# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 04:22:35 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=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
 PWV  PWV  5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile  ligand  40  25  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PWV
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
 PWV  O1   O   O     0  -0.484  -0.4139  -2.7612  -0.0894
 PWV  C1   C   CR6   0   0.536  -1.2261  -1.8427  -0.1521
 PWV  N1   N   NR16  0  -0.751  -2.5028  -2.0082   0.3060
 PWV  C2   C   CR66  0   0.395  -3.4902  -1.0595   0.2937
 PWV  C3   C   CR16  0  -0.312  -4.7687  -1.3367   0.7834
 PWV  C4   C   CR16  0  -0.215  -5.7376  -0.3585   0.7600
 PWV  C5   C   CR6   0  -0.046  -5.4396   0.9062   0.2472
 PWV  CL1  CL  CL    0  -0.123  -6.6736   2.1216   0.2282
 PWV  C6   C   CR16  0  -0.279  -4.1869   1.1953  -0.2396
 PWV  C7   C   CR66  0   0.047  -3.1941   0.2085  -0.2207
 PWV  C8   C   CR16  0  -0.212  -1.8702   0.4372  -0.7128
 PWV  C9   C   CR6   0  -0.063  -0.9205  -0.5216  -0.6967
 PWV  C10  C   CH1   0  -0.186   0.4471  -0.2691  -1.2805
 PWV  C11  C   CH3   0  -0.644   0.6458  -0.9860  -2.6177
 PWV  N2   N   NH1   0  -0.666   1.4823  -0.6010  -0.3247
 PWV  C12  C   CR6   0   0.240   2.6796   0.0042  -0.2754
 PWV  C13  C   CR16  0  -0.269   3.0621   1.1165  -0.9867
 PWV  C14  C   CR16  0  -0.312   4.3355   1.6680  -0.7839
 PWV  C15  C   CR6   0   0.301   5.2051   1.0976   0.0948
 PWV  C16  C   CSP   0   0.024   6.4863   1.6672   0.2914
 PWV  N3   N   NS    0  -0.249   7.5204   2.1641   0.4225
 PWV  N4   N   NR6   0  -0.565   4.8483  -0.0392   0.7998
 PWV  C17  C   CH3   0  -0.538   5.7687  -0.6868   1.7271
 PWV  C18  C   CR6   0   0.518   3.6273  -0.6281   0.6581
 PWV  O2   O   O     0  -0.500   3.3285  -1.6450   1.2788
 PWV  H1   H   HNR6  0   0.421  -2.7258  -2.9210   0.6823
 PWV  H2   H   HCR6  0   0.291  -5.0007  -2.3168   1.1794
 PWV  H3   H   HCR6  0   0.292  -6.7272  -0.5742   1.1384
 PWV  H4   H   HCR6  0   0.288  -3.9559   2.1756  -0.6360
 PWV  H5   H   HCR6  0   0.280  -1.6366   1.4179  -1.1122
 PWV  H6   H   HCH1  0   0.276   0.5035   0.8054  -1.4633
 PWV  H7   H   HCH3  0   0.238  -0.1134  -0.6732  -3.3344
 PWV  H8   H   HCH3  0   0.241   1.6235  -0.7409  -3.0345
 PWV  H9   H   HCH3  0   0.238   0.5864  -2.0665  -2.4987
 PWV  H10  H   HCR6  0   0.286   2.4021   1.5869  -1.7015
 PWV  H11  H   HCR6  0   0.297   4.6378   2.5517  -1.3261
 PWV  H13  H   HCH3  0   0.270   6.6960  -0.1274   1.7850
 PWV  H14  H   HCH3  0   0.269   5.3325  -0.7318   2.7226
 PWV  H15  H   HCH3  0   0.269   5.9940  -1.6970   1.3921
 PWV  H16  H   HNH1  0   0.398   1.4200  -1.5037   0.1254

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
 PWV  O1   C1   double    1.228  0.020  1.228
 PWV  N1   C1   single    1.367  0.020  1.367
 PWV  N1   C2   single    1.369  0.020  1.369
 PWV  C1   C9   single    1.461  0.020  1.461
 PWV  C3   C2   aromatic  1.397  0.020  1.397
 PWV  C3   C4   aromatic  1.377  0.020  1.377
 PWV  C2   C7   aromatic  1.400  0.020  1.400
 PWV  C4   C5   aromatic  1.397  0.020  1.397
 PWV  C9   C10  single    1.508  0.020  1.508
 PWV  C9   C8   double    1.350  0.020  1.350
 PWV  C11  C10  single    1.530  0.020  1.530
 PWV  C10  N2   single    1.448  0.020  1.448
 PWV  C7   C8   single    1.431  0.020  1.431
 PWV  C7   C6   aromatic  1.400  0.020  1.400
 PWV  C13  C14  single    1.402  0.020  1.402
 PWV  C13  C12  double    1.375  0.020  1.375
 PWV  C5   C6   aromatic  1.375  0.020  1.375
 PWV  C5   CL1  single    1.732  0.020  1.732
 PWV  C14  C15  double    1.362  0.020  1.362
 PWV  N2   C12  single    1.343  0.020  1.343
 PWV  C12  C18  single    1.473  0.020  1.473
 PWV  C15  C16  single    1.416  0.020  1.416
 PWV  C15  N4   single    1.384  0.020  1.384
 PWV  C16  N3   triple    1.155  0.020  1.155
 PWV  C18  N4   single    1.363  0.020  1.363
 PWV  C18  O2   double    1.228  0.020  1.228
 PWV  N4   C17  single    1.458  0.020  1.458
 PWV  N1   H1   single    0.860  0.020  1.020
 PWV  C3   H2   single    0.930  0.020  1.080
 PWV  C4   H3   single    0.930  0.020  1.080
 PWV  C6   H4   single    0.930  0.020  1.080
 PWV  C8   H5   single    0.930  0.020  1.080
 PWV  C10  H6   single    0.970  0.020  1.090
 PWV  C11  H7   single    0.970  0.020  1.090
 PWV  C11  H8   single    0.970  0.020  1.090
 PWV  C11  H9   single    0.970  0.020  1.090
 PWV  C13  H10  single    0.930  0.020  1.080
 PWV  C14  H11  single    0.930  0.020  1.080
 PWV  C17  H13  single    0.970  0.020  1.090
 PWV  C17  H14  single    0.970  0.020  1.090
 PWV  C17  H15  single    0.970  0.020  1.090
 PWV  N2   H16  single    0.890  0.020  1.040

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
 PWV  C9   C1   N1   115.45  3.000
 PWV  C9   C1   O1   123.86  3.000
 PWV  N1   C1   O1   120.69  3.000
 PWV  H1   N1   C2   117.99  3.000
 PWV  H1   N1   C1   116.08  3.000
 PWV  C2   N1   C1   125.93  3.000
 PWV  C7   C2   C3   120.14  3.000
 PWV  C7   C2   N1   118.57  3.000
 PWV  C3   C2   N1   121.29  3.000
 PWV  H2   C3   C4   119.91  3.000
 PWV  H2   C3   C2   120.28  3.000
 PWV  C4   C3   C2   119.81  3.000
 PWV  H3   C4   C5   120.29  3.000
 PWV  H3   C4   C3   119.76  3.000
 PWV  C5   C4   C3   119.95  3.000
 PWV  C6   C5   CL1  119.85  3.000
 PWV  CL1  C5   C4   119.17  3.000
 PWV  C6   C5   C4   120.99  3.000
 PWV  H4   C6   C7   119.47  3.000
 PWV  H4   C6   C5   120.97  3.000
 PWV  C7   C6   C5   119.55  3.000
 PWV  C8   C7   C6   122.61  3.000
 PWV  C6   C7   C2   119.56  3.000
 PWV  C8   C7   C2   117.83  3.000
 PWV  H5   C8   C9   119.69  3.000
 PWV  H5   C8   C7   118.07  3.000
 PWV  C9   C8   C7   122.24  3.000
 PWV  C10  C9   C8   120.96  3.000
 PWV  C8   C9   C1   119.97  3.000
 PWV  C10  C9   C1   119.03  3.000
 PWV  H6   C10  N2   107.42  3.000
 PWV  H6   C10  C11  107.95  3.000
 PWV  N2   C10  C11  112.13  3.000
 PWV  H6   C10  C9   106.05  3.000
 PWV  N2   C10  C9   110.76  3.000
 PWV  C11  C10  C9   112.18  3.000
 PWV  H9   C11  H8   108.29  3.000
 PWV  H9   C11  H7   108.58  3.000
 PWV  H8   C11  H7   107.98  3.000
 PWV  H9   C11  C10  111.25  3.000
 PWV  H8   C11  C10  110.18  3.000
 PWV  H7   C11  C10  110.47  3.000
 PWV  H16  N2   C12  116.18  3.000
 PWV  H16  N2   C10  117.06  3.000
 PWV  C12  N2   C10  123.96  3.000
 PWV  C18  C12  C13  119.76  3.000
 PWV  C18  C12  N2   113.80  3.000
 PWV  C13  C12  N2   126.44  3.000
 PWV  H10  C13  C14  118.61  3.000
 PWV  H10  C13  C12  121.64  3.000
 PWV  C14  C13  C12  119.74  3.000
 PWV  H11  C14  C15  119.21  3.000
 PWV  H11  C14  C13  120.23  3.000
 PWV  C15  C14  C13  120.56  3.000
 PWV  N4   C15  C16  119.53  3.000
 PWV  N4   C15  C14  120.53  3.000
 PWV  C16  C15  C14  119.94  3.000
 PWV  N3   C16  C15  180.00  3.000
 PWV  C18  N4   C17  116.08  3.000
 PWV  C17  N4   C15  121.72  3.000
 PWV  C18  N4   C15  122.19  3.000
 PWV  H15  C17  H14  109.05  3.000
 PWV  H15  C17  H13  108.56  3.000
 PWV  H14  C17  H13  108.39  3.000
 PWV  H15  C17  N4   110.32  3.000
 PWV  H14  C17  N4   110.31  3.000
 PWV  H13  C17  N4   110.15  3.000
 PWV  O2   C18  N4   121.54  3.000
 PWV  O2   C18  C12  121.28  3.000
 PWV  N4   C18  C12  117.18  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
 PWV  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 PWV  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 PWV  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 PWV  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 PWV  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 PWV  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 PWV  CONST_07  C9   C1   N1   C2     0.00   0.0  0
 PWV  CONST_08  C15  N4   C18  C12    0.00   0.0  0
 PWV  CONST_09  CL1  C5   C4   C3   180.00   0.0  0
 PWV  CONST_10  C7   C6   C5   CL1  180.00   0.0  0
 PWV  CONST_11  C2   N1   C1   O1   180.00   0.0  0
 PWV  CONST_12  C17  N4   C18  C12  180.00   0.0  0
 PWV  CONST_13  O2   C18  N4   C15  180.00   0.0  0
 PWV  CONST_14  H2   C3   C2   N1     0.00   0.0  0
 PWV  CONST_15  H3   C4   C3   C2   180.00   0.0  0
 PWV  CONST_16  H4   C6   C7   C2   180.00   0.0  0
 PWV  CONST_17  H1   N1   C1   C9   180.00   0.0  0
 PWV  CONST_18  O2   C18  N4   C17    0.00   0.0  0
 PWV  Var_01    C13  C12  N2   C10    8.41  30.0  2
 PWV  Var_02    H13  C17  N4   C15    2.23  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PWV  chir_01  C10  C9  C11  N2  positiv

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
 PWV  plan-1  N2   0.020
 PWV  plan-1  C12  0.020
 PWV  plan-1  C13  0.020
 PWV  plan-1  C14  0.020
 PWV  plan-1  C15  0.020
 PWV  plan-1  C16  0.020
 PWV  plan-1  N3   0.020
 PWV  plan-1  N4   0.020
 PWV  plan-1  C17  0.020
 PWV  plan-1  C18  0.020
 PWV  plan-1  O2   0.020
 PWV  plan-1  H10  0.020
 PWV  plan-1  H11  0.020
 PWV  plan-2  O1   0.020
 PWV  plan-2  C1   0.020
 PWV  plan-2  N1   0.020
 PWV  plan-2  C2   0.020
 PWV  plan-2  C3   0.020
 PWV  plan-2  C4   0.020
 PWV  plan-2  C5   0.020
 PWV  plan-2  CL1  0.020
 PWV  plan-2  C6   0.020
 PWV  plan-2  C7   0.020
 PWV  plan-2  C8   0.020
 PWV  plan-2  C9   0.020
 PWV  plan-2  C10  0.020
 PWV  plan-2  H1   0.020
 PWV  plan-2  H2   0.020
 PWV  plan-2  H3   0.020
 PWV  plan-2  H4   0.020
 PWV  plan-2  H5   0.020

