# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 22:37:14 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)C(=O)CCl
#
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
 TCK  TCK  N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide  peptide  42  21  .  2019-03-22  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TCK
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
 TCK  S    S   S     0   1.361  17.6372  29.0933  12.4521
 TCK  O1S  O   OS    0  -0.653  17.4110  30.4720  12.8642
 TCK  O2S  O   OS    0  -0.640  18.1399  28.1551  13.4483
 TCK  C1   C   CR6   0  -0.199  18.7022  29.0530  11.0492
 TCK  C2   C   CR16  0  -0.221  19.6863  28.0820  10.9549
 TCK  C3   C   CR16  0  -0.287  20.5221  28.0786   9.8482
 TCK  C4   C   CR6   0   0.112  20.3860  29.0278   8.8388
 TCK  C5   C   CR16  0  -0.283  19.3883  29.9972   8.9644
 TCK  C6   C   CR16  0  -0.201  18.5455  30.0173  10.0592
 TCK  C7   C   CH3   0  -0.720  21.2699  29.0007   7.6298
 TCK  N    N   NC1   0  -0.733  16.2087  28.5755  11.7810
 TCK  CA   C   CH1   0  -0.191  14.9508  28.8919  12.4621
 TCK  C    C   C     0   0.410  14.8804  28.1377  13.7962
 TCK  O    O   O     0  -0.350  14.7639  26.9396  13.8258
 TCK  CB   C   CH2   0  -0.425  13.8010  28.5083  11.5351
 TCK  CG   C   CH2   0  -0.435  12.4293  28.9136  12.0576
 TCK  CD   C   CH2   0  -0.423  11.3234  28.5709  11.0677
 TCK  CE   C   CH2   0  -0.270   9.9470  28.9859  11.5630
 TCK  NZ   N   NH2   0  -0.798   8.9184  28.6506  10.5883
 TCK  CM   C   CH2   0  -0.564  15.0340  28.9303  15.0760
 TCK  CL1  CL  CL    0  -0.123  13.7806  30.2050  15.1517
 TCK  H2   H   HCR6  0   0.282  19.8119  27.3363  11.7278
 TCK  H3   H   HCR6  0   0.264  21.2959  27.3247   9.7736
 TCK  H5   H   HCR6  0   0.265  19.2710  30.7498   8.1945
 TCK  H6   H   HCR6  0   0.283  17.7782  30.7762  10.1376
 TCK  H1   H   HCH3  0   0.258  20.7698  28.4912   6.8038
 TCK  H2A  H   HCH3  0   0.252  21.5100  30.0072   7.2891
 TCK  H3A  H   HCH3  0   0.251  22.2015  28.4722   7.8253
 TCK  H    H   HNC1  0   0.417  16.2723  27.6066  11.4762
 TCK  HA   H   HCH1  0   0.284  14.9275  29.9689  12.6301
 TCK  HB2  H   HCH2  0   0.253  13.9820  28.9958  10.5739
 TCK  HB3  H   HCH2  0   0.237  13.8274  27.4301  11.3518
 TCK  HG2  H   HCH2  0   0.223  12.2194  28.4208  13.0122
 TCK  HG3  H   HCH2  0   0.222  12.4194  29.9886  12.2600
 TCK  HD2  H   HCH2  0   0.215  11.5276  29.0674  10.1122
 TCK  HD3  H   HCH2  0   0.217  11.3247  27.4958  10.8649
 TCK  HE2  H   HCH2  0   0.212   9.7248  28.4509  12.4906
 TCK  HE3  H   HCH2  0   0.187   9.9728  30.0540  11.8246
 TCK  HZ1  H   HNH2  0   0.344   8.0097  28.9001  10.9575
 TCK  HZ2  H   HNH2  0   0.336   9.0419  29.2246   9.7629
 TCK  HM1  H   HCH2  0   0.321  14.9221  28.2872  15.9454
 TCK  HM2  H   HCH2  0   0.312  16.0057  29.4227  15.1079

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
 TCK  S    O1S  double    1.457  0.020  1.457
 TCK  S    C1   single    1.762  0.020  1.762
 TCK  O2S  S    double    1.458  0.020  1.458
 TCK  C1   C2   aromatic  1.386  0.020  1.386
 TCK  C1   C6   aromatic  1.391  0.020  1.391
 TCK  C2   C3   aromatic  1.387  0.020  1.387
 TCK  C2   H2   single    0.930  0.020  1.080
 TCK  C3   C4   aromatic  1.392  0.020  1.392
 TCK  C3   H3   single    0.930  0.020  1.080
 TCK  C4   C5   aromatic  1.397  0.020  1.397
 TCK  C4   C7   single    1.498  0.020  1.498
 TCK  C5   C6   aromatic  1.382  0.020  1.382
 TCK  C5   H5   single    0.930  0.020  1.080
 TCK  C6   H6   single    0.930  0.020  1.080
 TCK  C7   H1   single    0.970  0.020  1.090
 TCK  C7   H2A  single    0.970  0.020  1.090
 TCK  C7   H3A  single    0.970  0.020  1.090
 TCK  N    CA   single    1.458  0.019  1.458
 TCK  N    H    single    0.860  0.020  0.860
 TCK  N    S    single    1.661  0.020  1.661
 TCK  CA   C    single    1.525  0.021  1.525
 TCK  CA   CB   single    1.521  0.033  1.521
 TCK  CA   HA   single    0.970  0.020  0.970
 TCK  C    O    double    1.231  0.020  1.231
 TCK  C    CM   single    1.513  0.020  1.513
 TCK  CB   CG   single    1.523  0.020  1.523
 TCK  CB   HB2  single    0.970  0.020  1.090
 TCK  CB   HB3  single    0.970  0.020  1.090
 TCK  CG   CD   single    1.523  0.020  1.523
 TCK  CG   HG2  single    0.970  0.020  1.090
 TCK  CG   HG3  single    0.970  0.020  1.090
 TCK  CD   CE   single    1.520  0.020  1.520
 TCK  CD   HD2  single    0.970  0.020  1.090
 TCK  CD   HD3  single    0.970  0.020  1.090
 TCK  CE   NZ   single    1.456  0.020  1.456
 TCK  CE   HE2  single    0.970  0.020  1.090
 TCK  CE   HE3  single    0.970  0.020  1.090
 TCK  NZ   HZ1  single    0.890  0.020  1.040
 TCK  NZ   HZ2  single    0.890  0.020  1.040
 TCK  CM   HM1  single    0.970  0.020  1.090
 TCK  CM   HM2  single    0.970  0.020  1.090
 TCK  CM   CL1  single    1.789  0.020  1.789

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
 TCK  N    S   C1   101.01  3.000
 TCK  N    S   O2S  111.84  3.000
 TCK  C1   S   O2S  108.73  3.000
 TCK  N    S   O1S  106.01  3.000
 TCK  O2S  S   O1S  117.99  3.000
 TCK  C1   S   O1S  109.92  3.000
 TCK  C6   C1  C2   121.16  3.000
 TCK  C6   C1  S    118.87  3.000
 TCK  C2   C1  S    119.96  3.000
 TCK  H2   C2  C3   119.91  3.000
 TCK  H2   C2  C1   121.14  3.000
 TCK  C3   C2  C1   118.95  3.000
 TCK  H3   C3  C4   119.64  3.000
 TCK  H3   C3  C2   119.17  3.000
 TCK  C4   C3  C2   121.19  3.000
 TCK  C7   C4  C5   120.44  3.000
 TCK  C7   C4  C3   121.01  3.000
 TCK  C5   C4  C3   118.54  3.000
 TCK  H5   C5  C6   119.15  3.000
 TCK  H5   C5  C4   119.72  3.000
 TCK  C6   C5  C4   121.13  3.000
 TCK  H6   C6  C5   120.01  3.000
 TCK  H6   C6  C1   120.96  3.000
 TCK  C5   C6  C1   119.02  3.000
 TCK  H3A  C7  H2A  108.43  3.000
 TCK  H3A  C7  H1   107.53  3.000
 TCK  H2A  C7  H1   107.19  3.000
 TCK  H3A  C7  C4   111.64  3.000
 TCK  H2A  C7  C4   111.46  3.000
 TCK  H1   C7  C4   110.41  3.000
 TCK  H    N   CA   114.00  3.000
 TCK  H    N   S    111.35  3.000
 TCK  CA   N   S    118.90  3.000
 TCK  HA   CA  CB   109.00  3.000
 TCK  HA   CA  C    110.00  3.000
 TCK  CB   CA  C    110.50  1.500
 TCK  HA   CA  N    110.00  3.000
 TCK  CB   CA  N    110.40  1.500
 TCK  C    CA  N    111.00  2.800
 TCK  CM   C   O    120.68  3.000
 TCK  CM   C   CA   118.25  3.000
 TCK  O    C   CA   120.80  1.700
 TCK  HB3  CB  HB2  106.76  3.000
 TCK  HB3  CB  CG   109.97  3.000
 TCK  HB2  CB  CG   109.40  3.000
 TCK  HB3  CB  CA   109.35  3.000
 TCK  HB2  CB  CA   107.30  3.000
 TCK  CG   CB  CA   113.79  3.000
 TCK  HG3  CG  HG2  106.22  3.000
 TCK  HG3  CG  CD   109.56  3.000
 TCK  HG2  CG  CD   109.04  3.000
 TCK  HG3  CG  CB   109.46  3.000
 TCK  HG2  CG  CB   110.62  3.000
 TCK  CD   CG  CB   111.78  3.000
 TCK  HD3  CD  HD2  106.45  3.000
 TCK  HD3  CD  CE   109.25  3.000
 TCK  HD2  CD  CE   109.21  3.000
 TCK  HD3  CD  CG   109.92  3.000
 TCK  HD2  CD  CG   109.23  3.000
 TCK  CE   CD  CG   112.59  3.000
 TCK  HE3  CE  HE2  106.15  3.000
 TCK  HE3  CE  NZ   113.53  3.000
 TCK  HE2  CE  NZ   108.15  3.000
 TCK  HE3  CE  CD   108.74  3.000
 TCK  HE2  CE  CD   109.07  3.000
 TCK  NZ   CE  CD   111.01  3.000
 TCK  HZ2  NZ  HZ1  105.49  3.000
 TCK  HZ2  NZ  CE   109.20  3.000
 TCK  HZ1  NZ  CE   109.47  3.000
 TCK  HM2  CM  HM1  109.61  3.000
 TCK  HM2  CM  CL1  107.55  3.000
 TCK  HM1  CM  CL1  108.39  3.000
 TCK  CL1  CM  C    109.74  3.000
 TCK  HM2  CM  C    110.61  3.000
 TCK  HM1  CM  C    110.86  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
 TCK  CONST_01  C4   C3  C2  C1      0.00   0.0  0
 TCK  CONST_02  C4   C5  C6  C1      0.00   0.0  0
 TCK  CONST_03  C5   C6  C1  C2      0.00   0.0  0
 TCK  CONST_04  C5   C4  C3  C2      0.00   0.0  0
 TCK  CONST_05  C6   C1  C2  C3      0.00   0.0  0
 TCK  CONST_06  C6   C5  C4  C3      0.00   0.0  0
 TCK  CONST_07  C3   C2  C1  S     180.00   0.0  0
 TCK  CONST_08  C5   C6  C1  S     180.00   0.0  0
 TCK  CONST_09  C7   C4  C3  C2    180.00   0.0  0
 TCK  CONST_10  C7   C4  C5  C6    180.00   0.0  0
 TCK  CONST_11  H3   C3  C2  C1    180.00   0.0  0
 TCK  CONST_12  H5   C5  C6  C1    180.00   0.0  0
 TCK  CONST_13  H6   C6  C1  C2    180.00   0.0  0
 TCK  CONST_14  H2   C2  C3  C4    180.00   0.0  0
 TCK  Var_01    C2   C1  S   O1S   139.85  30.0  2
 TCK  Var_02    H1   C7  C4  C3     96.83  30.0  2
 TCK  Var_03    CA   N   S   C1   -158.92  30.0  2
 TCK  Var_04    CL1  CM  C   CA     57.85  30.0  3
 TCK  Var_05    CD   CG  CB  CA    177.20  30.0  3
 TCK  Var_06    CE   CD  CG  CB   -179.19  30.0  3
 TCK  Var_07    NZ   CE  CD  CG    179.63  30.0  3
 TCK  Var_08    HZ1  NZ  CE  CD    177.59  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
 TCK  chir_01  CA  N  C  CB  positiv

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
 TCK  plan-1  S   0.020
 TCK  plan-1  C1  0.020
 TCK  plan-1  C2  0.020
 TCK  plan-1  C3  0.020
 TCK  plan-1  C4  0.020
 TCK  plan-1  C5  0.020
 TCK  plan-1  C6  0.020
 TCK  plan-1  C7  0.020
 TCK  plan-1  H2  0.020
 TCK  plan-1  H3  0.020
 TCK  plan-1  H5  0.020
 TCK  plan-1  H6  0.020
 TCK  plan-2  CA  0.020
 TCK  plan-2  C   0.020
 TCK  plan-2  O   0.020
 TCK  plan-2  CM  0.020

