# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:34:07 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)NCCC(F)(F)F
#
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
 FTS  FTS  (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide  ligand  38  22  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FTS
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
 FTS  C7    C  CR16  0  -0.273  -1.2135  -1.3662  -0.5550
 FTS  C8    C  CR6   0   0.062  -2.3636  -0.6307  -0.2949
 FTS  C1    C  CH2   0  -0.337  -3.4759  -0.6046  -1.3076
 FTS  N1    N  NH1   0  -0.610  -4.7147  -0.1565  -0.7085
 FTS  C2    C  CH1   0  -0.165  -4.5523   1.1262  -0.0498
 FTS  C10   C  CH2   0  -0.001  -5.8916   1.6807   0.3705
 FTS  F4    F  F     0  -0.378  -6.6799   1.9360  -0.7517
 FTS  C3    C  CH2   0  -0.489  -3.6886   0.9166   1.1874
 FTS  C9    C  CR6   0   0.096  -2.4612   0.1026   0.8879
 FTS  C4    C  CR16  0  -0.288  -1.4078   0.0701   1.8004
 FTS  C5    C  CR16  0  -0.236  -0.2647  -0.6677   1.5545
 FTS  C6    C  CR6   0  -0.206  -0.1771  -1.3808   0.3642
 FTS  S1    S  S     0   1.370   1.3028  -2.2721  -0.0167
 FTS  O1    O  OS    0  -0.653   1.9608  -2.6080   1.2347
 FTS  O2    O  OS    0  -0.653   0.9805  -3.3145  -0.9761
 FTS  N2    N  NC1   0  -0.727   2.2991  -1.2226  -0.8105
 FTS  C11   C  CH2   0  -0.300   2.7481  -0.0211  -0.1169
 FTS  C12   C  CH2   0  -0.646   3.9875   0.5096  -0.8280
 FTS  C13   C  CT    0   0.990   4.5344   1.7547  -0.1855
 FTS  F1    F  F     0  -0.312   4.8847   1.5559   1.0951
 FTS  F2    F  F     0  -0.307   5.6261   2.2013  -0.8211
 FTS  F3    F  F     0  -0.312   3.6472   2.7622  -0.1846
 FTS  H7    H  HCR6  0   0.276  -1.1453  -1.9335  -1.4756
 FTS  H11   H  HCH2  0   0.230  -3.1549   0.0306  -2.1490
 FTS  H12   H  HCH2  0   0.258  -3.6206  -1.6068  -1.7168
 FTS  HN1   H  HNH1  0   0.362  -5.4181  -0.0906  -1.4328
 FTS  H2    H  HCH1  0   0.226  -4.0576   1.8675  -0.7008
 FTS  H101  H  HCH2  0   0.208  -6.4240   0.9654   1.0010
 FTS  H102  H  HCH2  0   0.217  -5.7649   2.6171   0.9166
 FTS  H31   H  HCH2  0   0.261  -3.3945   1.8795   1.6108
 FTS  H32   H  HCH2  0   0.259  -4.2742   0.4019   1.9573
 FTS  H4    H  HCR6  0   0.262  -1.4835   0.6351   2.7217
 FTS  H5    H  HCR6  0   0.284   0.5357  -0.6844   2.2814
 FTS  HN2   H  HNC1  0   0.414   1.9741  -1.0468  -1.7564
 FTS  H111  H  HCH2  0   0.261   1.9627   0.7391  -0.0856
 FTS  H112  H  HCH2  0   0.276   2.9960  -0.2900   0.9087
 FTS  H121  H  HCH2  0   0.294   4.7677  -0.2532  -0.8271
 FTS  H122  H  HCH2  0   0.289   3.7565   0.7423  -1.8700

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
 FTS  C7   C8    aromatic  1.390  0.020  1.390
 FTS  C7   C6    aromatic  1.385  0.020  1.385
 FTS  C7   H7    single    0.930  0.020  1.080
 FTS  C8   C1    single    1.504  0.020  1.504
 FTS  C8   C9    aromatic  1.395  0.020  1.395
 FTS  C1   N1    single    1.447  0.020  1.447
 FTS  C1   H11   single    0.970  0.020  1.090
 FTS  C1   H12   single    0.970  0.020  1.090
 FTS  N1   C2    single    1.451  0.020  1.451
 FTS  N1   HN1   single    0.890  0.020  1.040
 FTS  C2   C10   single    1.509  0.020  1.509
 FTS  C2   C3    single    1.523  0.020  1.523
 FTS  C2   H2    single    0.970  0.020  1.090
 FTS  C10  F4    single    1.395  0.020  1.395
 FTS  C10  H101  single    0.970  0.020  1.090
 FTS  C10  H102  single    0.970  0.020  1.090
 FTS  C3   C9    single    1.503  0.020  1.503
 FTS  C3   H31   single    0.970  0.020  1.090
 FTS  C3   H32   single    0.970  0.020  1.090
 FTS  C9   C4    aromatic  1.394  0.020  1.394
 FTS  C4   C5    aromatic  1.383  0.020  1.383
 FTS  C4   H4    single    0.930  0.020  1.080
 FTS  C5   C6    aromatic  1.390  0.020  1.390
 FTS  C5   H5    single    0.930  0.020  1.080
 FTS  C6   S1    single    1.769  0.020  1.769
 FTS  S1   O1    double    1.453  0.020  1.453
 FTS  S1   O2    double    1.453  0.020  1.453
 FTS  S1   N2    single    1.651  0.020  1.651
 FTS  N2   C11   single    1.458  0.020  1.458
 FTS  N2   HN2   single    0.890  0.020  1.040
 FTS  C11  C12   single    1.524  0.020  1.524
 FTS  C11  H111  single    0.970  0.020  1.090
 FTS  C11  H112  single    0.970  0.020  1.090
 FTS  C12  C13   single    1.504  0.020  1.504
 FTS  C12  H121  single    0.970  0.020  1.090
 FTS  C12  H122  single    0.970  0.020  1.090
 FTS  C13  F1    single    1.342  0.020  1.342
 FTS  C13  F2    single    1.340  0.020  1.340
 FTS  C13  F3    single    1.343  0.020  1.343

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
 FTS  H7    C7   C6    120.74  3.000
 FTS  H7    C7   C8    119.22  3.000
 FTS  C6    C7   C8    120.03  3.000
 FTS  C9    C8   C1    120.66  3.000
 FTS  C9    C8   C7    119.65  3.000
 FTS  C1    C8   C7    119.67  3.000
 FTS  H12   C1   H11   106.35  3.000
 FTS  H12   C1   N1    109.02  3.000
 FTS  H11   C1   N1    112.76  3.000
 FTS  H12   C1   C8    109.53  3.000
 FTS  H11   C1   C8    107.98  3.000
 FTS  N1    C1   C8    111.07  3.000
 FTS  HN1   N1   C2    110.20  3.000
 FTS  HN1   N1   C1    108.59  3.000
 FTS  C2    N1   C1    111.46  3.000
 FTS  H2    C2   C3    108.50  3.000
 FTS  H2    C2   C10   108.37  3.000
 FTS  C3    C2   C10   109.12  3.000
 FTS  H2    C2   N1    112.09  3.000
 FTS  C3    C2   N1    108.09  3.000
 FTS  C10   C2   N1    110.61  3.000
 FTS  H102  C10  H101  109.25  3.000
 FTS  H102  C10  F4    108.12  3.000
 FTS  H101  C10  F4    107.99  3.000
 FTS  H102  C10  C2    110.59  3.000
 FTS  H101  C10  C2    110.66  3.000
 FTS  F4    C10  C2    110.16  3.000
 FTS  H32   C3   H31   106.60  3.000
 FTS  H32   C3   C9    108.79  3.000
 FTS  H31   C3   C9    109.56  3.000
 FTS  H32   C3   C2    109.41  3.000
 FTS  H31   C3   C2    110.25  3.000
 FTS  C9    C3   C2    112.07  3.000
 FTS  C4    C9   C3    119.95  3.000
 FTS  C4    C9   C8    119.33  3.000
 FTS  C3    C9   C8    120.72  3.000
 FTS  H4    C4   C5    119.17  3.000
 FTS  H4    C4   C9    119.45  3.000
 FTS  C5    C4   C9    121.38  3.000
 FTS  H5    C5   C6    121.39  3.000
 FTS  H5    C5   C4    120.04  3.000
 FTS  C6    C5   C4    118.56  3.000
 FTS  S1    C6   C5    119.70  3.000
 FTS  S1    C6   C7    119.23  3.000
 FTS  C5    C6   C7    121.03  3.000
 FTS  N2    S1   O2    105.82  3.000
 FTS  N2    S1   O1    106.72  3.000
 FTS  O2    S1   O1    120.21  3.000
 FTS  N2    S1   C6    106.75  3.000
 FTS  O2    S1   C6    108.55  3.000
 FTS  O1    S1   C6    108.05  3.000
 FTS  HN2   N2   C11   113.52  3.000
 FTS  HN2   N2   S1    111.39  3.000
 FTS  C11   N2   S1    118.76  3.000
 FTS  H112  C11  H111  107.95  3.000
 FTS  H112  C11  C12   109.89  3.000
 FTS  H111  C11  C12   110.81  3.000
 FTS  H112  C11  N2    108.34  3.000
 FTS  H111  C11  N2    111.43  3.000
 FTS  C12   C11  N2    108.38  3.000
 FTS  H122  C12  H121  107.52  3.000
 FTS  H122  C12  C13   107.94  3.000
 FTS  H121  C12  C13   108.57  3.000
 FTS  H122  C12  C11   110.31  3.000
 FTS  H121  C12  C11   109.73  3.000
 FTS  C13   C12  C11   112.61  3.000
 FTS  F3    C13  F2    106.77  3.000
 FTS  F3    C13  F1    106.44  3.000
 FTS  F2    C13  F1    106.82  3.000
 FTS  F3    C13  C12   112.41  3.000
 FTS  F2    C13  C12   111.68  3.000
 FTS  F1    C13  C12   112.32  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
 FTS  CONST_01  C4   C9   C8   C7      0.00   0.0  0
 FTS  CONST_02  C4   C5   C6   C7      0.00   0.0  0
 FTS  CONST_03  C5   C6   C7   C8      0.00   0.0  0
 FTS  CONST_04  C5   C4   C9   C8      0.00   0.0  0
 FTS  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 FTS  CONST_06  C6   C5   C4   C9      0.00   0.0  0
 FTS  CONST_07  S1   C6   C7   C8    180.00   0.0  0
 FTS  CONST_08  S1   C6   C5   C4    180.00   0.0  0
 FTS  CONST_09  H5   C5   C6   C7    180.00   0.0  0
 FTS  CONST_10  H4   C4   C9   C8    180.00   0.0  0
 FTS  CONST_11  H7   C7   C8   C1      0.00   0.0  0
 FTS  Var_01    N1   C1   C8   C7    162.15  30.0  1
 FTS  Var_02    C2   N1   C1   C8     54.48  30.0  1
 FTS  Var_03    C2   C3   C9   C8    -15.30  30.0  1
 FTS  Var_04    O1   S1   C6   C7   -156.56  30.0  2
 FTS  Var_05    C11  N2   S1   C6     61.65  30.0  3
 FTS  Var_06    C12  C11  N2   S1    160.63  30.0  3
 FTS  Var_07    C13  C12  C11  N2   -179.91  30.0  3
 FTS  Var_08    F1   C13  C12  C11    59.73  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
 FTS  chir_01  C2  N1  C10  C3  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
 FTS  plan-1  C7  0.020
 FTS  plan-1  C8  0.020
 FTS  plan-1  C1  0.020
 FTS  plan-1  C3  0.020
 FTS  plan-1  C9  0.020
 FTS  plan-1  C4  0.020
 FTS  plan-1  C5  0.020
 FTS  plan-1  C6  0.020
 FTS  plan-1  S1  0.020
 FTS  plan-1  H7  0.020
 FTS  plan-1  H4  0.020
 FTS  plan-1  H5  0.020

