# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:48:07 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc2CCNCc2c1
#
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
 SKF  SKF  1,2,3,4-tetrahydroisoquinoline-7-sulfonamide  ligand  26  14  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SKF
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
 SKF  C4    C  CR16  0  -0.287  -1.8424  -0.1060  -0.8536
 SKF  C5    C  CR16  0  -0.228  -1.5389  -0.0793   0.4928
 SKF  C6    C  CR6   0  -0.212  -0.2039   0.0158   0.8703
 SKF  C7    C  CR16  0  -0.273   0.8049   0.0771  -0.0739
 SKF  S     S  S     0   1.360   0.1979   0.0707   2.5896
 SKF  C8    C  CR6   0   0.062   0.4921   0.0369  -1.4296
 SKF  C9    C  CR6   0   0.085  -0.8424  -0.0465  -1.8265
 SKF  O1    O  OS    0  -0.669  -0.8506   0.7767   3.3126
 SKF  O2    O  OS    0  -0.653   1.5673   0.5534   2.7164
 SKF  N     N  NC2   0  -0.887   0.0375  -1.5202   3.0107
 SKF  C1    C  CH2   0  -0.334   1.5989   0.1207  -2.4478
 SKF  C2    C  CH2   0  -0.314  -0.0446   0.3640  -4.1628
 SKF  C3    C  CH2   0  -0.486  -1.2052  -0.0760  -3.2859
 SKF  N1    N  NH1   0  -0.602   1.1487  -0.3455  -3.7409
 SKF  HC4   H  HCR6  0   0.261  -2.8792  -0.1680  -1.1617
 SKF  HC5   H  HCR6  0   0.280  -2.3284  -0.1245   1.2305
 SKF  HC7   H  HCR6  0   0.273   1.8415   0.1538   0.2310
 SKF  H1N   H  HNC2  0   0.418  -0.0397  -1.6292   4.0180
 SKF  H2N   H  HNC2  0   0.415   0.7947  -2.0957   2.6559
 SKF  HC11  H  HCH2  0   0.253   2.4422  -0.4903  -2.1173
 SKF  HC12  H  HCH2  0   0.223   1.9621   1.1615  -2.4709
 SKF  HC21  H  HCH2  0   0.245  -0.2553   0.1228  -5.2050
 SKF  HC22  H  HCH2  0   0.202   0.0692   1.4579  -4.1011
 SKF  HC31  H  HCH2  0   0.255  -1.5022  -1.0938  -3.5554
 SKF  HC32  H  HCH2  0   0.251  -2.0756   0.5592  -3.4638
 SKF  HN1   H  HNH1  0   0.362   1.8887  -0.2147  -4.4170

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
 SKF  C4  C5    aromatic  1.380  0.020  1.380
 SKF  C4  C9    aromatic  1.396  0.020  1.396
 SKF  C4  HC4   single    0.930  0.020  1.080
 SKF  C5  C6    aromatic  1.391  0.020  1.391
 SKF  C5  HC5   single    0.930  0.020  1.080
 SKF  C6  C7    aromatic  1.383  0.020  1.383
 SKF  C6  S     single    1.766  0.020  1.766
 SKF  C7  C8    aromatic  1.392  0.020  1.392
 SKF  C7  HC7   single    0.930  0.020  1.080
 SKF  S   O1    double    1.456  0.020  1.456
 SKF  S   O2    double    1.458  0.020  1.458
 SKF  S   N     single    1.653  0.020  1.653
 SKF  C8  C9    aromatic  1.395  0.020  1.395
 SKF  C8  C1    single    1.506  0.020  1.506
 SKF  C9  C3    single    1.504  0.020  1.504
 SKF  N   H1N   single    0.890  0.020  1.040
 SKF  N   H2N   single    0.890  0.020  1.040
 SKF  C1  N1    single    1.446  0.020  1.446
 SKF  C1  HC11  single    0.970  0.020  1.090
 SKF  C1  HC12  single    0.970  0.020  1.090
 SKF  C2  C3    single    1.520  0.020  1.520
 SKF  C2  N1    single    1.451  0.020  1.451
 SKF  C2  HC21  single    0.970  0.020  1.090
 SKF  C2  HC22  single    0.970  0.020  1.090
 SKF  C3  HC31  single    0.970  0.020  1.090
 SKF  C3  HC32  single    0.970  0.020  1.090
 SKF  N1  HN1   single    0.890  0.020  1.040

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
 SKF  HC4   C4  C9    119.32  3.000
 SKF  HC4   C4  C5    119.27  3.000
 SKF  C9    C4  C5    121.41  3.000
 SKF  HC5   C5  C6    121.23  3.000
 SKF  HC5   C5  C4    120.26  3.000
 SKF  C6    C5  C4    118.50  3.000
 SKF  S     C6  C7    119.81  3.000
 SKF  S     C6  C5    118.99  3.000
 SKF  C7    C6  C5    121.19  3.000
 SKF  HC7   C7  C8    119.42  3.000
 SKF  HC7   C7  C6    120.59  3.000
 SKF  C8    C7  C6    119.98  3.000
 SKF  N     S   O2    112.81  3.000
 SKF  N     S   O1    105.67  3.000
 SKF  O2    S   O1    118.21  3.000
 SKF  N     S   C6    101.30  3.000
 SKF  O2    S   C6    107.98  3.000
 SKF  O1    S   C6    109.54  3.000
 SKF  C1    C8  C9    120.94  3.000
 SKF  C1    C8  C7    119.45  3.000
 SKF  C9    C8  C7    119.59  3.000
 SKF  C3    C9  C8    120.53  3.000
 SKF  C3    C9  C4    120.16  3.000
 SKF  C8    C9  C4    119.31  3.000
 SKF  H2N   N   H1N   110.02  3.000
 SKF  H2N   N   S     112.59  3.000
 SKF  H1N   N   S     111.29  3.000
 SKF  HC12  C1  HC11  106.26  3.000
 SKF  HC12  C1  N1    112.83  3.000
 SKF  HC11  C1  N1    109.29  3.000
 SKF  HC12  C1  C8    107.99  3.000
 SKF  HC11  C1  C8    109.36  3.000
 SKF  N1    C1  C8    110.96  3.000
 SKF  HC22  C2  HC21  107.05  3.000
 SKF  HC22  C2  N1    112.60  3.000
 SKF  HC21  C2  N1    109.19  3.000
 SKF  HC22  C2  C3    109.51  3.000
 SKF  HC21  C2  C3    109.87  3.000
 SKF  N1    C2  C3    108.59  3.000
 SKF  HC32  C3  HC31  106.53  3.000
 SKF  HC32  C3  C2    110.26  3.000
 SKF  HC31  C3  C2    109.54  3.000
 SKF  HC32  C3  C9    109.81  3.000
 SKF  HC31  C3  C9    108.82  3.000
 SKF  C2    C3  C9    111.72  3.000
 SKF  HN1   N1  C2    110.14  3.000
 SKF  HN1   N1  C1    109.17  3.000
 SKF  C2    N1  C1    111.00  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
 SKF  CONST_01  C7   C6  C5  C4     0.00   0.0  0
 SKF  CONST_02  C7   C8  C9  C4     0.00   0.0  0
 SKF  CONST_03  C8   C9  C4  C5     0.00   0.0  0
 SKF  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 SKF  CONST_05  C9   C4  C5  C6     0.00   0.0  0
 SKF  CONST_06  C9   C8  C7  C6     0.00   0.0  0
 SKF  CONST_07  S    C6  C5  C4   180.00   0.0  0
 SKF  CONST_08  C8   C7  C6  S    180.00   0.0  0
 SKF  CONST_09  HC7  C7  C6  C5   180.00   0.0  0
 SKF  CONST_10  HC4  C4  C5  C6   180.00   0.0  0
 SKF  CONST_11  HC5  C5  C6  C7   180.00   0.0  0
 SKF  Var_01    C2   C3  C9  C4   164.85  30.0  1
 SKF  Var_02    N1   C1  C8  C7   162.17  30.0  1
 SKF  Var_03    C2   N1  C1  C8    54.30  30.0  1
 SKF  Var_04    N1   C2  C3  C9    48.03  30.0  1
 SKF  Var_05    C3   C2  N1  C1   -70.25  30.0  1
 SKF  Var_06    O1   S   C6  C5   -33.74  30.0  2
 SKF  Var_07    H1N  N   S   C6  -162.85  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
 SKF  plan-1  C4   0.020
 SKF  plan-1  C5   0.020
 SKF  plan-1  C6   0.020
 SKF  plan-1  C7   0.020
 SKF  plan-1  S    0.020
 SKF  plan-1  C8   0.020
 SKF  plan-1  C9   0.020
 SKF  plan-1  C1   0.020
 SKF  plan-1  C3   0.020
 SKF  plan-1  HC4  0.020
 SKF  plan-1  HC5  0.020
 SKF  plan-1  HC7  0.020

