291
 67N  H9   H  HNR5  0   0.414   1.7196  -2.2067   0.0579

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
 67N  C1   N2   single    1.455  0.020  1.455
 67N  C3   N2   single    1.375  0.020  1.375
 67N  C3   C4   double    1.351  0.020  1.351
 67N  N2   C11  single    1.382  0.020  1.382
 67N  C4   C5   single    1.423  0.020  1.423
 67N  C11  O12  double    1.231  0.020  1.231
 67N  C11  C10  single    1.428  0.020  1.428
 67N  C5   C10  aromatic  1.391  0.020  1.391
 67N  C5   C6   aromatic  1.418  0.020  1.418
 67N  C10  N8   aromatic  1.362  0.020  1.362
 67N  C6   C7   aromatic  1.375  0.020  1.375
 67N  N8   C7   aromatic  1.354  0.020  1.354
 67N  C4   H1   single    0.930  0.020  1.080
 67N  C6   H2   single    0.930  0.020  1.080
 67N  C7   H3   single    0.930  0.020  1.080
 67N  C3   H4   single    0.930  0.020  1.080
 67N  C1   H5   single    0.970  0.020  1.090
 67N  C1   H6   single    0.970  0.020  1.090
 67N  C1   H7   single    0.970  0.020  1.090
 67N  N8   H9   single    0.860  0.020  1.020

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
 67N  H1   C4   C3   120.01  3.000
 67N  H1   C4   C5   122.55  3.000
 67N  C3   C4   C5   117.44  3.000
 67N  C10  C5   C6   106.77  3.000
 67N  C6   C5   C4   135.04  3.000
 67N  C10  C5   C4   118.19  3.000
 67N  H2   C6   C7   126.02  3.000
 67N  H2   C6   C5   127.45  3.000
 67N  C7   C6   C5   106.54  3.000
 67N  O12  C11  N2   121.72  3.000
 67N  O12  C11  C10  125.40  3.000
 67N  N2   C11  C10  112.87  3.000
 67N  H3   C7   N8   120.77  3.000
 67N  H3   C7   C6   129.80  3.000
 67N  N8   C7   C6   109.43  3.000
 67N  N8   C10  C11  126.99  3.000
 67N  N8   C10  C5   108.26  3.000
 67N  C11  C10  C5   124.75  3.000
 67N  C1   N2   C3   119.56  3.000
 67N  C3   N2   C11  123.60  3.000
 67N  C1   N2   C11  116.84  3.000
 67N  H4   C3   N2   115.15  3.000
 67N  H4   C3   C4   121.71  3.000
 67N  N2   C3   C4   123.14  3.000
 67N  H7   C1   H6   108.64  3.000
 67N  H7   C1   H5   108.67  3.000
 67N  H6   C1   H5   108.62  3.000
 67N  H7   C1   N2   110.87  3.000
 67N  H6   C1   N2   109.00  3.000
 67N  H5   C1   N2   110.99  3.000
 67N  H9   N8   C10  125.53  3.000
 67N  H9   N8   C7   125.46  3.000
 67N  C10  N8   C7   109.00  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
 67N  CONST_01  C7   N8   C10  C5     0.00   0.0  0
 67N  CONST_02  N8   C7   C6   C5     0.00   0.0  0
 67N  CONST_03  N8   C10  C5   C6     0.00   0.0  0
 67N  CONST_04  C10  N8   C7   C6     0.00   0.0  0
 67N  CONST_05  C10  C5   C6   C7     0.00   0.0  0
 67N  CONST_06  C3   N2   C11  C10    0.00   0.0  0
 67N  CONST_07  C1   N2   C11  C10  180.00   0.0  0
 67N  CONST_08  O12  C11  N2   C3   180.00   0.0  0
 67N  CONST_09  H2   C6   C5   C4     0.00   0.0  0
 67N  CONST_10  H9   N8   C10  C5   180.00   0.0  0
 67N  CONST_11  H3   C7   C6   C5   180.00   0.0  0
 67N  CONST_12  O12  C11  N2   C1     0.00   0.0  0
 67N  Var_01    H5   C1   N2   C11   63.49  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
 67N  plan-1  C4   0.020
 67N  plan-1  C5   0.020
 67N  plan-1  C6   0.020
 67N  plan-1  C11  0.020
 67N  plan-1  C7   0.020
 67N  plan-1  C10  0.020
 67N  plan-1  N2   0.020
 67N  plan-1  C3   0.020
 67N  plan-1  C1   0.020
 67N  plan-1  N8   0.020
 67N  plan-1  O12  0.020
 67N  plan-1  H1   0.020
 67N  plan-1  H2   0.020
 67N  plan-1  H3   0.020
 67N  plan-1  H4   0.020
 67N  plan-1  H9   0.020

