# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:35:20 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-(4-methylphenyl)sulfonylmorpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)N2CCOCC2
#
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
 TZK  TZK  "4-(4-methylphenyl)sulfonylmorpholine"
  ligand  31  16  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TZK
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
 TZK  C01  C  CH3   0  -0.720  -19.8927  -20.9745   4.3663
 TZK  C02  C  CR6   0   0.111  -18.9137  -20.9506   3.2325
 TZK  C03  C  CR16  0  -0.283  -18.9103  -19.8976   2.3176
 TZK  C04  C  CR16  0  -0.219  -18.0333  -19.8800   1.2473
 TZK  C05  C  CR6   0  -0.217  -17.1383  -20.9315   1.0836
 TZK  C09  C  CH2   0  -0.380  -18.0341  -20.9027  -2.1390
 TZK  C10  C  CH2   0  -0.136  -18.2246  -21.4115  -3.5660
 TZK  C12  C  CH2   0  -0.222  -18.2341  -23.4836  -2.4691
 TZK  C13  C  CH2   0  -0.292  -17.1867  -23.0925  -1.4291
 TZK  C15  C  CR16  0  -0.218  -17.1133  -21.9861   1.9877
 TZK  C16  C  CR16  0  -0.290  -18.0010  -21.9870   3.0521
 TZK  N08  N  N     0  -0.575  -16.9322  -21.6502  -1.5451
 TZK  O07  O  OS    0  -0.649  -14.9543  -21.8331  -0.0418
 TZK  O11  O  O2    0  -0.479  -18.0084  -22.8042  -3.6771
 TZK  O14  O  OS    0  -0.647  -15.8157  -19.5718  -0.7192
 TZK  S06  S  S     0   1.380  -16.0708  -20.9475  -0.3268
 TZK  H1   H  HCH3  0   0.257  -20.8513  -21.3786   4.0347
 TZK  H2   H  HCH3  0   0.250  -19.5420  -21.5986   5.1869
 TZK  H3   H  HCH3  0   0.250  -20.0808  -19.9732   4.7524
 TZK  H4   H  HCR6  0   0.262  -19.6015  -19.0740   2.4479
 TZK  H5   H  HCR6  0   0.281  -18.0486  -19.0470   0.5573
 TZK  H7   H  HCH2  0   0.255  -18.9509  -21.0069  -1.5478
 TZK  H8   H  HCH2  0   0.231  -17.5075  -20.9253  -4.2301
 TZK  H9   H  HCH2  0   0.217  -19.2327  -21.1404  -3.9021
 TZK  H10  H  HCH2  0   0.224  -19.2461  -23.3021  -2.0875
 TZK  H11  H  HCH2  0   0.264  -18.1559  -24.5528  -2.6674
 TZK  H12  H  HCH2  0   0.245  -17.5609  -23.3736  -0.4375
 TZK  H13  H  HCH2  0   0.264  -16.2562  -23.6302  -1.6056
 TZK  H14  H  HCR6  0   0.282  -16.4073  -22.7981   1.8776
 TZK  H15  H  HCR6  0   0.263  -17.9753  -22.8093   3.7565
 TZK  H6   H  HCH2  0   0.291  -17.7944  -19.8423  -2.1792

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
 TZK  C10  O11  single    1.414  0.020  1.414
 TZK  C10  C09  single    1.527  0.020  1.527
 TZK  O11  C12  single    1.404  0.020  1.404
 TZK  C12  C13  single    1.527  0.020  1.527
 TZK  C09  N08  single    1.458  0.020  1.458
 TZK  N08  C13  single    1.469  0.020  1.469
 TZK  N08  S06  single    1.649  0.020  1.649
 TZK  O14  S06  double    1.453  0.020  1.453
 TZK  S06  O07  double    1.453  0.020  1.453
 TZK  S06  C05  single    1.769  0.020  1.769
 TZK  C05  C04  aromatic  1.390  0.020  1.390
 TZK  C05  C15  aromatic  1.389  0.020  1.389
 TZK  C04  C03  aromatic  1.384  0.020  1.384
 TZK  C15  C16  aromatic  1.386  0.020  1.386
 TZK  C03  C02  aromatic  1.395  0.020  1.395
 TZK  C16  C02  aromatic  1.393  0.020  1.393
 TZK  C02  C01  single    1.498  0.020  1.498
 TZK  C01  H1   single    0.970  0.020  1.090
 TZK  C01  H2   single    0.970  0.020  1.090
 TZK  C01  H3   single    0.970  0.020  1.090
 TZK  C03  H4   single    0.930  0.020  1.080
 TZK  C04  H5   single    0.930  0.020  1.080
 TZK  C09  H6   single    0.970  0.020  1.090
 TZK  C09  H7   single    0.970  0.020  1.090
 TZK  C10  H8   single    0.970  0.020  1.090
 TZK  C10  H9   single    0.970  0.020  1.090
 TZK  C12  H10  single    0.970  0.020  1.090
 TZK  C12  H11  single    0.970  0.020  1.090
 TZK  C13  H12  single    0.970  0.020  1.090
 TZK  C13  H13  single    0.970  0.020  1.090
 TZK  C15  H14  single    0.930  0.020  1.080
 TZK  C16  H15  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
 TZK  H3   C01  H2   108.38  3.000
 TZK  H3   C01  H1   107.23  3.000
 TZK  H2   C01  H1   107.43  3.000
 TZK  H3   C01  C02  111.49  3.000
 TZK  H2   C01  C02  111.65  3.000
 TZK  H1   C01  C02  110.47  3.000
 TZK  C16  C02  C03  118.37  3.000
 TZK  C16  C02  C01  120.95  3.000
 TZK  C03  C02  C01  120.66  3.000
 TZK  H4   C03  C04  119.19  3.000
 TZK  H4   C03  C02  119.58  3.000
 TZK  C04  C03  C02  121.23  3.000
 TZK  H5   C04  C05  121.09  3.000
 TZK  H5   C04  C03  119.61  3.000
 TZK  C05  C04  C03  119.30  3.000
 TZK  S06  C05  C15  120.07  3.000
 TZK  C15  C05  C04  120.60  3.000
 TZK  S06  C05  C04  119.29  3.000
 TZK  H7   C09  H6   107.28  3.000
 TZK  H7   C09  N08  111.33  3.000
 TZK  H6   C09  N08  110.38  3.000
 TZK  H7   C09  C10  111.60  3.000
 TZK  H6   C09  C10  108.52  3.000
 TZK  N08  C09  C10  107.71  3.000
 TZK  H9   C10  H8   107.90  3.000
 TZK  H9   C10  O11  111.10  3.000
 TZK  H8   C10  O11  106.89  3.000
 TZK  H9   C10  C09  108.59  3.000
 TZK  H8   C10  C09  109.77  3.000
 TZK  O11  C10  C09  112.50  3.000
 TZK  H11  C12  H10  106.97  3.000
 TZK  H11  C12  O11  107.85  3.000
 TZK  H10  C12  O11  111.56  3.000
 TZK  H11  C12  C13  109.02  3.000
 TZK  H10  C12  C13  110.71  3.000
 TZK  O11  C12  C13  110.59  3.000
 TZK  H13  C13  H12  108.16  3.000
 TZK  H13  C13  N08  108.90  3.000
 TZK  H12  C13  N08  112.46  3.000
 TZK  H13  C13  C12  110.44  3.000
 TZK  H12  C13  C12  108.43  3.000
 TZK  N08  C13  C12  108.45  3.000
 TZK  H14  C15  C16  119.72  3.000
 TZK  H14  C15  C05  121.02  3.000
 TZK  C16  C15  C05  119.26  3.000
 TZK  H15  C16  C15  119.00  3.000
 TZK  H15  C16  C02  119.75  3.000
 TZK  C15  C16  C02  121.25  3.000
 TZK  S06  N08  C13  116.77  3.000
 TZK  S06  N08  C09  118.50  3.000
 TZK  C13  N08  C09  113.87  3.000
 TZK  C12  O11  C10  112.61  3.000
 TZK  O14  S06  O07  119.67  3.000
 TZK  O07  S06  N08  106.65  3.000
 TZK  O14  S06  N08  107.19  3.000
 TZK  O07  S06  C05  108.23  3.000
 TZK  O14  S06  C05  108.22  3.000
 TZK  N08  S06  C05  106.12  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
 TZK  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 TZK  CONST_02  C05  C15  C16  C02     0.00   0.0  0
 TZK  CONST_03  C15  C05  C04  C03     0.00   0.0  0
 TZK  CONST_04  C15  C16  C02  C03     0.00   0.0  0
 TZK  CONST_05  C16  C15  C05  C04     0.00   0.0  0
 TZK  CONST_06  C16  C02  C03  C04     0.00   0.0  0
 TZK  CONST_07  C04  C03  C02  C01   180.00   0.0  0
 TZK  CONST_08  C15  C16  C02  C01   180.00   0.0  0
 TZK  CONST_09  S06  C05  C04  C03   180.00   0.0  0
 TZK  CONST_10  S06  C05  C15  C16   180.00   0.0  0
 TZK  CONST_11  H5   C04  C03  C02   180.00   0.0  0
 TZK  CONST_12  H14  C15  C16  C02   180.00   0.0  0
 TZK  CONST_13  H15  C16  C02  C03   180.00   0.0  0
 TZK  CONST_14  H14  C15  C05  C04   180.00   0.0  0
 TZK  CONST_15  H4   C03  C04  C05   180.00   0.0  0
 TZK  CONST_16  H15  C16  C15  C05   180.00   0.0  0
 TZK  CONST_17  H5   C04  C05  C15   180.00   0.0  0
 TZK  CONST_18  H4   C03  C02  C16   180.00   0.0  0
 TZK  Var_01    C12  O11  C10  C09    25.51  30.0  1
 TZK  Var_02    C12  C13  N08  C09    23.99  30.0  1
 TZK  Var_03    C13  C12  O11  C10   -67.11  30.0  1
 TZK  Var_04    C13  N08  C09  C10   -62.81  30.0  1
 TZK  Var_05    O11  C10  C09  N08    36.77  30.0  1
 TZK  Var_06    O11  C12  C13  N08    39.81  30.0  1
 TZK  Var_07    N08  S06  C05  C04   -85.70  30.0  1
 TZK  Var_08    C09  N08  S06  C05    71.46  30.0  2
 TZK  Var_09    C13  N08  S06  C05   -70.69  30.0  2
 TZK  Var_10    S06  N08  C09  C10   153.99  30.0  1
 TZK  Var_11    S06  N08  C13  C12   167.85  30.0  1
 TZK  Var_12    N08  S06  C05  C15    91.90  30.0  1
 TZK  Var_13    H12  C13  N08  C09   -95.93  30.0  1
 TZK  Var_14    H13  C13  N08  C09   144.21  30.0  1
 TZK  Var_15    H10  C12  O11  C10    56.58  30.0  1
 TZK  Var_16    H11  C12  O11  C10   173.77  30.0  1
 TZK  Var_17    H8   C10  O11  C12   146.05  30.0  1
 TZK  Var_18    H9   C10  O11  C12   -96.47  30.0  1
 TZK  Var_19    H6   C09  N08  C13   178.87  30.0  1
 TZK  Var_20    H7   C09  N08  C13    59.83  30.0  1
 TZK  Var_21    H8   C10  C09  N08   -82.10  30.0  1
 TZK  Var_22    H9   C10  C09  N08   160.17  30.0  1
 TZK  Var_23    H10  C12  C13  N08   -84.36  30.0  1
 TZK  Var_24    H11  C12  C13  N08   158.23  30.0  1
 TZK  Var_25    H6   C09  C10  O11   156.28  30.0  1
 TZK  Var_26    H7   C09  C10  O11   -85.72  30.0  1
 TZK  Var_27    H12  C13  C12  O11   162.21  30.0  1
 TZK  Var_28    H13  C13  C12  O11   -79.44  30.0  1
 TZK  Var_29    O14  S06  C05  C04    29.07  30.0  1
 TZK  Var_30    O07  S06  C05  C04   160.15  30.0  1
 TZK  Var_31    O14  S06  N08  C09   -44.02  30.0  3
 TZK  Var_32    O07  S06  N08  C09  -173.31  30.0  3
 TZK  Var_33    O14  S06  N08  C13   173.83  30.0  3
 TZK  Var_34    O07  S06  N08  C13    44.54  30.0  3
 TZK  Var_35    O14  S06  C05  C15  -153.32  30.0  1
 TZK  Var_36    O07  S06  C05  C15   -22.25  30.0  1
 TZK  Var_37    H1   C01  C02  C03    83.15  30.0  2
 TZK  Var_38    H2   C01  C02  C03  -157.36  30.0  2
 TZK  Var_39    H3   C01  C02  C03   -35.98  30.0  2
 TZK  Var_40    H1   C01  C02  C16   -95.76  30.0  2
 TZK  Var_41    H2   C01  C02  C16    23.73  30.0  2
 TZK  Var_42    H3   C01  C02  C16   145.11  30.0  2
 TZK  Var_43    H6   C09  N08  S06    35.67  30.0  1
 TZK  Var_44    H7   C09  N08  S06   -83.36  30.0  1
 TZK  Var_45    H12  C13  N08  S06    47.94  30.0  1
 TZK  Var_46    H13  C13  N08  S06   -71.92  30.0  1

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
 TZK  plan-1  C01  0.020
 TZK  plan-1  C02  0.020
 TZK  plan-1  C03  0.020
 TZK  plan-1  C04  0.020
 TZK  plan-1  C05  0.020
 TZK  plan-1  C15  0.020
 TZK  plan-1  C16  0.020
 TZK  plan-1  S06  0.020
 TZK  plan-1  H4   0.020
 TZK  plan-1  H5   0.020
 TZK  plan-1  H14  0.020
 TZK  plan-1  H15  0.020

