# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:36:46 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O
#
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
 SLX  SLX  (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol  ligand  45  24  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SLX
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
 SLX  C1    C  CR6   0   0.065   1.7902  -0.0205   0.2228
 SLX  C2    C  CR16  0  -0.394   2.4117  -1.2369   0.5209
 SLX  C3    C  CR6   0   0.280   3.7723  -1.4069   0.3690
 SLX  C5    C  CR6   0   0.296   4.5533  -0.3323  -0.0907
 SLX  C8    C  CR16  0  -0.431   3.9448   0.8773  -0.3649
 SLX  C9    C  CR6   0   0.045   2.5655   1.0458  -0.2080
 SLX  C10   C  CH2   0  -0.502   1.9345   2.3835  -0.4670
 SLX  C11   C  CH2   0  -0.292   0.6226   2.4996   0.2800
 SLX  N12   N  NT    0  -0.448  -0.2236   1.3738  -0.0555
 SLX  C14   C  CH1   0  -0.098   0.2931   0.0948   0.4027
 SLX  C16   C  CH2   0  -0.492  -0.4461  -0.9859  -0.3824
 SLX  C17   C  CR6   0   0.071  -1.9372  -0.8161  -0.2889
 SLX  C25   C  CR16  0  -0.333  -2.7904  -1.8721  -0.5644
 SLX  C24   C  CR16  0  -0.385  -4.1697  -1.7247  -0.4756
 SLX  C21   C  CR6   0   0.308  -4.7148  -0.5076  -0.0955
 SLX  O22   O  O2    0  -0.469  -6.0342  -0.2512   0.0297
 SLX  C23   C  CH3   0  -0.435  -6.9379  -1.3027  -0.2347
 SLX  C19   C  CR6   0   0.239  -3.8577   0.5640   0.1956
 SLX  O20   O  OH1   0  -0.625  -4.4570   1.7159   0.5748
 SLX  C18   C  CR6   0  -0.056  -2.4782   0.4172   0.0846
 SLX  C13   C  CH2   0  -0.335  -1.5776   1.5822   0.4014
 SLX  O6    O  O2    0  -0.490   5.8733  -0.5970  -0.2075
 SLX  C7    C  CH3   0  -0.431   6.7336   0.4363  -0.6418
 SLX  O4    O  OH1   0  -0.636   4.3278  -2.6016   0.6677
 SLX  H2    H  HCR6  0   0.255   1.8297  -2.0752   0.8868
 SLX  H8    H  HCR6  0   0.273   4.5312   1.7246  -0.6987
 SLX  H10   H  HCH2  0   0.243   2.6104   3.1844  -0.1591
 SLX  H10A  H  HCH2  0   0.244   1.7523   2.5224  -1.5370
 SLX  H11   H  HCH2  0   0.202   0.8057   2.5733   1.3652
 SLX  H11A  H  HCH2  0   0.243   0.1102   3.4173  -0.0165
 SLX  H14   H  HCH1  0   0.221   0.0754  -0.0463   1.4792
 SLX  H16   H  HCH2  0   0.246  -0.1227  -0.9299  -1.4267
 SLX  H16A  H  HCH2  0   0.248  -0.1706  -1.9787  -0.0224
 SLX  H25   H  HCR6  0   0.243  -2.3812  -2.8331  -0.8516
 SLX  H24   H  HCR6  0   0.277  -4.8041  -2.5724  -0.6974
 SLX  H23   H  HCH3  0   0.225  -6.8643  -1.6590  -1.2660
 SLX  H23A  H  HCH3  0   0.225  -6.7877  -2.1507   0.4394
 SLX  H23B  H  HCH3  0   0.258  -7.9360  -0.9015  -0.0752
 SLX  HO20  H  HOH1  0   0.481  -3.8088   2.4006   0.7676
 SLX  H13   H  HCH2  0   0.224  -1.6120   1.7829   1.4891
 SLX  H13A  H  HCH2  0   0.250  -1.9469   2.4900  -0.0894
 SLX  H7    H  HCH3  0   0.230   6.4743   0.7851  -1.6446
 SLX  H7A   H  HCH3  0   0.230   6.7211   1.2888   0.0420
 SLX  H7B   H  HCH3  0   0.262   7.7361   0.0169  -0.6639
 SLX  HO4   H  HOH1  0   0.470   5.2830  -2.5634   0.5389

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
 SLX  C1   C2    aromatic  1.398  0.020  1.398
 SLX  C1   C9    aromatic  1.387  0.020  1.387
 SLX  C1   C14   single    1.512  0.020  1.512
 SLX  C2   C3    aromatic  1.380  0.020  1.380
 SLX  C3   C5    aromatic  1.406  0.020  1.406
 SLX  C3   O4    single    1.351  0.020  1.351
 SLX  C5   C8    aromatic  1.382  0.020  1.382
 SLX  C5   O6    single    1.351  0.020  1.351
 SLX  C8   C9    aromatic  1.398  0.020  1.398
 SLX  C9   C10   single    1.502  0.020  1.502
 SLX  C10  C11   single    1.514  0.020  1.514
 SLX  C11  N12   single    1.448  0.020  1.448
 SLX  N12  C14   single    1.453  0.020  1.453
 SLX  N12  C13   single    1.444  0.020  1.444
 SLX  C14  C16   single    1.527  0.020  1.527
 SLX  C16  C17   single    1.504  0.020  1.504
 SLX  C17  C25   aromatic  1.385  0.020  1.385
 SLX  C17  C18   aromatic  1.398  0.020  1.398
 SLX  C25  C24   aromatic  1.390  0.020  1.390
 SLX  C24  C21   aromatic  1.387  0.020  1.387
 SLX  C21  O22   single    1.350  0.020  1.350
 SLX  C21  C19   aromatic  1.403  0.020  1.403
 SLX  O22  C23   single    1.412  0.020  1.412
 SLX  C19  O20   single    1.353  0.020  1.353
 SLX  C19  C18   aromatic  1.392  0.020  1.392
 SLX  C18  C13   single    1.506  0.020  1.506
 SLX  O6   C7    single    1.413  0.020  1.413
 SLX  C2   H2    single    0.930  0.020  1.080
 SLX  C8   H8    single    0.930  0.020  1.080
 SLX  C10  H10   single    0.970  0.020  1.090
 SLX  C10  H10A  single    0.970  0.020  1.090
 SLX  C11  H11   single    0.970  0.020  1.090
 SLX  C11  H11A  single    0.970  0.020  1.090
 SLX  C14  H14   single    0.970  0.020  1.090
 SLX  C16  H16   single    0.970  0.020  1.090
 SLX  C16  H16A  single    0.970  0.020  1.090
 SLX  C25  H25   single    0.930  0.020  1.080
 SLX  C24  H24   single    0.930  0.020  1.080
 SLX  C23  H23   single    0.970  0.020  1.090
 SLX  C23  H23A  single    0.970  0.020  1.090
 SLX  C23  H23B  single    0.970  0.020  1.090
 SLX  O20  HO20  single    0.850  0.020  0.980
 SLX  C13  H13   single    0.970  0.020  1.090
 SLX  C13  H13A  single    0.970  0.020  1.090
 SLX  C7   H7    single    0.970  0.020  1.090
 SLX  C7   H7A   single    0.970  0.020  1.090
 SLX  C7   H7B   single    0.970  0.020  1.090
 SLX  O4   HO4   single    0.850  0.020  0.980

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
 SLX  C14   C1   C9    122.12  3.000
 SLX  C14   C1   C2    118.75  3.000
 SLX  C9    C1   C2    119.12  3.000
 SLX  H2    C2   C3    118.12  3.000
 SLX  H2    C2   C1    120.40  3.000
 SLX  C3    C2   C1    121.48  3.000
 SLX  O4    C3   C5    121.32  3.000
 SLX  O4    C3   C2    119.35  3.000
 SLX  C5    C3   C2    119.32  3.000
 SLX  O6    C5   C8    125.77  3.000
 SLX  O6    C5   C3    114.91  3.000
 SLX  C8    C5   C3    119.31  3.000
 SLX  H8    C8   C9    118.32  3.000
 SLX  H8    C8   C5    120.51  3.000
 SLX  C9    C8   C5    121.17  3.000
 SLX  C10   C9   C8    120.16  3.000
 SLX  C10   C9   C1    120.24  3.000
 SLX  C8    C9   C1    119.58  3.000
 SLX  H10A  C10  H10   106.60  3.000
 SLX  H10A  C10  C11   109.17  3.000
 SLX  H10   C10  C11   109.93  3.000
 SLX  H10A  C10  C9    110.59  3.000
 SLX  H10   C10  C9    110.16  3.000
 SLX  C11   C10  C9    110.32  3.000
 SLX  H11A  C11  H11   106.79  3.000
 SLX  H11A  C11  N12   108.44  3.000
 SLX  H11   C11  N12   112.14  3.000
 SLX  H11A  C11  C10   109.70  3.000
 SLX  H11   C11  C10   110.28  3.000
 SLX  N12   C11  C10   109.42  3.000
 SLX  C13   N12  C14   111.13  3.000
 SLX  C13   N12  C11   111.25  3.000
 SLX  C14   N12  C11   113.79  3.000
 SLX  H14   C14  C16   108.33  3.000
 SLX  H14   C14  N12   110.41  3.000
 SLX  C16   C14  N12   106.78  3.000
 SLX  H14   C14  C1    107.49  3.000
 SLX  C16   C14  C1    111.35  3.000
 SLX  N12   C14  C1    112.43  3.000
 SLX  H16A  C16  H16   106.66  3.000
 SLX  H16A  C16  C17   109.42  3.000
 SLX  H16   C16  C17   110.27  3.000
 SLX  H16A  C16  C14   110.62  3.000
 SLX  H16   C16  C14   108.14  3.000
 SLX  C17   C16  C14   111.61  3.000
 SLX  C18   C17  C25   119.17  3.000
 SLX  C18   C17  C16   120.01  3.000
 SLX  C25   C17  C16   120.82  3.000
 SLX  H25   C25  C24   119.07  3.000
 SLX  H25   C25  C17   119.76  3.000
 SLX  C24   C25  C17   121.17  3.000
 SLX  H24   C24  C21   120.89  3.000
 SLX  H24   C24  C25   119.06  3.000
 SLX  C21   C24  C25   120.04  3.000
 SLX  C19   C21  O22   115.65  3.000
 SLX  C19   C21  C24   119.16  3.000
 SLX  O22   C21  C24   125.19  3.000
 SLX  C23   O22  C21   117.83  3.000
 SLX  H23B  C23  H23A  108.77  3.000
 SLX  H23B  C23  H23   108.68  3.000
 SLX  H23A  C23  H23   108.63  3.000
 SLX  H23B  C23  O22   106.58  3.000
 SLX  H23A  C23  O22   111.98  3.000
 SLX  H23   C23  O22   112.10  3.000
 SLX  C18   C19  O20   123.46  3.000
 SLX  C18   C19  C21   120.56  3.000
 SLX  O20   C19  C21   115.98  3.000
 SLX  HO20  O20  C19   111.33  3.000
 SLX  C13   C18  C19   119.62  3.000
 SLX  C13   C18  C17   120.48  3.000
 SLX  C19   C18  C17   119.88  3.000
 SLX  H13A  C13  H13   106.22  3.000
 SLX  H13A  C13  C18   110.18  3.000
 SLX  H13   C13  C18   109.18  3.000
 SLX  H13A  C13  N12   107.08  3.000
 SLX  H13   C13  N12   111.48  3.000
 SLX  C18   C13  N12   112.49  3.000
 SLX  C7    O6   C5    118.56  3.000
 SLX  H7B   C7   H7A   108.92  3.000
 SLX  H7B   C7   H7    108.86  3.000
 SLX  H7A   C7   H7    108.81  3.000
 SLX  H7B   C7   O6    106.60  3.000
 SLX  H7A   C7   O6    111.79  3.000
 SLX  H7    C7   O6    111.78  3.000
 SLX  HO4   O4   C3    110.04  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
 SLX  CONST_01  C5   C3   C2   C1      0.00   0.0  0
 SLX  CONST_02  C5   C8   C9   C1      0.00   0.0  0
 SLX  CONST_03  C8   C9   C1   C2      0.00   0.0  0
 SLX  CONST_04  C8   C5   C3   C2      0.00   0.0  0
 SLX  CONST_05  C9   C1   C2   C3      0.00   0.0  0
 SLX  CONST_06  C9   C8   C5   C3      0.00   0.0  0
 SLX  CONST_07  C21  C24  C25  C17     0.00   0.0  0
 SLX  CONST_08  C21  C19  C18  C17     0.00   0.0  0
 SLX  CONST_09  C19  C18  C17  C25     0.00   0.0  0
 SLX  CONST_10  C19  C21  C24  C25     0.00   0.0  0
 SLX  CONST_11  C18  C17  C25  C24     0.00   0.0  0
 SLX  CONST_12  C18  C19  C21  C24     0.00   0.0  0
 SLX  CONST_13  O4   C3   C2   C1    180.00   0.0  0
 SLX  CONST_14  O6   C5   C3   C2    180.00   0.0  0
 SLX  CONST_15  O4   C3   C5   C8    180.00   0.0  0
 SLX  CONST_16  O6   C5   C8   C9    180.00   0.0  0
 SLX  CONST_17  O20  C19  C18  C17   180.00   0.0  0
 SLX  CONST_18  O22  C21  C24  C25   180.00   0.0  0
 SLX  CONST_19  O20  C19  C21  C24   180.00   0.0  0
 SLX  CONST_20  C18  C19  C21  O22   180.00   0.0  0
 SLX  CONST_21  C13  C18  C19  O20     0.00   0.0  0
 SLX  CONST_22  H8   C8   C9   C1    180.00   0.0  0
 SLX  CONST_23  H2   C2   C3   C5    180.00   0.0  0
 SLX  CONST_24  H25  C25  C17  C16     0.00   0.0  0
 SLX  CONST_25  H24  C24  C25  C17   180.00   0.0  0
 SLX  Var_01    C11  C10  C9   C1     21.55  30.0  1
 SLX  Var_02    N12  C11  C10  C9    -53.77  30.0  1
 SLX  Var_03    C14  N12  C11  C10    65.78  30.0  1
 SLX  Var_04    C18  C13  N12  C11  -179.14  30.0  1
 SLX  Var_05    C17  C18  C13  N12    15.07  30.0  1
 SLX  Var_06    C25  C17  C16  C14  -160.24  30.0  1
 SLX  Var_07    C19  C21  O22  C23  -179.17  30.0  1
 SLX  Var_08    H7   C7   O6   C5    -61.25  30.0  3
 SLX  Var_09    H23  C23  O22  C21   -61.52  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
 SLX  chir_01  C14  C1  N12  C16  negativ

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
 SLX  plan-1  C1   0.020
 SLX  plan-1  C2   0.020
 SLX  plan-1  C3   0.020
 SLX  plan-1  C5   0.020
 SLX  plan-1  C8   0.020
 SLX  plan-1  C9   0.020
 SLX  plan-1  C10  0.020
 SLX  plan-1  C14  0.020
 SLX  plan-1  O6   0.020
 SLX  plan-1  O4   0.020
 SLX  plan-1  H2   0.020
 SLX  plan-1  H8   0.020
 SLX  plan-2  C16  0.020
 SLX  plan-2  C17  0.020
 SLX  plan-2  C25  0.020
 SLX  plan-2  C24  0.020
 SLX  plan-2  C21  0.020
 SLX  plan-2  O22  0.020
 SLX  plan-2  C19  0.020
 SLX  plan-2  O20  0.020
 SLX  plan-2  C18  0.020
 SLX  plan-2  C13  0.020
 SLX  plan-2  H25  0.020
 SLX  plan-2  H24  0.020

