# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:24:22 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCN1CCc2cccc(N)c2C1
#
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
 4WO  4WO  'methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate'  ligand  35  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4WO
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
 4WO  CAJ  C  CH2   0  -0.307  -0.0886   1.3089  -0.8093
 4WO  CAH  C  CH2   0  -0.497  -1.2812   2.0095  -0.1885
 4WO  CAO  C  CR6   0   0.066  -2.4482   1.0751  -0.0231
 4WO  CAF  C  CR16  0  -0.340  -3.7356   1.5873   0.1317
 4WO  CAD  C  CR16  0  -0.254  -4.8105   0.7245   0.2654
 4WO  CAE  C  CR16  0  -0.344  -4.6146  -0.6471   0.2387
 4WO  CAN  C  CR6   0   0.268  -3.3327  -1.1770   0.0754
 4WO  NAB  N  NH2   0  -0.863  -3.1584  -2.5458  -0.0314
 4WO  CAP  C  CR6   0  -0.014  -2.2364  -0.3009  -0.0408
 4WO  CAK  C  CH2   0  -0.305  -0.8576  -0.8753  -0.2319
 4WO  NAQ  N  NT    0  -0.435   0.1967   0.1015  -0.0582
 4WO  CAI  C  CH2   0  -0.256   1.4918  -0.4743  -0.3686
 4WO  CAG  C  CH2   0  -0.600   2.6184   0.2931   0.3070
 4WO  CAM  C  C     0   0.605   3.9746  -0.2908   0.0226
 4WO  OAC  O  O     0  -0.454   4.1754  -1.3365  -0.5440
 4WO  OAL  O  O2    0  -0.456   4.9456   0.4843   0.4889
 4WO  CAA  C  CH3   0  -0.425   6.2897   0.0336   0.3212
 4WO  H1   H  HCH2  0   0.203  -0.2823   1.0901  -1.8734
 4WO  H2   H  HCH2  0   0.244   0.7752   1.9737  -0.7790
 4WO  H3   H  HCH2  0   0.244  -0.9888   2.4145   0.7851
 4WO  H4   H  HCH2  0   0.243  -1.5757   2.8644  -0.8017
 4WO  H5   H  HCR6  0   0.235  -3.8875   2.6600   0.1391
 4WO  H6   H  HCR6  0   0.245  -5.8122   1.1173   0.3885
 4WO  H7   H  HCR6  0   0.250  -5.4592  -1.3191   0.3387
 4WO  H8   H  HNH2  0   0.378  -3.9316  -3.0958   0.3091
 4WO  H9   H  HNH2  0   0.379  -2.2843  -2.9175   0.3055
 4WO  H10  H  HCH2  0   0.239  -0.6823  -1.6753   0.4960
 4WO  H11  H  HCH2  0   0.213  -0.8126  -1.3573  -1.2268
 4WO  H13  H  HCH2  0   0.243   1.5018  -1.5039  -0.0051
 4WO  H14  H  HCH2  0   0.209   1.6618  -0.5298  -1.4552
 4WO  H15  H  HCH2  0   0.276   2.6253   1.3453   0.0130
 4WO  H16  H  HCH2  0   0.283   2.4668   0.2888   1.3907
 4WO  H17  H  HCH3  0   0.251   6.9196   0.8045   0.7552
 4WO  H18  H  HCH3  0   0.238   6.4629  -0.9083   0.8417
 4WO  H19  H  HCH3  0   0.238   6.5427  -0.0864  -0.7321

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
 4WO  CAE  CAD  aromatic  1.386  0.020  1.386
 4WO  CAE  CAN  aromatic  1.397  0.020  1.397
 4WO  CAD  CAF  aromatic  1.385  0.020  1.385
 4WO  NAB  CAN  single    1.384  0.020  1.384
 4WO  CAN  CAP  aromatic  1.408  0.020  1.408
 4WO  CAF  CAO  aromatic  1.394  0.020  1.394
 4WO  CAP  CAO  aromatic  1.392  0.020  1.392
 4WO  CAP  CAK  single    1.506  0.020  1.506
 4WO  CAO  CAH  single    1.504  0.020  1.504
 4WO  CAK  NAQ  single    1.448  0.020  1.448
 4WO  CAH  CAJ  single    1.516  0.020  1.516
 4WO  OAC  CAM  double    1.206  0.020  1.206
 4WO  CAJ  NAQ  single    1.450  0.020  1.450
 4WO  CAA  OAL  single    1.428  0.020  1.428
 4WO  NAQ  CAI  single    1.451  0.020  1.451
 4WO  CAM  OAL  single    1.327  0.020  1.327
 4WO  CAM  CAG  single    1.504  0.020  1.504
 4WO  CAI  CAG  single    1.521  0.020  1.521
 4WO  CAJ  H1   single    0.970  0.020  1.090
 4WO  CAJ  H2   single    0.970  0.020  1.090
 4WO  CAH  H3   single    0.970  0.020  1.090
 4WO  CAH  H4   single    0.970  0.020  1.090
 4WO  CAF  H5   single    0.930  0.020  1.080
 4WO  CAD  H6   single    0.930  0.020  1.080
 4WO  CAE  H7   single    0.930  0.020  1.080
 4WO  NAB  H8   single    0.890  0.020  1.040
 4WO  NAB  H9   single    0.890  0.020  1.040
 4WO  CAK  H10  single    0.970  0.020  1.090
 4WO  CAK  H11  single    0.970  0.020  1.090
 4WO  CAI  H13  single    0.970  0.020  1.090
 4WO  CAI  H14  single    0.970  0.020  1.090
 4WO  CAG  H15  single    0.970  0.020  1.090
 4WO  CAG  H16  single    0.970  0.020  1.090
 4WO  CAA  H17  single    0.970  0.020  1.090
 4WO  CAA  H18  single    0.970  0.020  1.090
 4WO  CAA  H19  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
 4WO  H2   CAJ  H1   106.66  3.000
 4WO  H2   CAJ  NAQ  109.72  3.000
 4WO  H1   CAJ  NAQ  111.65  3.000
 4WO  H2   CAJ  CAH  109.27  3.000
 4WO  H1   CAJ  CAH  110.39  3.000
 4WO  NAQ  CAJ  CAH  109.11  3.000
 4WO  H4   CAH  H3   106.37  3.000
 4WO  H4   CAH  CAO  109.80  3.000
 4WO  H3   CAH  CAO  109.84  3.000
 4WO  H4   CAH  CAJ  110.11  3.000
 4WO  H3   CAH  CAJ  108.97  3.000
 4WO  CAO  CAH  CAJ  111.61  3.000
 4WO  CAP  CAO  CAF  120.33  3.000
 4WO  CAP  CAO  CAH  119.64  3.000
 4WO  CAF  CAO  CAH  120.02  3.000
 4WO  H5   CAF  CAD  120.49  3.000
 4WO  H5   CAF  CAO  119.61  3.000
 4WO  CAD  CAF  CAO  119.91  3.000
 4WO  H6   CAD  CAE  119.46  3.000
 4WO  H6   CAD  CAF  120.20  3.000
 4WO  CAE  CAD  CAF  120.34  3.000
 4WO  H7   CAE  CAN  119.38  3.000
 4WO  H7   CAE  CAD  120.12  3.000
 4WO  CAN  CAE  CAD  120.50  3.000
 4WO  CAP  CAN  NAB  120.73  3.000
 4WO  CAP  CAN  CAE  119.21  3.000
 4WO  NAB  CAN  CAE  119.99  3.000
 4WO  H9   NAB  H8   110.55  3.000
 4WO  H9   NAB  CAN  116.63  3.000
 4WO  H8   NAB  CAN  114.64  3.000
 4WO  CAK  CAP  CAN  119.08  3.000
 4WO  CAK  CAP  CAO  121.19  3.000
 4WO  CAN  CAP  CAO  119.70  3.000
 4WO  H11  CAK  H10  105.83  3.000
 4WO  H11  CAK  NAQ  111.85  3.000
 4WO  H10  CAK  NAQ  107.24  3.000
 4WO  H11  CAK  CAP  108.52  3.000
 4WO  H10  CAK  CAP  109.92  3.000
 4WO  NAQ  CAK  CAP  113.21  3.000
 4WO  CAI  NAQ  CAK  110.89  3.000
 4WO  CAI  NAQ  CAJ  113.28  3.000
 4WO  CAK  NAQ  CAJ  110.88  3.000
 4WO  H14  CAI  H13  106.24  3.000
 4WO  H14  CAI  CAG  110.45  3.000
 4WO  H13  CAI  CAG  108.73  3.000
 4WO  H14  CAI  NAQ  111.64  3.000
 4WO  H13  CAI  NAQ  108.13  3.000
 4WO  CAG  CAI  NAQ  111.46  3.000
 4WO  H16  CAG  H15  105.73  3.000
 4WO  H16  CAG  CAM  108.10  3.000
 4WO  H15  CAG  CAM  108.50  3.000
 4WO  H16  CAG  CAI  109.59  3.000
 4WO  H15  CAG  CAI  111.77  3.000
 4WO  CAM  CAG  CAI  112.83  3.000
 4WO  OAL  CAM  OAC  123.34  3.000
 4WO  OAL  CAM  CAG  111.51  3.000
 4WO  OAC  CAM  CAG  125.14  3.000
 4WO  CAA  OAL  CAM  117.60  3.000
 4WO  H19  CAA  H18  109.24  3.000
 4WO  H19  CAA  H17  109.25  3.000
 4WO  H18  CAA  H17  109.30  3.000
 4WO  H19  CAA  OAL  111.52  3.000
 4WO  H18  CAA  OAL  111.49  3.000
 4WO  H17  CAA  OAL  105.96  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
 4WO  CONST_01  CAE  CAD  CAF  CAO     0.00   0.0  0
 4WO  CONST_02  CAE  CAN  CAP  CAO     0.00   0.0  0
 4WO  CONST_03  CAN  CAE  CAD  CAF     0.00   0.0  0
 4WO  CONST_04  CAN  CAP  CAO  CAF     0.00   0.0  0
 4WO  CONST_05  CAP  CAN  CAE  CAD     0.00   0.0  0
 4WO  CONST_06  CAP  CAO  CAF  CAD     0.00   0.0  0
 4WO  CONST_07  NAB  CAN  CAP  CAO   180.00   0.0  0
 4WO  CONST_08  NAB  CAN  CAE  CAD   180.00   0.0  0
 4WO  CONST_09  CAK  CAP  CAN  NAB     0.00   0.0  0
 4WO  CONST_10  H5   CAF  CAO  CAH     0.00   0.0  0
 4WO  CONST_11  H6   CAD  CAF  CAO   180.00   0.0  0
 4WO  CONST_12  H7   CAE  CAD  CAF   180.00   0.0  0
 4WO  Var_01    CAF  CAO  CAH  CAJ  -160.20  30.0  1
 4WO  Var_02    CAP  CAK  NAQ  CAJ   -48.20  30.0  1
 4WO  Var_03    CAK  NAQ  CAJ  CAH    68.15  30.0  1
 4WO  Var_04    NAQ  CAK  CAP  CAO    14.33  30.0  1
 4WO  Var_05    NAQ  CAJ  CAH  CAO   -51.89  30.0  1
 4WO  Var_06    CAG  CAI  NAQ  CAJ    77.24  30.0  3
 4WO  Var_07    CAM  CAG  CAI  NAQ   179.13  30.0  3
 4WO  Var_08    OAC  CAM  CAG  CAI    -8.17  30.0  1
 4WO  Var_09    H17  CAA  OAL  CAM   179.44  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
 4WO  plan-1  CAH  0.020
 4WO  plan-1  CAO  0.020
 4WO  plan-1  CAF  0.020
 4WO  plan-1  CAD  0.020
 4WO  plan-1  CAE  0.020
 4WO  plan-1  CAN  0.020
 4WO  plan-1  NAB  0.020
 4WO  plan-1  CAP  0.020
 4WO  plan-1  CAK  0.020
 4WO  plan-1  H5   0.020
 4WO  plan-1  H6   0.020
 4WO  plan-1  H7   0.020
 4WO  plan-2  CAN  0.020
 4WO  plan-2  NAB  0.020
 4WO  plan-2  H8   0.020
 4WO  plan-2  H9   0.020
 4WO  plan-3  CAG  0.020
 4WO  plan-3  CAM  0.020
 4WO  plan-3  OAC  0.020
 4WO  plan-3  OAL  0.020

