# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:43:30 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1OC
#
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
 PVV  PVV  2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide  ligand  45  24  .  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_PVV
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
 PVV  C4   C  CR6   0   0.030   2.3427   1.1746   0.3923
 PVV  C5   C  CR16  0  -0.435   3.6803   0.9377   0.7355
 PVV  C6   C  CH2   0  -0.516   1.7036   2.4780   0.7943
 PVV  N1   N  NH1   0  -0.689  -2.8423  -0.4250   0.6514
 PVV  C7   C  CH2   0  -0.327   0.4648   2.7552  -0.0420
 PVV  C8   C  CT    0   0.015   0.1924   0.4357  -0.7444
 PVV  N2   N  N     0  -0.423  -4.8145  -0.0908   1.8436
 PVV  C9   C  CH2   0  -0.603  -0.6515  -0.7888  -0.3193
 PVV  C10  C  C     0   0.576  -2.1324  -0.5735  -0.5026
 PVV  C11  C  CR5   0   0.296  -4.1993  -0.2184   0.7120
 PVV  C12  C  CR15  0  -0.515  -6.5544   0.1256   0.3482
 PVV  C13  C  CR15  0  -0.023  -6.1522   0.1041   1.6402
 PVV  C14  C  CH3   0  -0.631   0.1593   0.6191  -2.2663
 PVV  C15  C  CH3   0  -0.437   3.6569  -3.3275  -1.4005
 PVV  N    N  NH1   0  -0.594  -0.4131   1.5992  -0.1006
 PVV  C    C  CR6   0   0.308   4.3275  -0.2275   0.3762
 PVV  O    O  O     0  -0.453  -2.6936  -0.5463  -1.5825
 PVV  C1   C  CR6   0   0.316   3.6225  -1.2014  -0.3611
 PVV  C16  C  CH3   0  -0.437   6.3609   0.4167   1.3997
 PVV  C2   C  CR16  0  -0.450   2.3044  -0.9655  -0.6972
 PVV  C3   C  CR6   0   0.151   1.6435   0.2113  -0.3183
 PVV  O1   O  O2    0  -0.467   4.3204  -2.3094  -0.6817
 PVV  O2   O  O2    0  -0.466   5.6079  -0.5275   0.6673
 PVV  S    S  S2    0   0.226  -5.2018  -0.1112  -0.6940
 PVV  H1   H  HCR6  0   0.273   4.2060   1.7025   1.2938
 PVV  H2   H  HCH2  0   0.242   1.4240   2.4443   1.8533
 PVV  H3   H  HCH2  0   0.243   2.4244   3.2935   0.6960
 PVV  H4   H  HNH1  0   0.427  -2.3742  -0.4874   1.5443
 PVV  H5   H  HCH2  0   0.244  -0.0937   3.5968   0.3711
 PVV  H6   H  HCH2  0   0.235   0.7501   3.0394  -1.0571
 PVV  H7   H  HCH2  0   0.290  -0.3714  -1.6638  -0.9073
 PVV  H8   H  HCH2  0   0.281  -0.4297  -1.0281   0.7235
 PVV  H9   H  HCR5  0   0.302  -7.5497   0.2632  -0.0429
 PVV  H10  H  HCR5  0   0.272  -6.8040   0.2282   2.4931
 PVV  H11  H  HCH3  0   0.242  -0.8460   0.8417  -2.6181
 PVV  H12  H  HCH3  0   0.233   0.8164   1.4326  -2.5745
 PVV  H13  H  HCH3  0   0.228   0.5065  -0.2827  -2.7715
 PVV  H14  H  HCH3  0   0.260   4.3792  -4.1273  -1.5442
 PVV  H15  H  HCH3  0   0.226   2.7992  -3.7230  -0.8498
 PVV  H16  H  HCH3  0   0.226   3.3154  -2.9830  -2.3807
 PVV  H17  H  HNH1  0   0.343  -0.6605   1.3617   0.8546
 PVV  H19  H  HCH3  0   0.227   6.4625   1.3642   0.8634
 PVV  H20  H  HCH3  0   0.227   5.9240   0.6158   2.3818
 PVV  H21  H  HCH3  0   0.259   7.3490  -0.0155   1.5378
 PVV  H22  H  HCR6  0   0.270   1.7641  -1.7053  -1.2734

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
 PVV  C16  O2   single    1.412  0.020  1.412
 PVV  O2   C    single    1.347  0.020  1.347
 PVV  C5   C    aromatic  1.380  0.020  1.380
 PVV  C5   C4   aromatic  1.401  0.020  1.401
 PVV  C    C1   aromatic  1.410  0.020  1.410
 PVV  C6   C4   single    1.506  0.020  1.506
 PVV  C6   C7   single    1.520  0.020  1.520
 PVV  C4   C3   aromatic  1.386  0.020  1.386
 PVV  C13  N2   aromatic  1.367  0.020  1.367
 PVV  C13  C12  aromatic  1.353  0.020  1.353
 PVV  N2   C11  aromatic  1.294  0.020  1.294
 PVV  C7   N    single    1.453  0.020  1.453
 PVV  C1   O1   single    1.348  0.020  1.348
 PVV  C1   C2   aromatic  1.381  0.020  1.381
 PVV  C12  S    aromatic  1.724  0.020  1.724
 PVV  O1   C15  single    1.412  0.020  1.412
 PVV  C11  N1   single    1.374  0.020  1.374
 PVV  C11  S    aromatic  1.730  0.020  1.730
 PVV  C3   C2   aromatic  1.402  0.020  1.402
 PVV  C3   C8   single    1.529  0.020  1.529
 PVV  N1   C10  single    1.363  0.020  1.363
 PVV  N    C8   single    1.461  0.020  1.461
 PVV  C8   C9   single    1.547  0.020  1.547
 PVV  C8   C14  single    1.533  0.020  1.533
 PVV  C9   C10  single    1.508  0.020  1.508
 PVV  C10  O    double    1.217  0.020  1.217
 PVV  C5   H1   single    0.930  0.020  1.080
 PVV  C6   H2   single    0.970  0.020  1.090
 PVV  C6   H3   single    0.970  0.020  1.090
 PVV  N1   H4   single    0.860  0.020  1.020
 PVV  C7   H5   single    0.970  0.020  1.090
 PVV  C7   H6   single    0.970  0.020  1.090
 PVV  C9   H7   single    0.970  0.020  1.090
 PVV  C9   H8   single    0.970  0.020  1.090
 PVV  C12  H9   single    0.930  0.020  1.080
 PVV  C13  H10  single    0.930  0.020  1.080
 PVV  C14  H11  single    0.970  0.020  1.090
 PVV  C14  H12  single    0.970  0.020  1.090
 PVV  C14  H13  single    0.970  0.020  1.090
 PVV  C15  H14  single    0.970  0.020  1.090
 PVV  C15  H15  single    0.970  0.020  1.090
 PVV  C15  H16  single    0.970  0.020  1.090
 PVV  N    H17  single    0.890  0.020  1.040
 PVV  C16  H19  single    0.970  0.020  1.090
 PVV  C16  H20  single    0.970  0.020  1.090
 PVV  C16  H21  single    0.970  0.020  1.090
 PVV  C2   H22  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
 PVV  C3   C4   C6   121.61  3.000
 PVV  C3   C4   C5   119.31  3.000
 PVV  C6   C4   C5   119.08  3.000
 PVV  H1   C5   C    120.17  3.000
 PVV  H1   C5   C4   118.05  3.000
 PVV  C    C5   C4   121.78  3.000
 PVV  H3   C6   H2   106.15  3.000
 PVV  H3   C6   C7   110.60  3.000
 PVV  H2   C6   C7   109.23  3.000
 PVV  H3   C6   C4   109.99  3.000
 PVV  H2   C6   C4   109.85  3.000
 PVV  C7   C6   C4   110.90  3.000
 PVV  H4   N1   C11  115.34  3.000
 PVV  H4   N1   C10  120.02  3.000
 PVV  C11  N1   C10  124.62  3.000
 PVV  H6   C7   H5   106.55  3.000
 PVV  H6   C7   N    109.11  3.000
 PVV  H5   C7   N    108.65  3.000
 PVV  H6   C7   C6   110.24  3.000
 PVV  H5   C7   C6   110.45  3.000
 PVV  N    C7   C6   111.69  3.000
 PVV  C3   C8   N    112.79  3.000
 PVV  N    C8   C14  109.46  3.000
 PVV  C3   C8   C14  108.34  3.000
 PVV  C14  C8   C9   110.84  3.000
 PVV  N    C8   C9   106.45  3.000
 PVV  C3   C8   C9   108.97  3.000
 PVV  C13  N2   C11  110.43  3.000
 PVV  H8   C9   H7   106.66  3.000
 PVV  H8   C9   C10  110.29  3.000
 PVV  H7   C9   C10  107.53  3.000
 PVV  H8   C9   C8   108.96  3.000
 PVV  H7   C9   C8   110.29  3.000
 PVV  C10  C9   C8   112.92  3.000
 PVV  O    C10  C9   124.32  3.000
 PVV  O    C10  N1   120.56  3.000
 PVV  C9   C10  N1   115.10  3.000
 PVV  S    C11  N2   115.40  3.000
 PVV  S    C11  N1   123.07  3.000
 PVV  N2   C11  N1   121.52  3.000
 PVV  H9   C12  S    121.50  3.000
 PVV  H9   C12  C13  128.51  3.000
 PVV  S    C12  C13  109.99  3.000
 PVV  H10  C13  C12  124.92  3.000
 PVV  H10  C13  N2   119.29  3.000
 PVV  C12  C13  N2   115.79  3.000
 PVV  H13  C14  H12  107.11  3.000
 PVV  H13  C14  H11  108.28  3.000
 PVV  H12  C14  H11  108.23  3.000
 PVV  H13  C14  C8   110.74  3.000
 PVV  H12  C14  C8   110.91  3.000
 PVV  H11  C14  C8   111.43  3.000
 PVV  H16  C15  H15  108.69  3.000
 PVV  H16  C15  H14  108.70  3.000
 PVV  H15  C15  H14  108.76  3.000
 PVV  H16  C15  O1   112.08  3.000
 PVV  H15  C15  O1   111.91  3.000
 PVV  H14  C15  O1   106.59  3.000
 PVV  H17  N    C8   109.23  3.000
 PVV  H17  N    C7   107.19  3.000
 PVV  C8   N    C7   113.64  3.000
 PVV  O2   C    C1   115.74  3.000
 PVV  C1   C    C5   118.98  3.000
 PVV  O2   C    C5   125.27  3.000
 PVV  O1   C1   C2   125.22  3.000
 PVV  C2   C1   C    119.11  3.000
 PVV  O1   C1   C    115.67  3.000
 PVV  H21  C16  H20  108.75  3.000
 PVV  H21  C16  H19  108.81  3.000
 PVV  H20  C16  H19  108.66  3.000
 PVV  H21  C16  O2   106.54  3.000
 PVV  H20  C16  O2   111.99  3.000
 PVV  H19  C16  O2   111.99  3.000
 PVV  H22  C2   C3   118.84  3.000
 PVV  H22  C2   C1   119.31  3.000
 PVV  C3   C2   C1   121.85  3.000
 PVV  C2   C3   C8   119.69  3.000
 PVV  C8   C3   C4   121.31  3.000
 PVV  C2   C3   C4   118.95  3.000
 PVV  C1   O1   C15  118.06  3.000
 PVV  C16  O2   C    118.03  3.000
 PVV  C12  S    C11   88.39  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
 PVV  CONST_01  C1   C    C5   C4      0.00   0.0  0
 PVV  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 PVV  CONST_03  C2   C1   C    C5      0.00   0.0  0
 PVV  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 PVV  CONST_05  S    C12  C13  N2      0.00   0.0  0
 PVV  CONST_06  C12  S    C11  N2      0.00   0.0  0
 PVV  CONST_07  C12  C13  N2   C11     0.00   0.0  0
 PVV  CONST_08  C13  C12  S    C11     0.00   0.0  0
 PVV  CONST_09  S    C11  N2   C13     0.00   0.0  0
 PVV  CONST_10  C3   C4   C5   C       0.00   0.0  0
 PVV  CONST_11  C3   C2   C1   C       0.00   0.0  0
 PVV  CONST_12  O2   C    C5   C4    180.00   0.0  0
 PVV  CONST_13  O1   C1   C    C5    180.00   0.0  0
 PVV  CONST_14  C13  N2   C11  N1    180.00   0.0  0
 PVV  CONST_15  C12  S    C11  N1    180.00   0.0  0
 PVV  CONST_16  O2   C    C1   C2    180.00   0.0  0
 PVV  CONST_17  O1   C1   C2   C3    180.00   0.0  0
 PVV  CONST_18  H22  C2   C3   C4    180.00   0.0  0
 PVV  CONST_19  H1   C5   C4   C6      0.00   0.0  0
 PVV  CONST_20  H9   C12  C13  N2    180.00   0.0  0
 PVV  CONST_21  H10  C13  N2   C11   180.00   0.0  0
 PVV  CONST_22  C10  N1   C11  N2    180.00   0.0  0
 PVV  CONST_23  S    C11  N1   C10     0.00   0.0  0
 PVV  CONST_24  H4   N1   C11  N2      0.00   0.0  0
 PVV  CONST_25  C11  N1   C10  C9    180.00   0.0  0
 PVV  CONST_26  O    C10  N1   C11     0.00   0.0  0
 PVV  Var_01    N    C7   C6   C4     48.54  30.0  1
 PVV  Var_02    C7   C6   C4   C5    160.62  30.0  1
 PVV  Var_03    C8   N    C7   C6    -62.83  30.0  1
 PVV  Var_04    C    C1   O1   C15   178.96  30.0  2
 PVV  Var_05    C8   C9   C10  N1   -108.55  30.0  2
 PVV  Var_06    H19  C16  O2   C     -61.81  30.0  3
 PVV  Var_07    H14  C15  O1   C1   -179.21  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
 PVV  chir_01  C8  N  C3  C14  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
 PVV  plan-1  N1   0.020
 PVV  plan-1  N2   0.020
 PVV  plan-1  C11  0.020
 PVV  plan-1  C12  0.020
 PVV  plan-1  C13  0.020
 PVV  plan-1  S    0.020
 PVV  plan-1  H9   0.020
 PVV  plan-1  H10  0.020
 PVV  plan-2  C4   0.020
 PVV  plan-2  C5   0.020
 PVV  plan-2  C6   0.020
 PVV  plan-2  C8   0.020
 PVV  plan-2  C    0.020
 PVV  plan-2  C1   0.020
 PVV  plan-2  C2   0.020
 PVV  plan-2  C3   0.020
 PVV  plan-2  O1   0.020
 PVV  plan-2  O2   0.020
 PVV  plan-2  H1   0.020
 PVV  plan-2  H22  0.020
 PVV  plan-3  N1   0.020
 PVV  plan-3  C9   0.020
 PVV  plan-3  C10  0.020
 PVV  plan-3  C11  0.020
 PVV  plan-3  O    0.020
 PVV  plan-3  H4   0.020

