# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 05:32:47 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc23)cc1OC
#
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
 S9T  S9T  (1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline  ligand  50  25  .  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_S9T
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
 S9T  C21  C  CH3   0  -0.438  -3.4246   3.4501  -0.7504
 S9T  O19  O  O2    0  -0.468  -4.2617   2.3299  -0.5574
 S9T  C6   C  CR6   0   0.318  -3.6835   1.1489  -0.2581
 S9T  C5   C  CR6   0   0.307  -4.5657   0.0609  -0.0960
 S9T  O18  O  O2    0  -0.466  -5.8739   0.3366  -0.2645
 S9T  C20  C  CH3   0  -0.437  -6.7969  -0.7237  -0.1314
 S9T  C4   C  CR16  0  -0.437  -4.0473  -1.1766   0.2296
 S9T  C3   C  CR6   0   0.041  -2.6703  -1.3799   0.3849
 S9T  C7   C  CR16  0  -0.444  -2.3266   0.9451  -0.1061
 S9T  C8   C  CR6   0   0.082  -1.7989  -0.3185   0.1945
 S9T  C9   C  CH1   0  -0.097  -0.2992  -0.4816   0.3448
 S9T  C11  C  CH2   0  -0.515   0.4643   0.1178  -0.8494
 S9T  C12  C  CR6   0   0.111   1.9544  -0.0238  -0.7067
 S9T  N10  N  NH1   0  -0.609   0.0502  -1.8846   0.4512
 S9T  C1   C  CH2   0  -0.306  -0.7758  -2.6139   1.3907
 S9T  C2   C  CH2   0  -0.485  -2.1653  -2.7362   0.7964
 S9T  C17  C  CR16  0  -0.326   2.6594  -1.0076  -1.3741
 S9T  C16  C  CR16  0  -0.372   4.0387  -1.1400  -1.2056
 S9T  C15  C  CR6   0   0.293   4.7292  -0.2901  -0.3601
 S9T  O23  O  O2    0  -0.465   6.0565  -0.3313  -0.1294
 S9T  C25  C  CH3   0  -0.436   6.8139  -1.3181  -0.7975
 S9T  C14  C  CR6   0   0.324   4.0208   0.7170   0.3294
 S9T  C13  C  CR16  0  -0.433   2.6543   0.8369   0.1481
 S9T  O22  O  O2    0  -0.465   4.7660   1.5060   1.1275
 S9T  C24  C  CH3   0  -0.436   4.1169   2.5451   1.8299
 S9T  H1   H  HCH3  0   0.225  -2.7106   3.2921  -1.5637
 S9T  H2   H  HCH3  0   0.259  -4.0747   4.2817  -1.0118
 S9T  H3   H  HCH3  0   0.226  -2.8705   3.7095   0.1562
 S9T  H4   H  HCH3  0   0.259  -7.7818  -0.3023  -0.3174
 S9T  H5   H  HCH3  0   0.227  -6.6107  -1.5205  -0.8568
 S9T  H6   H  HCH3  0   0.226  -6.7843  -1.1558   0.8730
 S9T  H7   H  HCR6  0   0.273  -4.7077  -2.0222   0.3792
 S9T  H8   H  HCR6  0   0.272  -1.6504   1.7828  -0.2113
 S9T  H9   H  HCH1  0   0.218   0.0017   0.0788   1.2489
 S9T  H10  H  HCH2  0   0.245   0.1238  -0.3812  -1.7594
 S9T  H11  H  HCH2  0   0.247   0.2155   1.1756  -0.9529
 S9T  H12  H  HNH1  0   0.359   1.0253  -1.9624   0.7073
 S9T  H14  H  HCH2  0   0.237  -0.3406  -3.6015   1.5494
 S9T  H15  H  HCH2  0   0.195  -0.8395  -2.1282   2.3775
 S9T  H16  H  HCH2  0   0.237  -2.8512  -3.1856   1.5183
 S9T  H17  H  HCH2  0   0.239  -2.1333  -3.4083  -0.0667
 S9T  H18  H  HCR6  0   0.245   2.1437  -1.6880  -2.0405
 S9T  H19  H  HCR6  0   0.278   4.5565  -1.9204  -1.7470
 S9T  H20  H  HCH3  0   0.258   7.8455  -1.1841  -0.4811
 S9T  H21  H  HCH3  0   0.226   6.4937  -2.3297  -0.5335
 S9T  H22  H  HCH3  0   0.226   6.7627  -1.2077  -1.8841
 S9T  H23  H  HCR6  0   0.271   2.1018   1.6128   0.6641
 S9T  H24  H  HCH3  0   0.227   3.6420   3.2618   1.1544
 S9T  H25  H  HCH3  0   0.226   3.3615   2.1617   2.5212
 S9T  H26  H  HCH3  0   0.259   4.8852   3.0600   2.4015

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
 S9T  C25  O23  single    1.412  0.020  1.412
 S9T  O23  C15  single    1.348  0.020  1.348
 S9T  O22  C24  single    1.412  0.020  1.412
 S9T  O22  C14  single    1.347  0.020  1.347
 S9T  C15  C14  aromatic  1.411  0.020  1.411
 S9T  C15  C16  aromatic  1.383  0.020  1.383
 S9T  C14  C13  aromatic  1.384  0.020  1.384
 S9T  C16  C17  aromatic  1.396  0.020  1.396
 S9T  C13  C12  aromatic  1.401  0.020  1.401
 S9T  C17  C12  aromatic  1.382  0.020  1.382
 S9T  C12  C11  single    1.504  0.020  1.504
 S9T  N10  C1   single    1.448  0.020  1.448
 S9T  N10  C9   single    1.450  0.020  1.450
 S9T  C11  C9   single    1.539  0.020  1.539
 S9T  C1   C2   single    1.516  0.020  1.516
 S9T  C9   C8   single    1.516  0.020  1.516
 S9T  C2   C3   single    1.505  0.020  1.505
 S9T  C8   C3   aromatic  1.386  0.020  1.386
 S9T  C8   C7   aromatic  1.402  0.020  1.402
 S9T  C3   C4   aromatic  1.401  0.020  1.401
 S9T  C7   C6   aromatic  1.381  0.020  1.381
 S9T  C4   C5   aromatic  1.381  0.020  1.381
 S9T  C6   C5   aromatic  1.410  0.020  1.410
 S9T  C6   O19  single    1.349  0.020  1.349
 S9T  C21  O19  single    1.412  0.020  1.412
 S9T  C5   O18  single    1.348  0.020  1.348
 S9T  O18  C20  single    1.412  0.020  1.412
 S9T  C21  H1   single    0.970  0.020  1.090
 S9T  C21  H2   single    0.970  0.020  1.090
 S9T  C21  H3   single    0.970  0.020  1.090
 S9T  C20  H4   single    0.970  0.020  1.090
 S9T  C20  H5   single    0.970  0.020  1.090
 S9T  C20  H6   single    0.970  0.020  1.090
 S9T  C4   H7   single    0.930  0.020  1.080
 S9T  C7   H8   single    0.930  0.020  1.080
 S9T  C9   H9   single    0.970  0.020  1.090
 S9T  C11  H10  single    0.970  0.020  1.090
 S9T  C11  H11  single    0.970  0.020  1.090
 S9T  N10  H12  single    0.890  0.020  1.040
 S9T  C1   H14  single    0.970  0.020  1.090
 S9T  C1   H15  single    0.970  0.020  1.090
 S9T  C2   H16  single    0.970  0.020  1.090
 S9T  C2   H17  single    0.970  0.020  1.090
 S9T  C17  H18  single    0.930  0.020  1.080
 S9T  C16  H19  single    0.930  0.020  1.080
 S9T  C25  H20  single    0.970  0.020  1.090
 S9T  C25  H21  single    0.970  0.020  1.090
 S9T  C25  H22  single    0.970  0.020  1.090
 S9T  C13  H23  single    0.930  0.020  1.080
 S9T  C24  H24  single    0.970  0.020  1.090
 S9T  C24  H25  single    0.970  0.020  1.090
 S9T  C24  H26  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
 S9T  H3   C21  H2   108.71  3.000
 S9T  H3   C21  H1   108.66  3.000
 S9T  H2   C21  H1   108.78  3.000
 S9T  H3   C21  O19  112.04  3.000
 S9T  H2   C21  O19  106.57  3.000
 S9T  H1   C21  O19  111.98  3.000
 S9T  C6   O19  C21  118.10  3.000
 S9T  C7   C6   C5   119.23  3.000
 S9T  C5   C6   O19  115.66  3.000
 S9T  C7   C6   O19  125.11  3.000
 S9T  C4   C5   O18  125.27  3.000
 S9T  O18  C5   C6   115.79  3.000
 S9T  C4   C5   C6   118.93  3.000
 S9T  C20  O18  C5   117.98  3.000
 S9T  H6   C20  H5   108.63  3.000
 S9T  H6   C20  H4   108.70  3.000
 S9T  H5   C20  H4   108.85  3.000
 S9T  H6   C20  O18  112.07  3.000
 S9T  H5   C20  O18  111.92  3.000
 S9T  H4   C20  O18  106.56  3.000
 S9T  H7   C4   C3   118.08  3.000
 S9T  H7   C4   C5   120.22  3.000
 S9T  C3   C4   C5   121.70  3.000
 S9T  C2   C3   C8   121.11  3.000
 S9T  C8   C3   C4   119.45  3.000
 S9T  C2   C3   C4   119.42  3.000
 S9T  H8   C7   C8   118.92  3.000
 S9T  H8   C7   C6   119.30  3.000
 S9T  C8   C7   C6   121.78  3.000
 S9T  C9   C8   C7   119.38  3.000
 S9T  C7   C8   C3   118.87  3.000
 S9T  C9   C8   C3   121.72  3.000
 S9T  H9   C9   N10  111.40  3.000
 S9T  H9   C9   C11  107.59  3.000
 S9T  N10  C9   C11  108.32  3.000
 S9T  H9   C9   C8   107.20  3.000
 S9T  C11  C9   C8   111.84  3.000
 S9T  N10  C9   C8   110.47  3.000
 S9T  H11  C11  H10  107.02  3.000
 S9T  H11  C11  C12  109.04  3.000
 S9T  H10  C11  C12  110.18  3.000
 S9T  H11  C11  C9   109.76  3.000
 S9T  H10  C11  C9   108.29  3.000
 S9T  C12  C11  C9   112.42  3.000
 S9T  C13  C12  C17  118.50  3.000
 S9T  C17  C12  C11  121.79  3.000
 S9T  C13  C12  C11  119.69  3.000
 S9T  H12  N10  C1   110.30  3.000
 S9T  H12  N10  C9   108.99  3.000
 S9T  C1   N10  C9   113.43  3.000
 S9T  H15  C1   H14  106.97  3.000
 S9T  H15  C1   C2   109.49  3.000
 S9T  H14  C1   C2   110.47  3.000
 S9T  H15  C1   N10  113.08  3.000
 S9T  H14  C1   N10  108.83  3.000
 S9T  C2   C1   N10  108.00  3.000
 S9T  H17  C2   H16  106.67  3.000
 S9T  H17  C2   C1   109.38  3.000
 S9T  H16  C2   C1   110.46  3.000
 S9T  H17  C2   C3   110.35  3.000
 S9T  H16  C2   C3   109.92  3.000
 S9T  C1   C2   C3   110.01  3.000
 S9T  H18  C17  C16  119.03  3.000
 S9T  H18  C17  C12  120.09  3.000
 S9T  C16  C17  C12  120.89  3.000
 S9T  H19  C16  C15  120.67  3.000
 S9T  H19  C16  C17  118.75  3.000
 S9T  C15  C16  C17  120.58  3.000
 S9T  C14  C15  O23  115.63  3.000
 S9T  C14  C15  C16  119.11  3.000
 S9T  O23  C15  C16  125.26  3.000
 S9T  C25  O23  C15  117.95  3.000
 S9T  H22  C25  H21  108.64  3.000
 S9T  H22  C25  H20  108.73  3.000
 S9T  H21  C25  H20  108.76  3.000
 S9T  H22  C25  O23  112.00  3.000
 S9T  H21  C25  O23  112.04  3.000
 S9T  H20  C25  O23  106.57  3.000
 S9T  O22  C14  C13  124.97  3.000
 S9T  C13  C14  C15  119.57  3.000
 S9T  O22  C14  C15  115.45  3.000
 S9T  H23  C13  C14  120.22  3.000
 S9T  H23  C13  C12  118.43  3.000
 S9T  C14  C13  C12  121.35  3.000
 S9T  C24  O22  C14  118.12  3.000
 S9T  H26  C24  H25  108.78  3.000
 S9T  H26  C24  H24  108.74  3.000
 S9T  H25  C24  H24  108.69  3.000
 S9T  H26  C24  O22  106.56  3.000
 S9T  H25  C24  O22  111.96  3.000
 S9T  H24  C24  O22  112.00  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
 S9T  CONST_01  C3   C8   C7   C6      0.00   0.0  0
 S9T  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 S9T  CONST_03  C8   C3   C4   C5      0.00   0.0  0
 S9T  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 S9T  CONST_05  C7   C8   C3   C4      0.00   0.0  0
 S9T  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 S9T  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 S9T  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 S9T  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 S9T  CONST_10  C14  C13  C12  C17     0.00   0.0  0
 S9T  CONST_11  C13  C14  C15  C16     0.00   0.0  0
 S9T  CONST_12  C13  C12  C17  C16     0.00   0.0  0
 S9T  CONST_13  C8   C7   C6   O19   180.00   0.0  0
 S9T  CONST_14  C4   C5   C6   O19   180.00   0.0  0
 S9T  CONST_15  C3   C4   C5   O18   180.00   0.0  0
 S9T  CONST_16  C7   C6   C5   O18   180.00   0.0  0
 S9T  CONST_17  C14  C13  C12  C11   180.00   0.0  0
 S9T  CONST_18  C16  C17  C12  C11   180.00   0.0  0
 S9T  CONST_19  O22  C14  C13  C12   180.00   0.0  0
 S9T  CONST_20  O23  C15  C16  C17   180.00   0.0  0
 S9T  CONST_21  O22  C14  C15  C16   180.00   0.0  0
 S9T  CONST_22  C13  C14  C15  O23   180.00   0.0  0
 S9T  CONST_23  H7   C4   C5   C6    180.00   0.0  0
 S9T  CONST_24  H8   C7   C6   C5    180.00   0.0  0
 S9T  CONST_25  H19  C16  C17  C12   180.00   0.0  0
 S9T  CONST_26  H23  C13  C12  C17   180.00   0.0  0
 S9T  CONST_27  H18  C17  C16  C15   180.00   0.0  0
 S9T  Var_01    C1   C2   C3   C4   -159.12  30.0  1
 S9T  Var_02    N10  C1   C2   C3    -52.36  30.0  1
 S9T  Var_03    C2   C1   N10  C9     70.28  30.0  1
 S9T  Var_04    C13  C12  C11  C9    -77.40  30.0  2
 S9T  Var_05    C7   C6   O19  C21     0.88  30.0  2
 S9T  Var_06    C4   C5   O18  C20    -1.60  30.0  2
 S9T  Var_07    C14  C15  O23  C25  -179.82  30.0  2
 S9T  Var_08    H1   C21  O19  C6     59.31  30.0  3
 S9T  Var_09    H4   C20  O18  C5   -179.13  30.0  3
 S9T  Var_10    H20  C25  O23  C15   179.97  30.0  3
 S9T  Var_11    H24  C24  O22  C14   -60.80  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
 S9T  chir_01  C9  N10  C11  C8  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
 S9T  plan-1  C11  0.020
 S9T  plan-1  C12  0.020
 S9T  plan-1  C17  0.020
 S9T  plan-1  C16  0.020
 S9T  plan-1  C15  0.020
 S9T  plan-1  O23  0.020
 S9T  plan-1  C14  0.020
 S9T  plan-1  C13  0.020
 S9T  plan-1  O22  0.020
 S9T  plan-1  H18  0.020
 S9T  plan-1  H19  0.020
 S9T  plan-1  H23  0.020
 S9T  plan-2  O19  0.020
 S9T  plan-2  C6   0.020
 S9T  plan-2  C5   0.020
 S9T  plan-2  O18  0.020
 S9T  plan-2  C4   0.020
 S9T  plan-2  C3   0.020
 S9T  plan-2  C7   0.020
 S9T  plan-2  C8   0.020
 S9T  plan-2  C9   0.020
 S9T  plan-2  C2   0.020
 S9T  plan-2  H7   0.020
 S9T  plan-2  H8   0.020

