# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 11:53:02 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)C[C@@H]1N(C=Cc2ccccc12)C(C)=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
 45V  45V  2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide  ligand  37  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_45V
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
 45V  C4   C  CR16  0  -0.202  -0.2110  -0.0811   0.6805
 45V  C5   C  C     0   0.536   0.5202  -2.4388   0.6469
 45V  C6   C  CH3   0  -0.816   0.7878  -3.6624  -0.1919
 45V  N1   N  NR6   0  -0.494   0.0281  -1.3416  -0.0170
 45V  C7   C  CR16  0  -0.012  -0.4215  -1.4032  -1.3361
 45V  C8   C  CR16  0  -0.382  -1.4675  -0.6689  -1.7348
 45V  C9   C  CR66  0   0.135  -2.2255   0.1051  -0.7658
 45V  C10  C  CR16  0  -0.315  -3.5144   0.5733  -1.0206
 45V  C11  C  CR16  0  -0.255  -4.2255   1.2387  -0.0334
 45V  C12  C  CR16  0  -0.260  -3.6589   1.4368   1.2202
 45V  C13  C  CR16  0  -0.306  -2.3721   0.9793   1.4792
 45V  C14  C  CR66  0   0.105  -1.6507   0.3270   0.4920
 45V  O1   O  O     0  -0.466   0.7167  -2.4289   1.8460
 45V  C3   C  CH2   0  -0.588   0.6827   1.0333   0.1259
 45V  H1   H  HCR6  0   0.288   0.0026  -0.2413   1.7348
 45V  H2   H  HCH3  0   0.270   1.5149  -3.4568  -0.9789
 45V  H3   H  HCH3  0   0.276   1.1847  -4.4490   0.4441
 45V  H4   H  HCH3  0   0.272  -0.1194  -4.0293  -0.6726
 45V  H5   H  HCR6  0   0.292   0.1033  -2.0609  -2.0141
 45V  H6   H  HCR6  0   0.262  -1.7884  -0.7138  -2.7664
 45V  H7   H  HCR6  0   0.254  -3.9621   0.4047  -1.9929
 45V  H8   H  HCR6  0   0.257  -5.2246   1.5994  -0.2402
 45V  H9   H  HCR6  0   0.257  -4.2135   1.9537   1.9923
 45V  H10  H  HCR6  0   0.253  -1.9250   1.1447   2.4526
 45V  H11  H  HCH2  0   0.276   0.4440   1.1956  -0.9278
 45V  H12  H  HCH2  0   0.297   0.4138   1.9653   0.6332
 45V  C1   C  C     0   0.582   2.1678   0.7848   0.3094
 45V  N2   N  NT    0  -0.458   3.0019   1.6149  -0.3535
 45V  O2   O  O     0  -0.492   2.5722  -0.1096   1.0403
 45V  C2   C  CH3   0  -0.528   4.4341   1.4046  -0.3180
 45V  C15  C  CH3   0  -0.532   2.5486   2.6540  -1.2561
 45V  H13  H  HCH3  0   0.238   4.8042   1.0900  -1.2965
 45V  H14  H  HCH3  0   0.241   4.9418   2.3310  -0.0461
 45V  H15  H  HCH3  0   0.257   4.6897   0.6422   0.4100
 45V  H16  H  HCH3  0   0.260   1.6382   3.1314  -0.9032
 45V  H17  H  HCH3  0   0.256   3.3129   3.4270  -1.3131
 45V  H18  H  HCH3  0   0.242   2.3760   2.2767  -2.2672

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
 45V  C3   C4   single    1.532  0.020  1.532
 45V  C6   C5   single    1.508  0.020  1.508
 45V  O1   C5   double    1.215  0.020  1.215
 45V  C5   N1   single    1.374  0.020  1.374
 45V  C7   N1   single    1.395  0.020  1.395
 45V  C7   C8   double    1.339  0.020  1.339
 45V  N1   C4   single    1.460  0.020  1.460
 45V  C4   C14  single    1.508  0.020  1.508
 45V  C8   C9   single    1.454  0.020  1.454
 45V  C14  C9   aromatic  1.401  0.020  1.401
 45V  C14  C13  aromatic  1.386  0.020  1.386
 45V  C9   C10  aromatic  1.395  0.020  1.395
 45V  C13  C12  aromatic  1.390  0.020  1.390
 45V  C10  C11  aromatic  1.387  0.020  1.387
 45V  C12  C11  aromatic  1.390  0.020  1.390
 45V  C4   H1   single    0.970  0.020  1.090
 45V  C6   H2   single    0.970  0.020  1.090
 45V  C6   H3   single    0.970  0.020  1.090
 45V  C6   H4   single    0.970  0.020  1.090
 45V  C7   H5   single    0.930  0.020  1.080
 45V  C8   H6   single    0.930  0.020  1.080
 45V  C10  H7   single    0.930  0.020  1.080
 45V  C11  H8   single    0.930  0.020  1.080
 45V  C12  H9   single    0.930  0.020  1.080
 45V  C13  H10  single    0.930  0.020  1.080
 45V  C3   H11  single    0.970  0.020  1.090
 45V  C3   H12  single    0.970  0.020  1.090
 45V  C3   C1   single    1.517  0.020  1.517
 45V  C1   N2   single    1.351  0.020  1.351
 45V  C1   O2   double    1.224  0.020  1.224
 45V  N2   C2   single    1.448  0.020  1.448
 45V  N2   C15  single    1.449  0.020  1.449
 45V  C2   H13  single    0.970  0.020  1.090
 45V  C2   H14  single    0.970  0.020  1.090
 45V  C2   H15  single    0.970  0.020  1.090
 45V  C15  H16  single    0.970  0.020  1.090
 45V  C15  H17  single    0.970  0.020  1.090
 45V  C15  H18  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
 45V  H1   C4   C3   110.09  3.000
 45V  H1   C4   C14  110.40  3.000
 45V  C3   C4   C14  108.34  3.000
 45V  H1   C4   N1   107.68  3.000
 45V  C14  C4   N1   109.28  3.000
 45V  C3   C4   N1   111.06  3.000
 45V  O1   C5   N1   121.90  3.000
 45V  N1   C5   C6   116.30  3.000
 45V  O1   C5   C6   121.80  3.000
 45V  H4   C6   H3   108.57  3.000
 45V  H4   C6   H2   107.45  3.000
 45V  H3   C6   H2   108.37  3.000
 45V  H4   C6   C5   111.76  3.000
 45V  H3   C6   C5   109.07  3.000
 45V  H2   C6   C5   111.51  3.000
 45V  C7   N1   C5   122.50  3.000
 45V  C7   N1   C4   115.91  3.000
 45V  C5   N1   C4   121.15  3.000
 45V  H5   C7   C8   121.76  3.000
 45V  H5   C7   N1   117.63  3.000
 45V  C8   C7   N1   120.61  3.000
 45V  H6   C8   C9   120.22  3.000
 45V  H6   C8   C7   119.56  3.000
 45V  C9   C8   C7   120.07  3.000
 45V  C14  C9   C10  119.35  3.000
 45V  C10  C9   C8   122.61  3.000
 45V  C14  C9   C8   117.97  3.000
 45V  H7   C10  C11  120.11  3.000
 45V  H7   C10  C9   119.57  3.000
 45V  C11  C10  C9   120.32  3.000
 45V  H8   C11  C12  120.08  3.000
 45V  H8   C11  C10  119.82  3.000
 45V  C12  C11  C10  120.10  3.000
 45V  H9   C12  C13  119.91  3.000
 45V  H9   C12  C11  120.18  3.000
 45V  C13  C12  C11  119.90  3.000
 45V  H10  C13  C14  119.79  3.000
 45V  H10  C13  C12  119.93  3.000
 45V  C14  C13  C12  120.27  3.000
 45V  C13  C14  C9   120.04  3.000
 45V  C13  C14  C4   122.36  3.000
 45V  C9   C14  C4   117.46  3.000
 45V  C1   C3   H12  108.90  3.000
 45V  C1   C3   H11  110.78  3.000
 45V  H12  C3   H11  105.47  3.000
 45V  C1   C3   C4   114.08  3.000
 45V  H12  C3   C4   107.95  3.000
 45V  H11  C3   C4   109.26  3.000
 45V  O2   C1   N2   122.56  3.000
 45V  O2   C1   C3   121.03  3.000
 45V  N2   C1   C3   116.40  3.000
 45V  C15  N2   C2   115.39  3.000
 45V  C15  N2   C1   123.59  3.000
 45V  C2   N2   C1   120.63  3.000
 45V  H15  C2   H14  108.66  3.000
 45V  H15  C2   H13  108.60  3.000
 45V  H14  C2   H13  108.07  3.000
 45V  H15  C2   N2   110.59  3.000
 45V  H14  C2   N2   110.06  3.000
 45V  H13  C2   N2   110.79  3.000
 45V  H18  C15  H17  107.91  3.000
 45V  H18  C15  H16  108.65  3.000
 45V  H17  C15  H16  107.05  3.000
 45V  H18  C15  N2   112.21  3.000
 45V  H17  C15  N2   108.79  3.000
 45V  H16  C15  N2   112.01  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
 45V  CONST_01  C12  C13  C14  C9     0.00   0.0  0
 45V  CONST_02  C12  C11  C10  C9     0.00   0.0  0
 45V  CONST_03  C13  C14  C9   C10    0.00   0.0  0
 45V  CONST_04  C13  C12  C11  C10    0.00   0.0  0
 45V  CONST_05  C14  C9   C10  C11    0.00   0.0  0
 45V  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 45V  CONST_07  H10  C13  C14  C4     0.00   0.0  0
 45V  CONST_08  H7   C10  C9   C8     0.00   0.0  0
 45V  CONST_09  H8   C11  C10  C9   180.00   0.0  0
 45V  CONST_10  H9   C12  C11  C10  180.00   0.0  0
 45V  CONST_11  C6   C5   N1   C4   180.00   0.0  0
 45V  CONST_12  O1   C5   N1   C4     0.00   0.0  0
 45V  CONST_13  C7   N1   C5   C6     0.00   0.0  0
 45V  CONST_14  O1   C5   N1   C7   180.00   0.0  0
 45V  CONST_15  C2   N2   C1   C3   180.00   0.0  0
 45V  CONST_16  C15  N2   C1   C3     0.00   0.0  0
 45V  CONST_17  C2   N2   C1   O2     0.00   0.0  0
 45V  CONST_18  C15  N2   C1   O2   180.00   0.0  0
 45V  Var_01    C8   C7   N1   C4   -28.30  30.0  1
 45V  Var_02    C9   C8   C7   N1    -5.84  30.0  1
 45V  Var_03    C14  C9   C8   C7    15.60  30.0  1
 45V  Var_04    N2   C1   C3   C4   169.23  30.0  3
 45V  Var_05    H2   C6   C5   N1    59.53  30.0  3
 45V  Var_06    H13  C2   N2   C1   111.21  30.0  3
 45V  Var_07    H16  C15  N2   C1    37.34  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
 45V  chir_01  C4  C3  N1  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
 45V  plan-1  C4   0.020
 45V  plan-1  C5   0.020
 45V  plan-1  C6   0.020
 45V  plan-1  N1   0.020
 45V  plan-1  C7   0.020
 45V  plan-1  O1   0.020
 45V  plan-2  C4   0.020
 45V  plan-2  C8   0.020
 45V  plan-2  C9   0.020
 45V  plan-2  C10  0.020
 45V  plan-2  C11  0.020
 45V  plan-2  C12  0.020
 45V  plan-2  C13  0.020
 45V  plan-2  C14  0.020
 45V  plan-2  H7   0.020
 45V  plan-2  H8   0.020
 45V  plan-2  H9   0.020
 45V  plan-2  H10  0.020
 45V  plan-3  C3   0.020
 45V  plan-3  C1   0.020
 45V  plan-3  N2   0.020
 45V  plan-3  O2   0.020
 45V  plan-3  C2   0.020
 45V  plan-3  C15  0.020

