# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 18:31:32 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-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@H](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
 2OY  2OY  N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide  peptide  44  21  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2OY
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
 2OY  S    S   S     0   1.387  20.1388   1.0355  22.7499
 2OY  OS1  O   OS    0  -0.658  19.0053   1.6820  23.3937
 2OY  OS2  O   OS    0  -0.654  21.3643   0.8152  23.5028
 2OY  C7   C   CR6   0  -0.186  20.5452   2.0033  21.3234
 2OY  C5   C   CR16  0  -0.227  21.8456   2.0088  20.8407
 2OY  C3   C   CR16  0  -0.290  22.1362   2.7147  19.6835
 2OY  C2   C   CR6   0   0.107  21.1478   3.4199  19.0003
 2OY  C4   C   CR16  0  -0.285  19.8518   3.4074  19.5143
 2OY  C6   C   CR16  0  -0.215  19.5436   2.7046  20.6661
 2OY  C1   C   CH3   0  -0.720  21.4722   4.1959  17.7592
 2OY  N    N   NC1   0  -0.754  19.6352  -0.4086  22.1871
 2OY  CA   C   CH1   0  -0.094  20.4000  -1.6446  22.2082
 2OY  C    C   CH1   0   0.075  20.4430  -2.2957  20.8130
 2OY  O    O   OH1   0  -0.665  21.3670  -3.3628  20.8257
 2OY  CB   C   CH2   0  -0.421  19.8470  -2.6076  23.2608
 2OY  CG   C   CH2   0  -0.422  19.8340  -2.0436  24.6751
 2OY  CD   C   CH2   0  -0.423  19.3434  -3.0588  25.6984
 2OY  CE   C   CH2   0  -0.270  19.3184  -2.4980  27.1118
 2OY  NZ   N   NH2   0  -0.797  18.8605  -3.4989  28.0657
 2OY  C8   C   CH2   0  -0.481  20.9282  -1.3520  19.7145
 2OY  CL1  CL  CL    0  -0.157  19.5985  -0.3778  19.0105
 2OY  H5   H   HCR6  0   0.280  22.6328   1.4707  21.3518
 2OY  H3   H   HCR6  0   0.259  23.1517   2.7144  19.3069
 2OY  H4   H   HCR6  0   0.258  19.0669   3.9494  19.0009
 2OY  H6   H   HCR6  0   0.274  18.5278   2.7046  21.0378
 2OY  H13  H   HCH3  0   0.255  21.6992   5.2358  18.0024
 2OY  H12  H   HCH3  0   0.248  22.3402   3.7852  17.2452
 2OY  H11  H   HCH3  0   0.248  20.6337   4.2021  17.0638
 2OY  H    H   HNC1  0   0.414  18.6575  -0.4515  21.9305
 2OY  HA   H   HCH1  0   0.263  21.4288  -1.3864  22.4705
 2OY  H1   H   HCH1  0   0.233  19.4393  -2.6530  20.5468
 2OY  H99  H   HOH1  0   0.461  20.9399  -4.1461  21.1843
 2OY  HB2  H   HCH2  0   0.224  18.8322  -2.9048  22.9721
 2OY  HB1  H   HCH2  0   0.226  20.4493  -3.5201  23.2560
 2OY  HG1  H   HCH2  0   0.215  20.8415  -1.7118  24.9440
 2OY  HG2  H   HCH2  0   0.213  19.1971  -1.1553  24.7144
 2OY  HD2  H   HCH2  0   0.211  18.3372  -3.3955  25.4237
 2OY  HD1  H   HCH2  0   0.212  19.9816  -3.9476  25.6793
 2OY  HE1  H   HCH2  0   0.210  20.3320  -2.1973  27.3920
 2OY  HE2  H   HCH2  0   0.185  18.7152  -1.5781  27.1169
 2OY  HZ2  H   HNH2  0   0.343  18.8820  -3.1097  28.9998
 2OY  HZ3  H   HNH2  0   0.335  17.8866  -3.7097  27.8833
 2OY  H83  H   HCH2  0   0.286  21.6880  -0.6576  20.0710
 2OY  H82  H   HCH2  0   0.299  21.3448  -1.9363  18.8968

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
 2OY  C1  C2   single    1.499  0.020  1.499
 2OY  C2  C4   aromatic  1.394  0.020  1.394
 2OY  C2  C3   aromatic  1.393  0.020  1.393
 2OY  C4  C6   aromatic  1.384  0.020  1.384
 2OY  C8  C    single    1.527  0.020  1.527
 2OY  C3  C5   aromatic  1.386  0.020  1.386
 2OY  C6  C7   aromatic  1.388  0.020  1.388
 2OY  O   C    single    1.231  0.020  1.231
 2OY  C   CA   single    1.525  0.021  1.525
 2OY  C5  C7   aromatic  1.387  0.020  1.387
 2OY  C7  S    single    1.771  0.020  1.771
 2OY  N   CA   single    1.458  0.019  1.458
 2OY  N   S    single    1.630  0.020  1.630
 2OY  CA  CB   single    1.521  0.033  1.521
 2OY  S   OS1  double    1.455  0.020  1.455
 2OY  S   OS2  double    1.455  0.020  1.455
 2OY  CB  CG   single    1.523  0.020  1.523
 2OY  CG  CD   single    1.523  0.020  1.523
 2OY  CD  CE   single    1.521  0.020  1.521
 2OY  CE  NZ   single    1.457  0.020  1.457
 2OY  C8  CL1  single    1.792  0.020  1.792
 2OY  C1  H13  single    0.970  0.020  1.090
 2OY  C1  H12  single    0.970  0.020  1.090
 2OY  C1  H11  single    0.970  0.020  1.090
 2OY  C3  H3   single    0.930  0.020  1.080
 2OY  C4  H4   single    0.930  0.020  1.080
 2OY  C5  H5   single    0.930  0.020  1.080
 2OY  C6  H6   single    0.930  0.020  1.080
 2OY  N   H    single    0.860  0.020  0.860
 2OY  CA  HA   single    0.970  0.020  0.970
 2OY  C   H1   single    0.970  0.020  1.090
 2OY  O   H99  single    0.850  0.020  0.980
 2OY  C8  H83  single    0.970  0.020  1.090
 2OY  C8  H82  single    0.970  0.020  1.090
 2OY  CB  HB2  single    0.970  0.020  1.090
 2OY  CB  HB1  single    0.970  0.020  1.090
 2OY  CG  HG1  single    0.970  0.020  1.090
 2OY  CG  HG2  single    0.970  0.020  1.090
 2OY  CD  HD2  single    0.970  0.020  1.090
 2OY  CD  HD1  single    0.970  0.020  1.090
 2OY  CE  HE1  single    0.970  0.020  1.090
 2OY  CE  HE2  single    0.970  0.020  1.090
 2OY  NZ  HZ2  single    0.890  0.020  1.040
 2OY  NZ  HZ3  single    0.890  0.020  1.040

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
 2OY  N    S   C7   106.08  3.000
 2OY  N    S   OS2  107.75  3.000
 2OY  C7   S   OS2  107.83  3.000
 2OY  OS2  S   OS1  119.63  3.000
 2OY  N    S   OS1  107.81  3.000
 2OY  C7   S   OS1  107.00  3.000
 2OY  C6   C7  C5   120.64  3.000
 2OY  C5   C7  S    119.84  3.000
 2OY  C6   C7  S    119.46  3.000
 2OY  H5   C5  C3   119.67  3.000
 2OY  H5   C5  C7   121.05  3.000
 2OY  C3   C5  C7   119.28  3.000
 2OY  H3   C3  C2   119.66  3.000
 2OY  H3   C3  C5   119.12  3.000
 2OY  C2   C3  C5   121.22  3.000
 2OY  C1   C2  C4   120.73  3.000
 2OY  C4   C2  C3   118.30  3.000
 2OY  C1   C2  C3   120.96  3.000
 2OY  H4   C4  C6   119.15  3.000
 2OY  H4   C4  C2   119.62  3.000
 2OY  C6   C4  C2   121.22  3.000
 2OY  H6   C6  C4   119.67  3.000
 2OY  H6   C6  C7   120.99  3.000
 2OY  C4   C6  C7   119.33  3.000
 2OY  H11  C1  H12  108.32  3.000
 2OY  H11  C1  H13  107.26  3.000
 2OY  H12  C1  H13  107.37  3.000
 2OY  H11  C1  C2   111.40  3.000
 2OY  H12  C1  C2   111.59  3.000
 2OY  H13  C1  C2   110.71  3.000
 2OY  H    N   CA   114.00  3.000
 2OY  H    N   S    115.07  3.000
 2OY  CA   N   S    125.86  3.000
 2OY  HA   CA  CB   109.00  3.000
 2OY  HA   CA  C    110.00  3.000
 2OY  CB   CA  C    110.50  1.500
 2OY  HA   CA  N    110.00  3.000
 2OY  CB   CA  N    110.40  1.500
 2OY  C    CA  N    111.00  2.800
 2OY  H1   C   C8   108.48  3.000
 2OY  H1   C   O    110.77  3.000
 2OY  C8   C   O    105.40  3.000
 2OY  H1   C   CA   109.37  3.000
 2OY  O    C   CA   120.80  1.700
 2OY  C8   C   CA   113.52  3.000
 2OY  H99  O   C    109.17  3.000
 2OY  HB1  CB  HB2  106.41  3.000
 2OY  HB1  CB  CG   108.54  3.000
 2OY  HB2  CB  CG   109.70  3.000
 2OY  HB1  CB  CA   108.86  3.000
 2OY  HB2  CB  CA   108.91  3.000
 2OY  CG   CB  CA   114.13  3.000
 2OY  HG2  CG  HG1  106.32  3.000
 2OY  HG2  CG  CD   109.25  3.000
 2OY  HG1  CG  CD   109.50  3.000
 2OY  HG2  CG  CB   109.83  3.000
 2OY  HG1  CG  CB   109.43  3.000
 2OY  CD   CG  CB   112.33  3.000
 2OY  HD1  CD  HD2  106.35  3.000
 2OY  HD1  CD  CE   108.98  3.000
 2OY  HD2  CD  CE   109.34  3.000
 2OY  HD1  CD  CG   109.99  3.000
 2OY  HD2  CD  CG   109.41  3.000
 2OY  CE   CD  CG   112.58  3.000
 2OY  HE2  CE  HE1  106.09  3.000
 2OY  HE2  CE  NZ   113.53  3.000
 2OY  HE1  CE  NZ   108.21  3.000
 2OY  HE2  CE  CD   108.76  3.000
 2OY  HE1  CE  CD   108.92  3.000
 2OY  NZ   CE  CD   111.13  3.000
 2OY  HZ3  NZ  HZ2  105.47  3.000
 2OY  HZ3  NZ  CE   109.10  3.000
 2OY  HZ2  NZ  CE   109.48  3.000
 2OY  H82  C8  H83  108.74  3.000
 2OY  H82  C8  CL1  106.31  3.000
 2OY  H83  C8  CL1  107.43  3.000
 2OY  H82  C8  C    109.29  3.000
 2OY  H83  C8  C    112.34  3.000
 2OY  CL1  C8  C    112.49  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
 2OY  CONST_01  C2   C4  C6  C7      0.00   0.0  0
 2OY  CONST_02  C2   C3  C5  C7      0.00   0.0  0
 2OY  CONST_03  C4   C2  C3  C5      0.00   0.0  0
 2OY  CONST_04  C4   C6  C7  C5      0.00   0.0  0
 2OY  CONST_05  C6   C4  C2  C3      0.00   0.0  0
 2OY  CONST_06  C6   C7  C5  C3      0.00   0.0  0
 2OY  CONST_07  C4   C6  C7  S     180.00   0.0  0
 2OY  CONST_08  C3   C5  C7  S     180.00   0.0  0
 2OY  CONST_09  C1   C2  C3  C5    180.00   0.0  0
 2OY  CONST_10  C1   C2  C4  C6    180.00   0.0  0
 2OY  CONST_11  H4   C4  C6  C7    180.00   0.0  0
 2OY  CONST_12  H3   C3  C5  C7    180.00   0.0  0
 2OY  CONST_13  H6   C6  C7  C5    180.00   0.0  0
 2OY  CONST_14  H5   C5  C3  C2    180.00   0.0  0
 2OY  Var_01    C6   C7  S   OS1   -30.04  30.0  2
 2OY  Var_02    H13  C1  C2  C3    -93.11  30.0  2
 2OY  Var_03    CA   N   S   C7    104.38  30.0  1
 2OY  Var_04    CD   CG  CB  CA   -177.08  30.0  3
 2OY  Var_05    CE   CD  CG  CB   -179.58  30.0  3
 2OY  Var_06    NZ   CE  CD  CG   -179.30  30.0  3
 2OY  Var_07    HZ2  NZ  CE  CD    178.19  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
 2OY  chir_01  CA  C  N   CB  negativ
 2OY  chir_02  C   O  CA  C8  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
 2OY  plan-1  S   0.020
 2OY  plan-1  C7  0.020
 2OY  plan-1  C5  0.020
 2OY  plan-1  C3  0.020
 2OY  plan-1  C2  0.020
 2OY  plan-1  C4  0.020
 2OY  plan-1  C6  0.020
 2OY  plan-1  C1  0.020
 2OY  plan-1  H5  0.020
 2OY  plan-1  H3  0.020
 2OY  plan-1  H4  0.020
 2OY  plan-1  H6  0.020

