# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 04:47:45 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
#
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
 67B  67B  N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide  ligand  39  22  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_67B
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
 67B  C4   C  CR16  0  -0.287   2.9135   1.7320  -0.8498
 67B  C2   C  C     0   0.506   3.8893  -0.4647  -0.2100
 67B  C1   C  CH3   0  -0.526   4.9888  -2.2046   1.0522
 67B  C5   C  CR16  0  -0.231   1.8251   2.5526  -1.1027
 67B  C8   C  CR16  0  -0.331   1.4093  -0.0406  -0.2334
 67B  C9   C  CR6   0  -0.097  -1.0614   0.2369  -0.3832
 67B  C6   C  CR16  0  -0.322   0.5330   2.0743  -0.9438
 67B  C10  C  CR16  0  -0.021  -1.3690  -1.0118  -0.8159
 67B  C12  C  CR6   0   0.519  -3.7121  -0.9222  -0.1910
 67B  N1   N  NR6   0  -0.534  -2.6177  -1.5736  -0.7292
 67B  C13  C  CR56  0   0.136  -3.3904   0.3935   0.2639
 67B  N2   N  NR15  0  -0.643  -4.2439   1.2660   0.8641
 67B  C16  C  CR15  0  -0.011  -3.5697   2.3942   1.1845
 67B  C15  C  CR15  0  -0.462  -2.2574   2.2678   0.7915
 67B  C14  C  CR56  0   0.178  -2.1348   0.9867   0.1953
 67B  C7   C  CR6   0   0.081   0.3064   0.7649  -0.5169
 67B  C3   C  CR6   0  -0.039   2.7059   0.4327  -0.3983
 67B  O    O  O     0  -0.492   4.7347  -0.5294  -1.0953
 67B  N    N  NT    0  -0.439   3.9568  -1.1971   0.9173
 67B  C    C  CH3   0  -0.534   3.2001  -0.9309   2.1249
 67B  H1   H  HCR6  0   0.262   3.9192   2.1057  -0.9917
 67B  H2   H  HCH3  0   0.240   5.8757  -1.8087   1.5529
 67B  H3   H  HCH3  0   0.247   4.6022  -3.0294   1.6500
 67B  H4   H  HCH3  0   0.254   5.2812  -2.5926   0.0811
 67B  H5   H  HCR6  0   0.263   1.9835   3.5682  -1.4409
 67B  H6   H  HCR6  0   0.265   1.2464  -1.0511   0.1228
 67B  H7   H  HCR6  0   0.261  -0.3041   2.7195  -1.1780
 67B  H8   H  HCR6  0   0.295  -0.6264  -1.6415  -1.2872
 67B  H9   H  HCH3  0   0.272  -3.7978  -3.2528  -1.1158
 67B  H10  H  HCH3  0   0.260  -2.5382  -2.9456  -2.3152
 67B  H11  H  HCH3  0   0.260  -2.1114  -3.6094  -0.7272
 67B  H12  H  HNR5  0   0.416  -5.2189   1.0934   1.0485
 67B  H13  H  HCR5  0   0.289  -4.0660   3.2162   1.6738
 67B  H14  H  HCR5  0   0.257  -1.4885   3.0101   0.9291
 67B  H15  H  HCH3  0   0.245   2.4600  -1.7103   2.3161
 67B  H16  H  HCH3  0   0.257   3.8838  -0.8970   2.9744
 67B  H17  H  HCH3  0   0.264   2.6924   0.0272   2.0757
 67B  C11  C  CH3   0  -0.545  -2.7743  -2.9241  -1.2526
 67B  O1   O  O     0  -0.512  -4.8275  -1.4345  -0.1176

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
 67B  C16  N2   aromatic  1.353  0.020  1.353
 67B  C16  C15  aromatic  1.376  0.020  1.376
 67B  N2   C13  aromatic  1.360  0.020  1.360
 67B  C15  C14  aromatic  1.418  0.020  1.418
 67B  C13  C14  aromatic  1.390  0.020  1.390
 67B  C13  C12  single    1.429  0.020  1.429
 67B  C14  C9   single    1.431  0.020  1.431
 67B  O1   C12  double    1.230  0.020  1.230
 67B  C12  N1   single    1.383  0.020  1.383
 67B  C6   C5   aromatic  1.387  0.020  1.387
 67B  C6   C7   aromatic  1.396  0.020  1.396
 67B  C5   C4   aromatic  1.386  0.020  1.386
 67B  C9   C7   single    1.472  0.020  1.472
 67B  C9   C10  double    1.357  0.020  1.357
 67B  C7   C8   aromatic  1.395  0.020  1.395
 67B  N1   C10  single    1.372  0.020  1.372
 67B  N1   C11  single    1.457  0.020  1.457
 67B  C4   C3   aromatic  1.391  0.020  1.391
 67B  C8   C3   aromatic  1.390  0.020  1.390
 67B  C3   C2   single    1.497  0.020  1.497
 67B  C2   O    double    1.226  0.020  1.226
 67B  C2   N    single    1.346  0.020  1.346
 67B  C1   N    single    1.449  0.020  1.449
 67B  N    C    single    1.450  0.020  1.450
 67B  C4   H1   single    0.930  0.020  1.080
 67B  C1   H2   single    0.970  0.020  1.090
 67B  C1   H3   single    0.970  0.020  1.090
 67B  C1   H4   single    0.970  0.020  1.090
 67B  C5   H5   single    0.930  0.020  1.080
 67B  C8   H6   single    0.930  0.020  1.080
 67B  C6   H7   single    0.930  0.020  1.080
 67B  C10  H8   single    0.930  0.020  1.080
 67B  C11  H9   single    0.970  0.020  1.090
 67B  C11  H10  single    0.970  0.020  1.090
 67B  C11  H11  single    0.970  0.020  1.090
 67B  N2   H12  single    0.860  0.020  1.020
 67B  C16  H13  single    0.930  0.020  1.080
 67B  C15  H14  single    0.930  0.020  1.080
 67B  C    H15  single    0.970  0.020  1.090
 67B  C    H16  single    0.970  0.020  1.090
 67B  C    H17  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
 67B  H1   C4   C3   120.25  3.000
 67B  H1   C4   C5   120.09  3.000
 67B  C3   C4   C5   119.66  3.000
 67B  N    C2   O    122.79  3.000
 67B  N    C2   C3   118.11  3.000
 67B  O    C2   C3   119.07  3.000
 67B  H4   C1   H3   108.40  3.000
 67B  H4   C1   H2   108.71  3.000
 67B  H3   C1   H2   108.11  3.000
 67B  H4   C1   N    110.92  3.000
 67B  H3   C1   N    108.95  3.000
 67B  H2   C1   N    111.65  3.000
 67B  H5   C5   C6   119.73  3.000
 67B  H5   C5   C4   119.84  3.000
 67B  C6   C5   C4   120.42  3.000
 67B  H6   C8   C3   119.78  3.000
 67B  H6   C8   C7   119.11  3.000
 67B  C3   C8   C7   121.11  3.000
 67B  C7   C9   C14  123.06  3.000
 67B  C7   C9   C10  120.78  3.000
 67B  C14  C9   C10  116.16  3.000
 67B  H7   C6   C7   119.99  3.000
 67B  H7   C6   C5   119.34  3.000
 67B  C7   C6   C5   120.65  3.000
 67B  H8   C10  N1   114.46  3.000
 67B  H8   C10  C9   121.27  3.000
 67B  N1   C10  C9   124.26  3.000
 67B  C13  C12  N1   112.31  3.000
 67B  N1   C12  O1   123.02  3.000
 67B  C13  C12  O1   124.67  3.000
 67B  C12  N1   C11  119.44  3.000
 67B  C11  N1   C10  117.04  3.000
 67B  C12  N1   C10  123.51  3.000
 67B  C14  C13  N2   108.35  3.000
 67B  C14  C13  C12  125.48  3.000
 67B  N2   C13  C12  126.16  3.000
 67B  H12  N2   C16  125.59  3.000
 67B  H12  N2   C13  125.33  3.000
 67B  C16  N2   C13  109.08  3.000
 67B  H13  C16  C15  129.72  3.000
 67B  H13  C16  N2   120.94  3.000
 67B  C15  C16  N2   109.34  3.000
 67B  H14  C15  C14  127.89  3.000
 67B  H14  C15  C16  125.52  3.000
 67B  C14  C15  C16  106.59  3.000
 67B  C15  C14  C13  106.65  3.000
 67B  C13  C14  C9   118.28  3.000
 67B  C15  C14  C9   135.05  3.000
 67B  C6   C7   C9   121.00  3.000
 67B  C9   C7   C8   120.60  3.000
 67B  C6   C7   C8   118.40  3.000
 67B  C8   C3   C2   121.22  3.000
 67B  C2   C3   C4   118.86  3.000
 67B  C8   C3   C4   119.72  3.000
 67B  C    N    C1   114.96  3.000
 67B  C    N    C2   124.86  3.000
 67B  C1   N    C2   119.48  3.000
 67B  H17  C    H16  107.51  3.000
 67B  H17  C    H15  108.73  3.000
 67B  H16  C    H15  108.10  3.000
 67B  H17  C    N    111.62  3.000
 67B  H16  C    N    109.10  3.000
 67B  H15  C    N    111.63  3.000
 67B  H11  C11  H10  109.06  3.000
 67B  H11  C11  H9   108.86  3.000
 67B  H10  C11  H9   108.78  3.000
 67B  H11  C11  N1   110.17  3.000
 67B  H10  C11  N1   110.23  3.000
 67B  H9   C11  N1   109.71  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
 67B  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 67B  CONST_02  C7   C8   C3   C4     0.00   0.0  0
 67B  CONST_03  C8   C7   C6   C5     0.00   0.0  0
 67B  CONST_04  C8   C3   C4   C5     0.00   0.0  0
 67B  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 67B  CONST_06  C3   C8   C7   C6     0.00   0.0  0
 67B  CONST_07  C15  C16  N2   C13    0.00   0.0  0
 67B  CONST_08  C16  C15  C14  C13    0.00   0.0  0
 67B  CONST_09  C14  C15  C16  N2     0.00   0.0  0
 67B  CONST_10  C15  C14  C13  N2     0.00   0.0  0
 67B  CONST_11  C14  C13  N2   C16    0.00   0.0  0
 67B  CONST_12  C9   C7   C6   C5   180.00   0.0  0
 67B  CONST_13  C3   C8   C7   C9   180.00   0.0  0
 67B  CONST_14  C13  C12  N1   C10    0.00   0.0  0
 67B  CONST_15  C5   C4   C3   C2   180.00   0.0  0
 67B  CONST_16  C7   C8   C3   C2   180.00   0.0  0
 67B  CONST_17  O1   C12  N1   C10  180.00   0.0  0
 67B  CONST_18  C13  C12  N1   C11  180.00   0.0  0
 67B  CONST_19  H7   C6   C5   C4   180.00   0.0  0
 67B  CONST_20  H6   C8   C3   C4   180.00   0.0  0
 67B  CONST_21  H1   C4   C3   C8   180.00   0.0  0
 67B  CONST_22  H14  C15  C14  C9     0.00   0.0  0
 67B  CONST_23  H12  N2   C13  C12    0.00   0.0  0
 67B  CONST_24  H13  C16  N2   C13  180.00   0.0  0
 67B  CONST_25  H5   C5   C6   C7   180.00   0.0  0
 67B  CONST_26  O1   C12  N1   C11    0.00   0.0  0
 67B  CONST_27  C3   C2   N    C1   180.00   0.0  0
 67B  CONST_29  O    C2   N    C1     0.00   0.0  0
 67B  Var_01    C14  C9   C7   C8   137.94  30.0  2
 67B  Var_02    O    C2   C3   C4   -46.94  30.0  2
 67B  Var_03    H9   C11  N1   C10  179.46  30.0  3
 67B  Var_04    H2   C1   N    C2    93.25  30.0  3
 67B  Var_05    H15  C    N    C2   112.39  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
 67B  plan-1  C4   0.020
 67B  plan-1  C2   0.020
 67B  plan-1  C5   0.020
 67B  plan-1  C8   0.020
 67B  plan-1  C9   0.020
 67B  plan-1  C6   0.020
 67B  plan-1  C7   0.020
 67B  plan-1  C3   0.020
 67B  plan-1  H1   0.020
 67B  plan-1  H5   0.020
 67B  plan-1  H6   0.020
 67B  plan-1  H7   0.020
 67B  plan-2  C9   0.020
 67B  plan-2  C10  0.020
 67B  plan-2  C12  0.020
 67B  plan-2  N1   0.020
 67B  plan-2  C13  0.020
 67B  plan-2  N2   0.020
 67B  plan-2  C16  0.020
 67B  plan-2  C15  0.020
 67B  plan-2  C14  0.020
 67B  plan-2  C7   0.020
 67B  plan-2  H8   0.020
 67B  plan-2  H12  0.020
 67B  plan-2  H13  0.020
 67B  plan-2  H14  0.020
 67B  plan-2  C11  0.020
 67B  plan-2  O1   0.020
 67B  plan-3  C2   0.020
 67B  plan-3  C1   0.020
 67B  plan-3  C3   0.020
 67B  plan-3  O    0.020
 67B  plan-3  N    0.020
 67B  plan-3  C    0.020

