# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 21:47:26 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCN1CCc2ccccc2C1
#
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
 4WP  4WP  'methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate'  ligand  33  16  .  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_4WP
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
 4WP  CAJ  C  CH2   0  -0.294  -0.8037   1.9095  -0.2796
 4WP  CAH  C  CH2   0  -0.499  -2.1372   1.8764   0.4448
 4WP  CAN  C  CR6   0   0.071  -2.8426   0.5643   0.2481
 4WP  CAE  C  CR16  0  -0.299  -4.2073   0.4391   0.5073
 4WP  CAC  C  CR16  0  -0.260  -4.8608  -0.7695   0.3319
 4WP  CAD  C  CR16  0  -0.262  -4.1475  -1.8786  -0.1103
 4WP  CAF  C  CR16  0  -0.290  -2.7918  -1.7623  -0.3679
 4WP  CAO  C  CR6   0   0.044  -2.1292  -0.5484  -0.1916
 4WP  CAK  C  CH2   0  -0.315  -0.6594  -0.4583  -0.5091
 4WP  NAP  N  NT    0  -0.434  -0.0326   0.7236   0.0480
 4WP  CAI  C  CH2   0  -0.254   1.3498   0.8530  -0.3720
 4WP  CAG  C  CH2   0  -0.610   2.2398  -0.2183   0.2397
 4WP  CAM  C  C     0   0.607   3.6971   0.0028  -0.0612
 4WP  OAB  O  O     0  -0.453   4.1400   0.8918  -0.7451
 4WP  OAL  O  O2    0  -0.455   4.4566  -0.9162   0.5218
 4WP  CAA  C  CH3   0  -0.425   5.8668  -0.8363   0.3141
 4WP  H1   H  HCH2  0   0.200  -0.9661   2.0058  -1.3667
 4WP  H2   H  HCH2  0   0.243  -0.2442   2.7917   0.0357
 4WP  H3   H  HCH2  0   0.246  -1.9692   2.0444   1.5129
 4WP  H4   H  HCH2  0   0.245  -2.7663   2.6992   0.0978
 4WP  H5   H  HCR6  0   0.245  -4.7612   1.3070   0.8471
 4WP  H6   H  HCR6  0   0.251  -5.9211  -0.8489   0.5351
 4WP  H7   H  HCR6  0   0.251  -4.6463  -2.8291  -0.2504
 4WP  H8   H  HCR6  0   0.245  -2.2350  -2.6276  -0.7103
 4WP  H9   H  HCH2  0   0.253  -0.1678  -1.3517  -0.1178
 4WP  H10  H  HCH2  0   0.214  -0.5333  -0.4965  -1.6072
 4WP  H12  H  HCH2  0   0.203   1.4448   0.8361  -1.4699
 4WP  H13  H  HCH2  0   0.244   1.7042   1.8315  -0.0427
 4WP  H14  H  HCH2  0   0.280   2.1026  -0.2426   1.3246
 4WP  H15  H  HCH2  0   0.284   1.9790  -1.2178  -0.1186
 4WP  H16  H  HCH3  0   0.238   6.1210  -0.9477  -0.7397
 4WP  H17  H  HCH3  0   0.238   6.2734   0.1049   0.6833
 4WP  H18  H  HCH3  0   0.251   6.2981  -1.6594   0.8762

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
 4WP  CAD  CAC  aromatic  1.391  0.020  1.391
 4WP  CAD  CAF  aromatic  1.385  0.020  1.385
 4WP  CAC  CAE  aromatic  1.385  0.020  1.385
 4WP  CAF  CAO  aromatic  1.394  0.020  1.394
 4WP  CAE  CAN  aromatic  1.395  0.020  1.395
 4WP  CAO  CAN  aromatic  1.393  0.020  1.393
 4WP  CAO  CAK  single    1.506  0.020  1.506
 4WP  CAN  CAH  single    1.503  0.020  1.503
 4WP  CAK  NAP  single    1.449  0.020  1.449
 4WP  CAH  CAJ  single    1.518  0.020  1.518
 4WP  CAA  OAL  single    1.428  0.020  1.428
 4WP  CAJ  NAP  single    1.452  0.020  1.452
 4WP  NAP  CAI  single    1.451  0.020  1.451
 4WP  CAI  CAG  single    1.521  0.020  1.521
 4WP  OAL  CAM  single    1.327  0.020  1.327
 4WP  CAM  CAG  single    1.504  0.020  1.504
 4WP  CAM  OAB  double    1.206  0.020  1.206
 4WP  CAJ  H1   single    0.970  0.020  1.090
 4WP  CAJ  H2   single    0.970  0.020  1.090
 4WP  CAH  H3   single    0.970  0.020  1.090
 4WP  CAH  H4   single    0.970  0.020  1.090
 4WP  CAE  H5   single    0.930  0.020  1.080
 4WP  CAC  H6   single    0.930  0.020  1.080
 4WP  CAD  H7   single    0.930  0.020  1.080
 4WP  CAF  H8   single    0.930  0.020  1.080
 4WP  CAK  H9   single    0.970  0.020  1.090
 4WP  CAK  H10  single    0.970  0.020  1.090
 4WP  CAI  H12  single    0.970  0.020  1.090
 4WP  CAI  H13  single    0.970  0.020  1.090
 4WP  CAG  H14  single    0.970  0.020  1.090
 4WP  CAG  H15  single    0.970  0.020  1.090
 4WP  CAA  H16  single    0.970  0.020  1.090
 4WP  CAA  H17  single    0.970  0.020  1.090
 4WP  CAA  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
 4WP  H2   CAJ  H1   106.83  3.000
 4WP  H2   CAJ  NAP  108.83  3.000
 4WP  H1   CAJ  NAP  111.83  3.000
 4WP  H2   CAJ  CAH  109.28  3.000
 4WP  H1   CAJ  CAH  110.05  3.000
 4WP  NAP  CAJ  CAH  109.94  3.000
 4WP  H4   CAH  H3   106.43  3.000
 4WP  H4   CAH  CAN  110.23  3.000
 4WP  H3   CAH  CAN  109.51  3.000
 4WP  H4   CAH  CAJ  109.75  3.000
 4WP  H3   CAH  CAJ  109.12  3.000
 4WP  CAN  CAH  CAJ  111.66  3.000
 4WP  CAO  CAN  CAE  119.22  3.000
 4WP  CAO  CAN  CAH  119.89  3.000
 4WP  CAE  CAN  CAH  120.89  3.000
 4WP  H5   CAE  CAC  119.81  3.000
 4WP  H5   CAE  CAN  119.09  3.000
 4WP  CAC  CAE  CAN  121.10  3.000
 4WP  H6   CAC  CAD  120.23  3.000
 4WP  H6   CAC  CAE  120.16  3.000
 4WP  CAD  CAC  CAE  119.61  3.000
 4WP  H7   CAD  CAF  120.05  3.000
 4WP  H7   CAD  CAC  120.33  3.000
 4WP  CAF  CAD  CAC  119.62  3.000
 4WP  H8   CAF  CAO  119.38  3.000
 4WP  H8   CAF  CAD  119.63  3.000
 4WP  CAO  CAF  CAD  120.99  3.000
 4WP  CAK  CAO  CAF  119.29  3.000
 4WP  CAK  CAO  CAN  121.23  3.000
 4WP  CAF  CAO  CAN  119.47  3.000
 4WP  H10  CAK  H9   106.03  3.000
 4WP  H10  CAK  NAP  111.14  3.000
 4WP  H9   CAK  NAP  109.55  3.000
 4WP  H10  CAK  CAO  108.57  3.000
 4WP  H9   CAK  CAO  108.35  3.000
 4WP  NAP  CAK  CAO  112.94  3.000
 4WP  CAI  NAP  CAK  111.94  3.000
 4WP  CAI  NAP  CAJ  111.58  3.000
 4WP  CAK  NAP  CAJ  110.47  3.000
 4WP  H13  CAI  H12  106.64  3.000
 4WP  H13  CAI  CAG  108.66  3.000
 4WP  H12  CAI  CAG  109.84  3.000
 4WP  H13  CAI  NAP  107.58  3.000
 4WP  H12  CAI  NAP  111.67  3.000
 4WP  CAG  CAI  NAP  112.23  3.000
 4WP  H15  CAG  H14  105.96  3.000
 4WP  H15  CAG  CAM  107.45  3.000
 4WP  H14  CAG  CAM  108.85  3.000
 4WP  H15  CAG  CAI  111.87  3.000
 4WP  H14  CAG  CAI  109.94  3.000
 4WP  CAM  CAG  CAI  112.51  3.000
 4WP  OAL  CAM  OAB  123.33  3.000
 4WP  OAB  CAM  CAG  125.28  3.000
 4WP  OAL  CAM  CAG  111.39  3.000
 4WP  CAA  OAL  CAM  117.56  3.000
 4WP  H18  CAA  H17  109.33  3.000
 4WP  H18  CAA  H16  109.30  3.000
 4WP  H17  CAA  H16  109.20  3.000
 4WP  H18  CAA  OAL  105.94  3.000
 4WP  H17  CAA  OAL  111.57  3.000
 4WP  H16  CAA  OAL  111.43  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
 4WP  CONST_01  CAD  CAC  CAE  CAN     0.00   0.0  0
 4WP  CONST_02  CAD  CAF  CAO  CAN     0.00   0.0  0
 4WP  CONST_03  CAF  CAD  CAC  CAE     0.00   0.0  0
 4WP  CONST_04  CAF  CAO  CAN  CAE     0.00   0.0  0
 4WP  CONST_05  CAO  CAF  CAD  CAC     0.00   0.0  0
 4WP  CONST_06  CAO  CAN  CAE  CAC     0.00   0.0  0
 4WP  CONST_07  H5   CAE  CAN  CAH     0.00   0.0  0
 4WP  CONST_08  H6   CAC  CAE  CAN   180.00   0.0  0
 4WP  CONST_09  H8   CAF  CAO  CAN   180.00   0.0  0
 4WP  CONST_10  H7   CAD  CAC  CAE   180.00   0.0  0
 4WP  Var_01    CAE  CAN  CAH  CAJ  -162.53  30.0  1
 4WP  Var_02    CAO  CAK  NAP  CAJ   -49.70  30.0  1
 4WP  Var_03    CAK  NAP  CAJ  CAH    67.75  30.0  1
 4WP  Var_04    NAP  CAK  CAO  CAN    16.93  30.0  1
 4WP  Var_05    NAP  CAJ  CAH  CAN   -50.12  30.0  1
 4WP  Var_06    CAG  CAI  NAP  CAJ   166.64  30.0  3
 4WP  Var_07    CAM  CAG  CAI  NAP  -173.33  30.0  3
 4WP  Var_08    OAL  CAM  CAG  CAI   177.77  30.0  1
 4WP  Var_09    H16  CAA  OAL  CAM   -61.83  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
 4WP  plan-1  CAG  0.020
 4WP  plan-1  CAM  0.020
 4WP  plan-1  OAB  0.020
 4WP  plan-1  OAL  0.020
 4WP  plan-2  CAH  0.020
 4WP  plan-2  CAN  0.020
 4WP  plan-2  CAE  0.020
 4WP  plan-2  CAC  0.020
 4WP  plan-2  CAD  0.020
 4WP  plan-2  CAF  0.020
 4WP  plan-2  CAO  0.020
 4WP  plan-2  CAK  0.020
 4WP  plan-2  H5   0.020
 4WP  plan-2  H6   0.020
 4WP  plan-2  H7   0.020
 4WP  plan-2  H8   0.020

