# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 05:54:56 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
#
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
 0T0  0T0  3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide  ligand  41  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0T0
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
 0T0  CAN  C  CH2   0  -0.336  -1.1004   1.1993  -0.7269
 0T0  CAM  C  CH2   0  -0.483  -2.4258   1.9260  -0.6083
 0T0  CAT  C  CR6   0   0.076  -3.3890   1.1975   0.2866
 0T0  CAJ  C  CR16  0  -0.297  -4.4998   1.8559   0.8128
 0T0  CAE  C  CR16  0  -0.255  -5.4015   1.1961   1.6307
 0T0  CAF  C  CR16  0  -0.261  -5.2000  -0.1456   1.9356
 0T0  CAK  C  CR16  0  -0.284  -4.1009  -0.8082   1.4163
 0T0  CAU  C  CR6   0   0.052  -3.1940  -0.1474   0.5901
 0T0  CAO  C  CH2   0  -0.340  -2.0004  -0.9097   0.0751
 0T0  NAV  N  N     0  -0.575  -1.3789  -0.2041  -1.0416
 0T0  SAW  S  S     0   1.379  -0.2152  -1.0354  -1.8728
 0T0  OAC  O  OS    0  -0.647  -0.7438  -2.3632  -2.1324
 0T0  OAD  O  OS    0  -0.644   0.1968  -0.1949  -2.9831
 0T0  CAS  C  CR6   0  -0.178   1.1563  -1.1946  -0.7590
 0T0  CAL  C  CR16  0  -0.257   2.1084  -0.1883  -0.7145
 0T0  CAI  C  CR16  0  -0.234   1.2259  -2.2956   0.0866
 0T0  CAG  C  CR16  0  -0.230   2.2698  -2.3750   0.9938
 0T0  CAH  C  CR16  0  -0.273   3.2191  -1.3657   1.0597
 0T0  CAR  C  CR6   0  -0.017   3.1425  -0.2632   0.2125
 0T0  CAQ  C  C     0   0.540   4.1545   0.8432   0.2112
 0T0  OAB  O  O     0  -0.487   4.3188   1.5387  -0.7827
 0T0  NAP  N  NH1   0  -0.640   4.8463   1.0233   1.3414
 0T0  CAA  C  CH3   0  -0.515   5.8549   2.0503   1.4635
 0T0  H1   H  HCH2  0   0.283  -0.5075   1.6524  -1.5180
 0T0  H2   H  HCH2  0   0.249  -0.5296   1.2720   0.2070
 0T0  H3   H  HCH2  0   0.262  -2.2464   2.9341  -0.2295
 0T0  H4   H  HCH2  0   0.262  -2.8612   2.0396  -1.6049
 0T0  H5   H  HCR6  0   0.251  -4.6534   2.9025   0.5762
 0T0  H6   H  HCR6  0   0.255  -6.2565   1.7245   2.0318
 0T0  H7   H  HCR6  0   0.256  -5.8979  -0.6728   2.5729
 0T0  H8   H  HCR6  0   0.252  -3.9422  -1.8541   1.6526
 0T0  H9   H  HCH2  0   0.259  -1.2842  -1.0461   0.8983
 0T0  H10  H  HCH2  0   0.288  -2.3167  -1.8990  -0.2515
 0T0  H11  H  HCR6  0   0.287   2.0642   0.6515  -1.3948
 0T0  H12  H  HCR6  0   0.294   0.4914  -3.0876   0.0370
 0T0  H13  H  HCR6  0   0.283   2.3488  -3.2325   1.6473
 0T0  H14  H  HCR6  0   0.274   4.0322  -1.4708   1.7658
 0T0  H15  H  HNH1  0   0.414   4.6134   0.4960   2.1653
 0T0  H16  H  HCH3  0   0.243   6.6375   1.9275   0.7154
 0T0  H17  H  HCH3  0   0.241   5.4306   3.0495   1.3573
 0T0  H18  H  HCH3  0   0.254   6.3060   1.9715   2.4480

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
 0T0  CAA  NAP  single    1.445  0.020  1.445
 0T0  NAP  CAQ  single    1.337  0.020  1.337
 0T0  CAQ  OAB  double    1.224  0.020  1.224
 0T0  CAQ  CAR  single    1.499  0.020  1.499
 0T0  CAE  CAJ  aromatic  1.385  0.020  1.385
 0T0  CAE  CAF  aromatic  1.391  0.020  1.391
 0T0  CAJ  CAT  aromatic  1.394  0.020  1.394
 0T0  CAR  CAH  aromatic  1.393  0.020  1.393
 0T0  CAR  CAL  aromatic  1.391  0.020  1.391
 0T0  CAH  CAG  aromatic  1.387  0.020  1.387
 0T0  CAF  CAK  aromatic  1.385  0.020  1.385
 0T0  CAT  CAM  single    1.503  0.020  1.503
 0T0  CAT  CAU  aromatic  1.393  0.020  1.393
 0T0  CAM  CAN  single    1.516  0.020  1.516
 0T0  CAN  NAV  single    1.465  0.020  1.465
 0T0  CAK  CAU  aromatic  1.393  0.020  1.393
 0T0  CAL  CAS  aromatic  1.386  0.020  1.386
 0T0  CAG  CAI  aromatic  1.385  0.020  1.385
 0T0  CAU  CAO  single    1.507  0.020  1.507
 0T0  NAV  CAO  single    1.460  0.020  1.460
 0T0  NAV  SAW  single    1.654  0.020  1.654
 0T0  CAS  CAI  aromatic  1.390  0.020  1.390
 0T0  CAS  SAW  single    1.774  0.020  1.774
 0T0  SAW  OAC  double    1.453  0.020  1.453
 0T0  SAW  OAD  double    1.452  0.020  1.452
 0T0  CAN  H1   single    0.970  0.020  1.090
 0T0  CAN  H2   single    0.970  0.020  1.090
 0T0  CAM  H3   single    0.970  0.020  1.090
 0T0  CAM  H4   single    0.970  0.020  1.090
 0T0  CAJ  H5   single    0.930  0.020  1.080
 0T0  CAE  H6   single    0.930  0.020  1.080
 0T0  CAF  H7   single    0.930  0.020  1.080
 0T0  CAK  H8   single    0.930  0.020  1.080
 0T0  CAO  H9   single    0.970  0.020  1.090
 0T0  CAO  H10  single    0.970  0.020  1.090
 0T0  CAL  H11  single    0.930  0.020  1.080
 0T0  CAI  H12  single    0.930  0.020  1.080
 0T0  CAG  H13  single    0.930  0.020  1.080
 0T0  CAH  H14  single    0.930  0.020  1.080
 0T0  NAP  H15  single    0.860  0.020  1.020
 0T0  CAA  H16  single    0.970  0.020  1.090
 0T0  CAA  H17  single    0.970  0.020  1.090
 0T0  CAA  H18  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
 0T0  H2   CAN  H1   107.94  3.000
 0T0  H2   CAN  NAV  110.20  3.000
 0T0  H1   CAN  NAV  110.28  3.000
 0T0  H2   CAN  CAM  110.88  3.000
 0T0  H1   CAN  CAM  109.50  3.000
 0T0  NAV  CAN  CAM  108.05  3.000
 0T0  H4   CAM  H3   106.60  3.000
 0T0  H4   CAM  CAT  109.74  3.000
 0T0  H3   CAM  CAT  110.25  3.000
 0T0  H4   CAM  CAN  109.06  3.000
 0T0  H3   CAM  CAN  109.04  3.000
 0T0  CAT  CAM  CAN  111.99  3.000
 0T0  CAU  CAT  CAJ  119.04  3.000
 0T0  CAU  CAT  CAM  120.54  3.000
 0T0  CAJ  CAT  CAM  120.42  3.000
 0T0  H5   CAJ  CAE  119.79  3.000
 0T0  H5   CAJ  CAT  119.10  3.000
 0T0  CAE  CAJ  CAT  121.11  3.000
 0T0  H6   CAE  CAF  120.29  3.000
 0T0  H6   CAE  CAJ  120.05  3.000
 0T0  CAF  CAE  CAJ  119.67  3.000
 0T0  H7   CAF  CAK  119.98  3.000
 0T0  H7   CAF  CAE  120.38  3.000
 0T0  CAK  CAF  CAE  119.64  3.000
 0T0  H8   CAK  CAU  119.45  3.000
 0T0  H8   CAK  CAF  119.75  3.000
 0T0  CAU  CAK  CAF  120.81  3.000
 0T0  CAO  CAU  CAK  118.57  3.000
 0T0  CAO  CAU  CAT  121.67  3.000
 0T0  CAK  CAU  CAT  119.74  3.000
 0T0  H10  CAO  H9   107.52  3.000
 0T0  H10  CAO  NAV  109.48  3.000
 0T0  H9   CAO  NAV  110.81  3.000
 0T0  H10  CAO  CAU  109.39  3.000
 0T0  H9   CAO  CAU  108.83  3.000
 0T0  NAV  CAO  CAU  110.74  3.000
 0T0  SAW  NAV  CAO  116.17  3.000
 0T0  SAW  NAV  CAN  117.10  3.000
 0T0  CAO  NAV  CAN  112.31  3.000
 0T0  CAS  SAW  OAD  108.22  3.000
 0T0  OAD  SAW  OAC  119.72  3.000
 0T0  CAS  SAW  OAC  108.15  3.000
 0T0  OAD  SAW  NAV  107.03  3.000
 0T0  OAC  SAW  NAV  107.05  3.000
 0T0  CAS  SAW  NAV  105.87  3.000
 0T0  CAI  CAS  CAL  121.41  3.000
 0T0  CAI  CAS  SAW  119.46  3.000
 0T0  CAL  CAS  SAW  119.08  3.000
 0T0  H11  CAL  CAR  119.44  3.000
 0T0  H11  CAL  CAS  121.02  3.000
 0T0  CAR  CAL  CAS  119.54  3.000
 0T0  H12  CAI  CAG  120.00  3.000
 0T0  H12  CAI  CAS  121.21  3.000
 0T0  CAG  CAI  CAS  118.79  3.000
 0T0  H13  CAG  CAH  119.90  3.000
 0T0  H13  CAG  CAI  119.76  3.000
 0T0  CAH  CAG  CAI  120.34  3.000
 0T0  H14  CAH  CAR  121.01  3.000
 0T0  H14  CAH  CAG  118.33  3.000
 0T0  CAR  CAH  CAG  120.63  3.000
 0T0  CAQ  CAR  CAH  123.20  3.000
 0T0  CAH  CAR  CAL  119.28  3.000
 0T0  CAQ  CAR  CAL  117.48  3.000
 0T0  NAP  CAQ  OAB  122.70  3.000
 0T0  OAB  CAQ  CAR  120.69  3.000
 0T0  NAP  CAQ  CAR  116.60  3.000
 0T0  H15  NAP  CAA  117.73  3.000
 0T0  H15  NAP  CAQ  120.14  3.000
 0T0  CAA  NAP  CAQ  121.89  3.000
 0T0  H18  CAA  H17  108.44  3.000
 0T0  H18  CAA  H16  108.42  3.000
 0T0  H17  CAA  H16  108.41  3.000
 0T0  H18  CAA  NAP  108.37  3.000
 0T0  H17  CAA  NAP  111.80  3.000
 0T0  H16  CAA  NAP  111.31  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
 0T0  CONST_01  CAF  CAE  CAJ  CAT    0.00   0.0  0
 0T0  CONST_02  CAF  CAK  CAU  CAT    0.00   0.0  0
 0T0  CONST_03  CAK  CAF  CAE  CAJ    0.00   0.0  0
 0T0  CONST_04  CAK  CAU  CAT  CAJ    0.00   0.0  0
 0T0  CONST_05  CAU  CAT  CAJ  CAE    0.00   0.0  0
 0T0  CONST_06  CAU  CAK  CAF  CAE    0.00   0.0  0
 0T0  CONST_07  CAH  CAR  CAL  CAS    0.00   0.0  0
 0T0  CONST_08  CAH  CAG  CAI  CAS    0.00   0.0  0
 0T0  CONST_09  CAG  CAH  CAR  CAL    0.00   0.0  0
 0T0  CONST_10  CAG  CAI  CAS  CAL    0.00   0.0  0
 0T0  CONST_11  CAR  CAH  CAG  CAI    0.00   0.0  0
 0T0  CONST_12  CAR  CAL  CAS  CAI    0.00   0.0  0
 0T0  CONST_13  CAR  CAL  CAS  SAW  180.00   0.0  0
 0T0  CONST_14  CAG  CAI  CAS  SAW  180.00   0.0  0
 0T0  CONST_15  CAQ  CAR  CAL  CAS  180.00   0.0  0
 0T0  CONST_16  CAQ  CAR  CAH  CAG  180.00   0.0  0
 0T0  CONST_17  H5   CAJ  CAT  CAM    0.00   0.0  0
 0T0  CONST_18  H6   CAE  CAJ  CAT  180.00   0.0  0
 0T0  CONST_19  H8   CAK  CAU  CAT  180.00   0.0  0
 0T0  CONST_20  H7   CAF  CAE  CAJ  180.00   0.0  0
 0T0  CONST_21  H13  CAG  CAI  CAS  180.00   0.0  0
 0T0  CONST_22  H14  CAH  CAR  CAL  180.00   0.0  0
 0T0  CONST_23  H12  CAI  CAS  CAL  180.00   0.0  0
 0T0  CONST_24  H11  CAL  CAS  CAI  180.00   0.0  0
 0T0  CONST_25  CAA  NAP  CAQ  CAR  180.00   0.0  0
 0T0  CONST_26  H15  NAP  CAQ  CAR    0.00   0.0  0
 0T0  CONST_27  CAA  NAP  CAQ  OAB    0.00   0.0  0
 0T0  Var_01    CAJ  CAT  CAM  CAN  162.51  30.0  1
 0T0  Var_02    CAU  CAO  NAV  CAN   51.22  30.0  1
 0T0  Var_03    CAO  NAV  CAN  CAM  -68.81  30.0  1
 0T0  Var_04    NAV  CAN  CAM  CAT   49.35  30.0  1
 0T0  Var_05    NAV  CAO  CAU  CAT  -17.32  30.0  1
 0T0  Var_06    CAS  SAW  NAV  CAN   68.02  30.0  3
 0T0  Var_07    CAL  CAS  SAW  NAV  -87.91  30.0  2
 0T0  Var_08    NAP  CAQ  CAR  CAL  157.73  30.0  2
 0T0  Var_09    H16  CAA  NAP  CAQ  -58.28  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
 0T0  plan-1  SAW  0.020
 0T0  plan-1  CAS  0.020
 0T0  plan-1  CAL  0.020
 0T0  plan-1  CAI  0.020
 0T0  plan-1  CAG  0.020
 0T0  plan-1  CAH  0.020
 0T0  plan-1  CAR  0.020
 0T0  plan-1  CAQ  0.020
 0T0  plan-1  H11  0.020
 0T0  plan-1  H12  0.020
 0T0  plan-1  H13  0.020
 0T0  plan-1  H14  0.020
 0T0  plan-2  CAM  0.020
 0T0  plan-2  CAT  0.020
 0T0  plan-2  CAJ  0.020
 0T0  plan-2  CAE  0.020
 0T0  plan-2  CAF  0.020
 0T0  plan-2  CAK  0.020
 0T0  plan-2  CAU  0.020
 0T0  plan-2  CAO  0.020
 0T0  plan-2  H5   0.020
 0T0  plan-2  H6   0.020
 0T0  plan-2  H7   0.020
 0T0  plan-2  H8   0.020
 0T0  plan-3  CAR  0.020
 0T0  plan-3  CAQ  0.020
 0T0  plan-3  OAB  0.020
 0T0  plan-3  NAP  0.020
 0T0  plan-3  CAA  0.020
 0T0  plan-3  H15  0.020

