# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 09:01:03 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1\C=C2/CCN=C2c3cccnc3
#
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
 4QW  4QW  3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine  ligand  32  18  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4QW
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
 4QW  C10   C  CH2   0  -0.321  -0.5674   3.3001  -0.0431
 4QW  C13   C  CR6   0  -0.048  -2.1650   0.0264  -0.1167
 4QW  C15   C  CR16  0  -0.319  -2.9552  -2.0723  -0.9499
 4QW  N02   N  NR5   0  -0.463   2.9986  -1.3720   0.2511
 4QW  C03   C  CR15  0   0.091   4.3200  -1.1365   0.1865
 4QW  N04   N  N     0  -0.441   4.5876   0.1166  -0.0946
 4QW  C05   C  CR15  0  -0.254   3.3805   0.7231  -0.2145
 4QW  C06   C  CR5   0   0.362   2.3564  -0.1801  -0.0029
 4QW  C08   C  CR5   0   0.065   0.2223   1.0674  -0.1326
 4QW  C09   C  CH2   0  -0.561   0.7221   2.4778  -0.2119
 4QW  N11   N  N     0  -0.389  -1.6828   2.3697  -0.0604
 4QW  C12   C  CR5   0   0.245  -1.2415   1.1738  -0.1142
 4QW  C14   C  CR16  0  -0.197  -2.0252  -1.0462  -0.9918
 4QW  C16   C  CR16  0  -0.062  -3.9916  -1.9903  -0.0331
 4QW  N17   N  N     0  -0.400  -4.1397  -0.9714   0.8074
 4QW  C18   C  CR16  0  -0.073  -3.2495   0.0079   0.7593
 4QW  H102  H  HCH2  0   0.251  -0.5825   3.8510   0.9008
 4QW  H101  H  HCH2  0   0.248  -0.7033   4.0417  -0.8322
 4QW  H151  H  HCR6  0   0.278  -2.8825  -2.9181  -1.6190
 4QW  H011  H  HCH3  0   0.262   1.7592  -2.9759  -0.2889
 4QW  H012  H  HCH3  0   0.278   3.1632  -3.3853   0.6975
 4QW  H013  H  HCH3  0   0.265   1.7753  -2.5896   1.4433
 4QW  H031  H  HCR5  0   0.285   5.0471  -1.9170   0.3543
 4QW  H051  H  HCR5  0   0.264   3.3012   1.7698  -0.4610
 4QW  H071  H  H     0   0.267   0.3683  -0.9980   0.0872
 4QW  H092  H  HCH2  0   0.269   1.2037   2.6762  -1.1735
 4QW  H091  H  HCH2  0   0.265   1.4597   2.6936   0.5639
 4QW  H141  H  HCR6  0   0.283  -1.2163  -1.0736  -1.7106
 4QW  H161  H  HCR6  0   0.270  -4.7337  -2.7783   0.0241
 4QW  H181  H  HCR6  0   0.264  -3.3879   0.8272   1.4565
 4QW  C07   C  C1    0  -0.443   0.9226  -0.0717  -0.0181
 4QW  C01   C  CH3   0  -0.542   2.3819  -2.6467   0.5413

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
 4QW  C03  N04   aromatic  1.312  0.020  1.312
 4QW  C03  N02   aromatic  1.344  0.020  1.344
 4QW  N04  C05   aromatic  1.356  0.020  1.356
 4QW  C01  N02   single    1.445  0.020  1.445
 4QW  N02  C06   aromatic  1.378  0.020  1.378
 4QW  C05  C06   aromatic  1.382  0.020  1.382
 4QW  C09  C10   single    1.539  0.020  1.539
 4QW  C09  C08   single    1.499  0.020  1.499
 4QW  C06  C07   single    1.438  0.020  1.438
 4QW  C10  N11   single    1.453  0.020  1.453
 4QW  C08  C07   double    1.342  0.020  1.342
 4QW  C08  C12   single    1.468  0.020  1.468
 4QW  N11  C12   double    1.276  0.020  1.276
 4QW  C12  C13   single    1.473  0.020  1.473
 4QW  C13  C14   aromatic  1.391  0.020  1.391
 4QW  C13  C18   aromatic  1.394  0.020  1.394
 4QW  C14  C15   aromatic  1.385  0.020  1.385
 4QW  C18  N17   aromatic  1.324  0.020  1.324
 4QW  C15  C16   aromatic  1.386  0.020  1.386
 4QW  N17  C16   aromatic  1.329  0.020  1.329
 4QW  C10  H102  single    0.970  0.020  1.090
 4QW  C10  H101  single    0.970  0.020  1.090
 4QW  C15  H151  single    0.930  0.020  1.080
 4QW  C01  H011  single    0.970  0.020  1.090
 4QW  C01  H012  single    0.970  0.020  1.090
 4QW  C01  H013  single    0.970  0.020  1.090
 4QW  C03  H031  single    0.930  0.020  1.080
 4QW  C05  H051  single    0.930  0.020  1.080
 4QW  C07  H071  single    0.930  0.020  1.080
 4QW  C09  H092  single    0.970  0.020  1.090
 4QW  C09  H091  single    0.970  0.020  1.090
 4QW  C14  H141  single    0.930  0.020  1.080
 4QW  C16  H161  single    0.930  0.020  1.080
 4QW  C18  H181  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
 4QW  H101  C10  H102  106.27  3.000
 4QW  H101  C10  N11   109.33  3.000
 4QW  H102  C10  N11   108.82  3.000
 4QW  H101  C10  C09   112.84  3.000
 4QW  H102  C10  C09   112.06  3.000
 4QW  N11   C10  C09   107.45  3.000
 4QW  C18   C13  C14   117.58  3.000
 4QW  C18   C13  C12   119.80  3.000
 4QW  C14   C13  C12   122.59  3.000
 4QW  H151  C15  C16   120.40  3.000
 4QW  H151  C15  C14   121.04  3.000
 4QW  C16   C15  C14   118.56  3.000
 4QW  C06   N02  C03   107.33  3.000
 4QW  C06   N02  C01   126.95  3.000
 4QW  C03   N02  C01   125.72  3.000
 4QW  H031  C03  N04   125.90  3.000
 4QW  H031  C03  N02   121.87  3.000
 4QW  N04   C03  N02   112.23  3.000
 4QW  C05   N04  C03   105.34  3.000
 4QW  H051  C05  C06   127.95  3.000
 4QW  H051  C05  N04   121.32  3.000
 4QW  C06   C05  N04   110.72  3.000
 4QW  C07   C06  C05   133.48  3.000
 4QW  C07   C06  N02   122.14  3.000
 4QW  C05   C06  N02   104.38  3.000
 4QW  C12   C08  C09   105.37  3.000
 4QW  C12   C08  C07   125.52  3.000
 4QW  C09   C08  C07   129.00  3.000
 4QW  H091  C09  H092  106.94  3.000
 4QW  H091  C09  C08   111.94  3.000
 4QW  H092  C09  C08   111.35  3.000
 4QW  H091  C09  C10   112.49  3.000
 4QW  H092  C09  C10   111.63  3.000
 4QW  C08   C09  C10   102.57  3.000
 4QW  C12   N11  C10   109.59  3.000
 4QW  N11   C12  C08   114.43  3.000
 4QW  N11   C12  C13   120.89  3.000
 4QW  C08   C12  C13   124.67  3.000
 4QW  H141  C14  C15   120.20  3.000
 4QW  H141  C14  C13   120.81  3.000
 4QW  C15   C14  C13   118.98  3.000
 4QW  H161  C16  N17   116.60  3.000
 4QW  H161  C16  C15   120.25  3.000
 4QW  N17   C16  C15   123.15  3.000
 4QW  C18   N17  C16   117.97  3.000
 4QW  H181  C18  N17   116.71  3.000
 4QW  H181  C18  C13   119.54  3.000
 4QW  N17   C18  C13   123.75  3.000
 4QW  H071  C07  C08   117.80  3.000
 4QW  H071  C07  C06   116.37  3.000
 4QW  C08   C07  C06   125.82  3.000
 4QW  H013  C01  H012  108.50  3.000
 4QW  H013  C01  H011  109.21  3.000
 4QW  H012  C01  H011  108.38  3.000
 4QW  H013  C01  N02   110.97  3.000
 4QW  H012  C01  N02   108.76  3.000
 4QW  H011  C01  N02   110.95  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
 4QW  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 4QW  CONST_02  C16   N17  C18  C13     0.00   0.0  0
 4QW  CONST_03  C18   C13  C14  C15     0.00   0.0  0
 4QW  CONST_04  C18   N17  C16  C15     0.00   0.0  0
 4QW  CONST_05  C05   N04  C03  N02     0.00   0.0  0
 4QW  CONST_06  N04   C05  C06  N02     0.00   0.0  0
 4QW  CONST_07  C06   C05  N04  C03     0.00   0.0  0
 4QW  CONST_08  C05   C06  N02  C03     0.00   0.0  0
 4QW  CONST_09  C06   N02  C03  N04     0.00   0.0  0
 4QW  CONST_10  N17   C18  C13  C14     0.00   0.0  0
 4QW  CONST_11  N17   C16  C15  C14     0.00   0.0  0
 4QW  CONST_12  C12   C13  C14  C15   180.00   0.0  0
 4QW  CONST_13  N17   C18  C13  C12   180.00   0.0  0
 4QW  CONST_14  N04   C03  N02  C01   180.00   0.0  0
 4QW  CONST_15  C05   C06  N02  C01   180.00   0.0  0
 4QW  CONST_16  C07   C06  N02  C03   180.00   0.0  0
 4QW  CONST_17  C07   C06  C05  N04   180.00   0.0  0
 4QW  CONST_18  H151  C15  C14  C13   180.00   0.0  0
 4QW  CONST_19  H051  C05  C06  N02   180.00   0.0  0
 4QW  CONST_20  H031  C03  N04  C05   180.00   0.0  0
 4QW  CONST_21  H141  C14  C13  C12     0.00   0.0  0
 4QW  CONST_22  H181  C18  C13  C12     0.00   0.0  0
 4QW  CONST_23  H161  C16  C15  C14   180.00   0.0  0
 4QW  Var_01    C12   C08  C09  C10     7.23  30.0  1
 4QW  Var_02    C08   C12  N11  C10     0.44  30.0  1
 4QW  Var_03    C09   C08  C12  C13   176.44  30.0  1
 4QW  Var_04    N11   C10  C09  C08    -7.25  30.0  1
 4QW  Var_05    C14   C13  C12  C08   -47.25  30.0  2
 4QW  Var_06    C08   C07  C06  N02   173.41  30.0  2
 4QW  Var_07    H011  C01  N02  C03  -119.21  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
 4QW  plan-1  N02   0.020
 4QW  plan-1  C03   0.020
 4QW  plan-1  N04   0.020
 4QW  plan-1  C05   0.020
 4QW  plan-1  C06   0.020
 4QW  plan-1  H031  0.020
 4QW  plan-1  H051  0.020
 4QW  plan-1  C07   0.020
 4QW  plan-1  C01   0.020
 4QW  plan-2  C13   0.020
 4QW  plan-2  C15   0.020
 4QW  plan-2  C12   0.020
 4QW  plan-2  C14   0.020
 4QW  plan-2  C16   0.020
 4QW  plan-2  N17   0.020
 4QW  plan-2  C18   0.020
 4QW  plan-2  H151  0.020
 4QW  plan-2  H141  0.020
 4QW  plan-2  H161  0.020
 4QW  plan-2  H181  0.020

