# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:30:36 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1
#
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
 TMJ  TMJ  N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide  ligand  36  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TMJ
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
 TMJ  C1    C   CH2   0  -0.487   0.4380   4.9331   2.1813
 TMJ  C10   C   CR6   0   0.261  -0.8429  -1.4319   2.2040
 TMJ  C14   C   CR6   0  -0.036  -2.6483  -1.1322   4.2749
 TMJ  C13   C   CR16  0  -0.216  -3.0311  -1.8098   3.1273
 TMJ  C15   C   CR16  0  -0.210  -1.3726  -0.6064   4.4047
 TMJ  C12   C   CR16  0  -0.251  -2.1212  -1.9664   2.0940
 TMJ  C11   C   CR16  0  -0.266  -0.4760  -0.7488   3.3586
 TMJ  C6    C   CR16  0  -0.286   1.4120   2.9028   1.0667
 TMJ  C4    C   CR6   0   0.065  -0.9585   2.9538   1.4899
 TMJ  C2    C   CH2   0  -0.313  -0.9040   5.6297   2.3376
 TMJ  C3    C   CH2   0  -0.336  -2.1923   3.6474   2.0048
 TMJ  CL1   CL  CL    0  -0.123  -3.7808  -0.9467   5.5720
 TMJ  N2    N   NC1   0  -0.799   0.0804  -1.5890   1.1395
 TMJ  O2    O   OS    0  -0.649   1.0563  -0.8894  -1.0374
 TMJ  O1    O   OS    0  -0.640  -1.4370  -0.7800  -0.6915
 TMJ  C8    C   CR6   0  -0.208   0.0571   1.0520   0.4274
 TMJ  C9    C   CR16  0  -0.255  -1.0710   1.6954   0.9106
 TMJ  C7    C   CR16  0  -0.242   1.3122   1.6446   0.5048
 TMJ  C5    C   CR6   0   0.087   0.2918   3.5696   1.5636
 TMJ  N1    N   NH1   0  -0.602  -1.8411   4.6975   2.9357
 TMJ  H11A  H   HCH2  0   0.256   0.9093   4.8251   3.1628
 TMJ  H12A  H   HCH2  0   0.252   1.1144   5.5417   1.5775
 TMJ  H13   H   HCR6  0   0.285  -4.0250  -2.2270   3.0412
 TMJ  H15   H   HCR6  0   0.286  -1.0794  -0.0810   5.3030
 TMJ  H12   H   HCR6  0   0.278  -2.4071  -2.5179   1.2095
 TMJ  H11   H   HCR6  0   0.277   0.5158  -0.3230   3.4449
 TMJ  H6    H   HCR6  0   0.262   2.3821   3.3818   1.1219
 TMJ  H21   H   HCH2  0   0.244  -0.7957   6.4972   2.9889
 TMJ  H22   H   HCH2  0   0.203  -1.2442   6.0021   1.3581
 TMJ  H31   H   HCH2  0   0.224  -2.7624   4.0188   1.1373
 TMJ  H32   H   HCH2  0   0.251  -2.8339   2.9204   2.5081
 TMJ  HN2   H   HNC1  0   0.419   1.0504  -1.6269   1.4384
 TMJ  H9    H   HCR6  0   0.275  -2.0448   1.2259   0.8435
 TMJ  H7    H   HCR6  0   0.280   2.1950   1.1452   0.1299
 TMJ  HN1   H   HNH1  0   0.363  -2.6811   5.1828   3.2199
 TMJ  S1    S   S     0   1.352  -0.0869  -0.5934  -0.1929

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
 TMJ  C1   C5    single    1.504  0.020  1.504
 TMJ  C1   C2    single    1.520  0.020  1.520
 TMJ  C1   H11A  single    0.970  0.020  1.090
 TMJ  C1   H12A  single    0.970  0.020  1.090
 TMJ  C10  C11   aromatic  1.391  0.020  1.391
 TMJ  C10  C12   aromatic  1.390  0.020  1.390
 TMJ  C10  N2    single    1.418  0.020  1.418
 TMJ  C14  CL1   single    1.732  0.020  1.732
 TMJ  C14  C15   aromatic  1.386  0.020  1.386
 TMJ  C14  C13   aromatic  1.387  0.020  1.387
 TMJ  C13  C12   aromatic  1.386  0.020  1.386
 TMJ  C13  H13   single    0.930  0.020  1.080
 TMJ  C15  C11   aromatic  1.385  0.020  1.385
 TMJ  C15  H15   single    0.930  0.020  1.080
 TMJ  C12  H12   single    0.930  0.020  1.080
 TMJ  C11  H11   single    0.930  0.020  1.080
 TMJ  C6   C7    aromatic  1.382  0.020  1.382
 TMJ  C6   C5    aromatic  1.395  0.020  1.395
 TMJ  C6   H6    single    0.930  0.020  1.080
 TMJ  C4   C9    aromatic  1.390  0.020  1.390
 TMJ  C4   C5    aromatic  1.396  0.020  1.396
 TMJ  C4   C3    single    1.506  0.020  1.506
 TMJ  C2   N1    single    1.451  0.020  1.451
 TMJ  C2   H21   single    0.970  0.020  1.090
 TMJ  C2   H22   single    0.970  0.020  1.090
 TMJ  C3   N1    single    1.447  0.020  1.447
 TMJ  C3   H31   single    0.970  0.020  1.090
 TMJ  C3   H32   single    0.970  0.020  1.090
 TMJ  N2   S1    single    1.672  0.020  1.672
 TMJ  N2   HN2   single    0.890  0.020  1.040
 TMJ  S1   O1    double    1.451  0.020  1.451
 TMJ  S1   O2    double    1.452  0.020  1.452
 TMJ  S1   C8    single    1.764  0.020  1.764
 TMJ  C8   C7    aromatic  1.390  0.020  1.390
 TMJ  C8   C9    aromatic  1.386  0.020  1.386
 TMJ  C9   H9    single    0.930  0.020  1.080
 TMJ  C7   H7    single    0.930  0.020  1.080
 TMJ  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
 TMJ  H12A  C1   H11A  106.51  3.000
 TMJ  H12A  C1   C5    109.78  3.000
 TMJ  H11A  C1   C5    108.71  3.000
 TMJ  H12A  C1   C2    110.38  3.000
 TMJ  H11A  C1   C2    109.47  3.000
 TMJ  C5    C1   C2    111.83  3.000
 TMJ  N2    C10  C11   120.39  3.000
 TMJ  N2    C10  C12   119.79  3.000
 TMJ  C11   C10  C12   119.82  3.000
 TMJ  CL1   C14  C15   119.42  3.000
 TMJ  C15   C14  C13   121.13  3.000
 TMJ  CL1   C14  C13   119.45  3.000
 TMJ  H13   C13  C12   120.04  3.000
 TMJ  H13   C13  C14   120.54  3.000
 TMJ  C12   C13  C14   119.41  3.000
 TMJ  H15   C15  C11   120.13  3.000
 TMJ  H15   C15  C14   120.78  3.000
 TMJ  C11   C15  C14   119.08  3.000
 TMJ  H12   C12  C13   119.62  3.000
 TMJ  H12   C12  C10   120.28  3.000
 TMJ  C13   C12  C10   120.09  3.000
 TMJ  H11   C11  C15   119.49  3.000
 TMJ  H11   C11  C10   120.07  3.000
 TMJ  C15   C11  C10   120.45  3.000
 TMJ  H6    C6   C5    119.31  3.000
 TMJ  H6    C6   C7    119.22  3.000
 TMJ  C5    C6   C7    121.47  3.000
 TMJ  C5    C4   C9    119.61  3.000
 TMJ  C5    C4   C3    120.84  3.000
 TMJ  C9    C4   C3    119.55  3.000
 TMJ  H22   C2   H21   107.02  3.000
 TMJ  H22   C2   N1    112.59  3.000
 TMJ  H21   C2   N1    109.22  3.000
 TMJ  H22   C2   C1    109.64  3.000
 TMJ  H21   C2   C1    109.79  3.000
 TMJ  N1    C2   C1    108.55  3.000
 TMJ  H32   C3   H31   106.44  3.000
 TMJ  H32   C3   N1    109.22  3.000
 TMJ  H31   C3   N1    112.79  3.000
 TMJ  H32   C3   C4    109.40  3.000
 TMJ  H31   C3   C4    108.04  3.000
 TMJ  N1    C3   C4    110.82  3.000
 TMJ  HN2   N2   S1    110.63  3.000
 TMJ  HN2   N2   C10   113.89  3.000
 TMJ  S1    N2   C10   117.86  3.000
 TMJ  C7    C8   C9    121.18  3.000
 TMJ  C9    C8   S1    119.29  3.000
 TMJ  C7    C8   S1    119.39  3.000
 TMJ  H9    C9   C8    120.60  3.000
 TMJ  H9    C9   C4    119.41  3.000
 TMJ  C8    C9   C4    119.99  3.000
 TMJ  H7    C7   C8    121.40  3.000
 TMJ  H7    C7   C6    120.17  3.000
 TMJ  C8    C7   C6    118.43  3.000
 TMJ  C4    C5   C6    119.31  3.000
 TMJ  C4    C5   C1    120.58  3.000
 TMJ  C6    C5   C1    120.10  3.000
 TMJ  HN1   N1   C3    109.12  3.000
 TMJ  HN1   N1   C2    110.13  3.000
 TMJ  C3    N1   C2    110.97  3.000
 TMJ  C8    S1   O1    108.46  3.000
 TMJ  C8    S1   O2    109.30  3.000
 TMJ  O1    S1   O2    120.43  3.000
 TMJ  C8    S1   N2    105.49  3.000
 TMJ  O2    S1   N2    105.27  3.000
 TMJ  O1    S1   N2    106.88  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
 TMJ  CONST_01  C14  C15  C11  C10    0.00   0.0  0
 TMJ  CONST_02  C14  C13  C12  C10    0.00   0.0  0
 TMJ  CONST_03  C11  C15  C14  C13    0.00   0.0  0
 TMJ  CONST_04  C11  C10  C12  C13    0.00   0.0  0
 TMJ  CONST_05  C12  C13  C14  C15    0.00   0.0  0
 TMJ  CONST_06  C12  C10  C11  C15    0.00   0.0  0
 TMJ  CONST_07  C9   C8   C7   C6     0.00   0.0  0
 TMJ  CONST_08  C9   C4   C5   C6     0.00   0.0  0
 TMJ  CONST_09  C7   C8   C9   C4     0.00   0.0  0
 TMJ  CONST_10  C7   C6   C5   C4     0.00   0.0  0
 TMJ  CONST_11  C5   C6   C7   C8     0.00   0.0  0
 TMJ  CONST_12  C5   C4   C9   C8     0.00   0.0  0
 TMJ  CONST_13  N2   C10  C12  C13  180.00   0.0  0
 TMJ  CONST_14  N2   C10  C11  C15  180.00   0.0  0
 TMJ  CONST_15  CL1  C14  C13  C12  180.00   0.0  0
 TMJ  CONST_16  CL1  C14  C15  C11  180.00   0.0  0
 TMJ  CONST_17  S1   C8   C7   C6   180.00   0.0  0
 TMJ  CONST_18  S1   C8   C9   C4   180.00   0.0  0
 TMJ  CONST_19  H6   C6   C5   C1     0.00   0.0  0
 TMJ  CONST_20  H15  C15  C11  C10  180.00   0.0  0
 TMJ  CONST_21  H13  C13  C12  C10  180.00   0.0  0
 TMJ  CONST_22  H11  C11  C15  C14  180.00   0.0  0
 TMJ  CONST_23  H12  C12  C13  C14  180.00   0.0  0
 TMJ  CONST_24  H9   C9   C4   C3     0.00   0.0  0
 TMJ  CONST_25  H7   C7   C8   C9   180.00   0.0  0
 TMJ  Var_01    C3   N1   C2   C1   -70.30  30.0  1
 TMJ  Var_02    C2   C1   C5   C6   165.65  30.0  1
 TMJ  Var_03    C2   N1   C3   C4    54.94  30.0  1
 TMJ  Var_04    N1   C3   C4   C9   161.21  30.0  1
 TMJ  Var_05    N1   C2   C1   C5    47.52  30.0  1
 TMJ  Var_06    C8   S1   N2   C10   58.99  30.0  3
 TMJ  Var_07    C7   C8   S1   N2    89.19  30.0  2

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
 TMJ  plan-1  C10  0.020
 TMJ  plan-1  C14  0.020
 TMJ  plan-1  C13  0.020
 TMJ  plan-1  C15  0.020
 TMJ  plan-1  C12  0.020
 TMJ  plan-1  C11  0.020
 TMJ  plan-1  CL1  0.020
 TMJ  plan-1  N2   0.020
 TMJ  plan-1  H13  0.020
 TMJ  plan-1  H15  0.020
 TMJ  plan-1  H12  0.020
 TMJ  plan-1  H11  0.020
 TMJ  plan-2  C1   0.020
 TMJ  plan-2  C6   0.020
 TMJ  plan-2  C4   0.020
 TMJ  plan-2  C3   0.020
 TMJ  plan-2  C8   0.020
 TMJ  plan-2  C9   0.020
 TMJ  plan-2  C7   0.020
 TMJ  plan-2  C5   0.020
 TMJ  plan-2  H6   0.020
 TMJ  plan-2  H9   0.020
 TMJ  plan-2  H7   0.020
 TMJ  plan-2  S1   0.020
 TMJ  plan-3  C10  0.020
 TMJ  plan-3  N2   0.020
 TMJ  plan-3  HN2  0.020
 TMJ  plan-3  S1   0.020

