# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 08:29:52 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[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
 UGQ  UGQ  2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline  ligand  37  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UGQ
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
 UGQ  C10  C  CH2   0  -0.342  -24.4020  -19.8867   1.9693
 UGQ  C13  C  CR6   0   0.040  -26.6493  -20.3213   0.2735
 UGQ  C15  C  CR16  0  -0.284  -27.8170  -20.5060  -0.4623
 UGQ  C17  C  CR16  0  -0.254  -27.1664  -18.7637  -1.9744
 UGQ  C20  C  CR16  0  -0.206  -24.3529  -22.3571  -1.2705
 UGQ  C21  C  CR16  0  -0.285  -23.9159  -22.0578  -2.5487
 UGQ  C03  C  CR6   0   0.109  -22.6166  -21.6047  -2.7806
 UGQ  C04  C  CR16  0  -0.286  -21.7565  -21.4753  -1.6927
 UGQ  C05  C  CR16  0  -0.222  -22.1782  -21.7666  -0.4045
 UGQ  C06  C  CR6   0  -0.226  -23.4805  -22.1986  -0.1995
 UGQ  C11  C  CH2   0  -0.513  -24.4437  -19.1423   0.6392
 UGQ  C12  C  CR6   0   0.096  -25.7318  -19.3465  -0.1133
 UGQ  C14  C  CH2   0  -0.366  -26.4072  -21.1667   1.4961
 UGQ  C16  C  CR16  0  -0.259  -28.0812  -19.7336  -1.5808
 UGQ  C18  C  CR16  0  -0.291  -26.0046  -18.5774  -1.2438
 UGQ  N09  N  N     0  -0.557  -25.0083  -21.2143   1.8899
 UGQ  O08  O  OS    0  -0.651  -24.9423  -23.6569   1.4093
 UGQ  O19  O  OS    0  -0.649  -22.9184  -22.4893   2.3334
 UGQ  S07  S  S     0   1.384  -24.0684  -22.4951   1.4446
 UGQ  H1   H  HCH2  0   0.280  -23.3819  -19.9638   2.3416
 UGQ  H2   H  HCH2  0   0.271  -24.9692  -19.3403   2.7261
 UGQ  H3   H  HCR6  0   0.248  -28.5221  -21.2707  -0.1560
 UGQ  H4   H  HCR6  0   0.251  -27.3596  -18.1548  -2.8482
 UGQ  H5   H  HCR6  0   0.282  -25.3646  -22.7115  -1.1226
 UGQ  H6   H  HCR6  0   0.262  -24.5959  -22.1836  -3.3822
 UGQ  H7   H  HCH3  0   0.257  -22.4389  -20.2130  -4.3960
 UGQ  H8   H  HCH3  0   0.250  -21.0872  -21.3297  -4.2704
 UGQ  H9   H  HCH3  0   0.250  -22.6379  -21.8787  -4.9153
 UGQ  H10  H  HCR6  0   0.262  -20.7382  -21.1417  -1.8510
 UGQ  H11  H  HCR6  0   0.280  -21.4915  -21.6551   0.4233
 UGQ  H12  H  HCH2  0   0.262  -23.6101  -19.4542   0.0053
 UGQ  H13  H  HCH2  0   0.267  -24.2891  -18.0780   0.8309
 UGQ  H14  H  HCH2  0   0.280  -26.9595  -20.7555   2.3472
 UGQ  H15  H  HCH2  0   0.284  -26.7892  -22.1753   1.3505
 UGQ  H16  H  HCR6  0   0.252  -28.9905  -19.8903  -2.1464
 UGQ  H17  H  HCR6  0   0.246  -25.2912  -17.8220  -1.5531
 UGQ  C02  C  CH3   0  -0.719  -22.1676  -21.2451  -4.1643

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
 UGQ  C02  C03  single    1.498  0.020  1.498
 UGQ  C03  C21  aromatic  1.395  0.020  1.395
 UGQ  C03  C04  aromatic  1.393  0.020  1.393
 UGQ  C21  C20  aromatic  1.384  0.020  1.384
 UGQ  C04  C05  aromatic  1.386  0.020  1.386
 UGQ  C20  C06  aromatic  1.390  0.020  1.390
 UGQ  C17  C18  aromatic  1.385  0.020  1.385
 UGQ  C17  C16  aromatic  1.390  0.020  1.390
 UGQ  C18  C12  aromatic  1.394  0.020  1.394
 UGQ  C16  C15  aromatic  1.385  0.020  1.385
 UGQ  C05  C06  aromatic  1.387  0.020  1.387
 UGQ  C06  S07  single    1.771  0.020  1.771
 UGQ  C12  C11  single    1.506  0.020  1.506
 UGQ  C12  C13  aromatic  1.393  0.020  1.393
 UGQ  C15  C13  aromatic  1.392  0.020  1.392
 UGQ  C11  C10  single    1.525  0.020  1.525
 UGQ  C13  C14  single    1.506  0.020  1.506
 UGQ  C14  N09  single    1.454  0.020  1.454
 UGQ  S07  O08  double    1.454  0.020  1.454
 UGQ  S07  N09  single    1.650  0.020  1.650
 UGQ  S07  O19  double    1.453  0.020  1.453
 UGQ  N09  C10  single    1.462  0.020  1.462
 UGQ  C10  H1   single    0.970  0.020  1.090
 UGQ  C10  H2   single    0.970  0.020  1.090
 UGQ  C15  H3   single    0.930  0.020  1.080
 UGQ  C17  H4   single    0.930  0.020  1.080
 UGQ  C20  H5   single    0.930  0.020  1.080
 UGQ  C21  H6   single    0.930  0.020  1.080
 UGQ  C02  H7   single    0.970  0.020  1.090
 UGQ  C02  H8   single    0.970  0.020  1.090
 UGQ  C02  H9   single    0.970  0.020  1.090
 UGQ  C04  H10  single    0.930  0.020  1.080
 UGQ  C05  H11  single    0.930  0.020  1.080
 UGQ  C11  H12  single    0.970  0.020  1.090
 UGQ  C11  H13  single    0.970  0.020  1.090
 UGQ  C14  H14  single    0.970  0.020  1.090
 UGQ  C14  H15  single    0.970  0.020  1.090
 UGQ  C16  H16  single    0.930  0.020  1.080
 UGQ  C18  H17  single    0.930  0.020  1.080

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
 UGQ  H2   C10  H1   106.56  3.000
 UGQ  H2   C10  N09  106.06  3.000
 UGQ  H1   C10  N09  110.06  3.000
 UGQ  H2   C10  C11  110.24  3.000
 UGQ  H1   C10  C11  111.00  3.000
 UGQ  N09  C10  C11  112.62  3.000
 UGQ  C14  C13  C12  120.81  3.000
 UGQ  C14  C13  C15  119.30  3.000
 UGQ  C12  C13  C15  119.89  3.000
 UGQ  H3   C15  C16  119.83  3.000
 UGQ  H3   C15  C13  119.31  3.000
 UGQ  C16  C15  C13  120.85  3.000
 UGQ  H4   C17  C18  120.00  3.000
 UGQ  H4   C17  C16  120.24  3.000
 UGQ  C18  C17  C16  119.76  3.000
 UGQ  H5   C20  C06  121.24  3.000
 UGQ  H5   C20  C21  119.50  3.000
 UGQ  C06  C20  C21  119.26  3.000
 UGQ  H6   C21  C03  119.63  3.000
 UGQ  H6   C21  C20  119.18  3.000
 UGQ  C03  C21  C20  121.19  3.000
 UGQ  C04  C03  C02  120.92  3.000
 UGQ  C04  C03  C21  118.38  3.000
 UGQ  C02  C03  C21  120.69  3.000
 UGQ  H10  C04  C05  119.11  3.000
 UGQ  H10  C04  C03  119.67  3.000
 UGQ  C05  C04  C03  121.22  3.000
 UGQ  H11  C05  C06  121.00  3.000
 UGQ  H11  C05  C04  119.77  3.000
 UGQ  C06  C05  C04  119.23  3.000
 UGQ  S07  C06  C05  120.06  3.000
 UGQ  S07  C06  C20  119.19  3.000
 UGQ  C05  C06  C20  120.71  3.000
 UGQ  H13  C11  H12  105.78  3.000
 UGQ  H13  C11  C12  109.93  3.000
 UGQ  H12  C11  C12  108.90  3.000
 UGQ  H13  C11  C10  108.58  3.000
 UGQ  H12  C11  C10  110.23  3.000
 UGQ  C12  C11  C10  113.15  3.000
 UGQ  C18  C12  C11  119.85  3.000
 UGQ  C11  C12  C13  121.29  3.000
 UGQ  C18  C12  C13  118.82  3.000
 UGQ  H15  C14  H14  105.96  3.000
 UGQ  H15  C14  N09  110.10  3.000
 UGQ  H14  C14  N09  106.69  3.000
 UGQ  H15  C14  C13  110.81  3.000
 UGQ  H14  C14  C13  109.82  3.000
 UGQ  N09  C14  C13  113.13  3.000
 UGQ  H16  C16  C17  120.39  3.000
 UGQ  H16  C16  C15  120.11  3.000
 UGQ  C17  C16  C15  119.49  3.000
 UGQ  H17  C18  C12  119.14  3.000
 UGQ  H17  C18  C17  119.69  3.000
 UGQ  C12  C18  C17  121.18  3.000
 UGQ  S07  N09  C14  120.02  3.000
 UGQ  S07  N09  C10  118.91  3.000
 UGQ  C14  N09  C10  112.59  3.000
 UGQ  O19  S07  O08  119.57  3.000
 UGQ  O19  S07  N09  106.42  3.000
 UGQ  O08  S07  N09  106.53  3.000
 UGQ  O19  S07  C06  107.72  3.000
 UGQ  N09  S07  C06  108.04  3.000
 UGQ  O08  S07  C06  108.10  3.000
 UGQ  H9   C02  H8   108.42  3.000
 UGQ  H9   C02  H7   107.23  3.000
 UGQ  H8   C02  H7   107.41  3.000
 UGQ  H9   C02  C03  111.57  3.000
 UGQ  H8   C02  C03  111.63  3.000
 UGQ  H7   C02  C03  110.38  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
 UGQ  CONST_01  C17  C18  C12  C13    0.00   0.0  0
 UGQ  CONST_02  C17  C16  C15  C13    0.00   0.0  0
 UGQ  CONST_03  C18  C17  C16  C15    0.00   0.0  0
 UGQ  CONST_04  C18  C12  C13  C15    0.00   0.0  0
 UGQ  CONST_05  C04  C03  C21  C20    0.00   0.0  0
 UGQ  CONST_06  C04  C05  C06  C20    0.00   0.0  0
 UGQ  CONST_07  C05  C04  C03  C21    0.00   0.0  0
 UGQ  CONST_08  C05  C06  C20  C21    0.00   0.0  0
 UGQ  CONST_09  C06  C20  C21  C03    0.00   0.0  0
 UGQ  CONST_10  C06  C05  C04  C03    0.00   0.0  0
 UGQ  CONST_11  C16  C17  C18  C12    0.00   0.0  0
 UGQ  CONST_12  C16  C15  C13  C12    0.00   0.0  0
 UGQ  CONST_13  C02  C03  C21  C20  180.00   0.0  0
 UGQ  CONST_14  S07  C06  C20  C21  180.00   0.0  0
 UGQ  CONST_15  C05  C04  C03  C02  180.00   0.0  0
 UGQ  CONST_16  S07  C06  C05  C04  180.00   0.0  0
 UGQ  CONST_17  H17  C18  C12  C13  180.00   0.0  0
 UGQ  CONST_18  H16  C16  C15  C13  180.00   0.0  0
 UGQ  CONST_19  H4   C17  C16  C15  180.00   0.0  0
 UGQ  CONST_20  H3   C15  C16  C17  180.00   0.0  0
 UGQ  CONST_21  H11  C05  C06  C20  180.00   0.0  0
 UGQ  CONST_22  H10  C04  C03  C21  180.00   0.0  0
 UGQ  CONST_23  H5   C20  C21  C03  180.00   0.0  0
 UGQ  CONST_24  H6   C21  C03  C04  180.00   0.0  0
 UGQ  Var_01    C18  C12  C11  C10  170.37  30.0  1
 UGQ  Var_02    C13  C14  N09  C10   49.63  30.0  1
 UGQ  Var_03    N09  C14  C13  C15  159.93  30.0  1
 UGQ  Var_04    C14  N09  C10  C11  -59.99  30.0  1
 UGQ  Var_05    N09  C10  C11  C12   39.34  30.0  1
 UGQ  Var_06    C06  S07  N09  C10  -62.14  30.0  2
 UGQ  Var_07    N09  S07  C06  C20  -75.20  30.0  2
 UGQ  Var_08    H7   C02  C03  C21   85.23  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
 UGQ  plan-1  C20  0.020
 UGQ  plan-1  C21  0.020
 UGQ  plan-1  C03  0.020
 UGQ  plan-1  C04  0.020
 UGQ  plan-1  C05  0.020
 UGQ  plan-1  C06  0.020
 UGQ  plan-1  S07  0.020
 UGQ  plan-1  H5   0.020
 UGQ  plan-1  H6   0.020
 UGQ  plan-1  H10  0.020
 UGQ  plan-1  H11  0.020
 UGQ  plan-1  C02  0.020
 UGQ  plan-2  C13  0.020
 UGQ  plan-2  C15  0.020
 UGQ  plan-2  C17  0.020
 UGQ  plan-2  C11  0.020
 UGQ  plan-2  C12  0.020
 UGQ  plan-2  C14  0.020
 UGQ  plan-2  C16  0.020
 UGQ  plan-2  C18  0.020
 UGQ  plan-2  H3   0.020
 UGQ  plan-2  H4   0.020
 UGQ  plan-2  H16  0.020
 UGQ  plan-2  H17  0.020

