# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:05:58 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-oxidanyl-3-[4-[(2~{R})-2-oxidanyl-3-sulfo-propyl]piperazin-1-yl]propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CN1CCN(CC1)CC(O)C[S](O)(=O)=O)C[S](O)(=O)=O
#
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
 7WF  7WF  '2-oxidanyl-3-[4-[(2~{R})-2-oxidanyl-3-sulfo-propyl]piperazin-1-yl]propane-1-sulfonic acid'  ligand  42  22  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7WF
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
 7WF  O1   O  OS     0  -0.766   6.7963   0.2230   0.4145
 7WF  S1   S  S      0   1.410   5.7836   1.2276   0.0406
 7WF  O2   O  OS     0  -0.771   5.1889   1.9191   1.2030
 7WF  O3   O  OS    -1  -0.772   6.2657   2.1610  -0.9987
 7WF  C1   C  CH2    0  -0.676   4.4204   0.3394  -0.7423
 7WF  C2   C  CH1    0   0.019   3.5619  -0.4715   0.2204
 7WF  O4   O  OH1    0  -0.653   4.3030  -1.3953   0.9762
 7WF  C3   C  CH2    0  -0.283   2.4281  -1.1399  -0.5613
 7WF  N1   N  NT     0  -0.406   1.5336  -1.8993   0.2912
 7WF  C7   C  CH2    0  -0.335   0.6735  -1.0941   1.1416
 7WF  C6   C  CH2    0  -0.295  -0.4955  -0.4492   0.4046
 7WF  N2   N  NT     0  -0.414  -1.2839  -1.4630  -0.2719
 7WF  C5   C  CH2    0  -0.288  -0.4539  -2.2410  -1.1751
 7WF  C4   C  CH2    0  -0.330   0.7166  -2.8632  -0.4239
 7WF  H1   H  HCH2   0   0.269   3.8019   1.0899  -1.2381
 7WF  H2   H  HCH2   0   0.262   4.8514  -0.2946  -1.5233
 7WF  H3   H  HCH1   0   0.231   3.1343   0.2244   0.9466
 7WF  H4   H  HOH1   0   0.437   4.8355  -1.9274   0.3761
 7WF  H5   H  HCH2   0   0.201   1.9224  -0.3687  -1.1641
 7WF  H6   H  HCH2   0   0.230   2.8753  -1.8347  -1.2806
 7WF  H8   H  HCH2   0   0.229   0.2702  -1.7414   1.9273
 7WF  H9   H  HCH2   0   0.241   1.2565  -0.3226   1.6468
 7WF  H10  H  HCH2   0   0.241  -1.1115   0.0712   1.1400
 7WF  H11  H  HCH2   0   0.188  -0.1262   0.3195  -0.2975
 7WF  H14  H  HCH2   0   0.234  -1.0588  -3.0395  -1.6134
 7WF  H15  H  HCH2   0   0.190  -0.0848  -1.6301  -2.0181
 7WF  H16  H  HCH2   0   0.237   1.3438  -3.4290  -1.1161
 7WF  H17  H  HCH2   0   0.226   0.3157  -3.5785   0.3025
 7WF  C8   C  CH2    0  -0.262  -2.4347  -0.9334  -0.9676
 7WF  C9   C  CH1    0   0.000  -3.4496  -0.2282  -0.0655
 7WF  C10  C  CH2    0  -0.666  -4.6617   0.1524  -0.9075
 7WF  S2   S  S      0   1.408  -5.9194   1.1055  -0.0325
 7WF  O5   O  OH1    0  -0.652  -3.7792  -0.9895   1.0675
 7WF  O7   O  OS     0  -0.771  -5.1947   2.2131   0.6237
 7WF  O8   O  OS    -1  -0.771  -6.8399   1.5670  -1.0924
 7WF  O6   O  OS     0  -0.766  -6.5695   0.1885   0.9216
 7WF  H7   H  HCH2   0   0.190  -2.1475  -0.2306  -1.7707
 7WF  H12  H  HCH2   0   0.227  -2.9329  -1.7736  -1.4657
 7WF  H13  H  HCH1   0   0.237  -3.0110   0.6955   0.3204
 7WF  H19  H  HCH2   0   0.268  -4.3399   0.7631  -1.7538
 7WF  H20  H  HCH2   0   0.262  -5.1524  -0.7361  -1.3164
 7WF  H21  H  HOH1   0   0.438  -4.2519  -1.7783   0.7824

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
 7WF  N2   C6   single  1.452  0.020  1.452
 7WF  N2   C5   single  1.453  0.020  1.453
 7WF  C6   C7   single  1.525  0.020  1.525
 7WF  C5   C4   single  1.524  0.020  1.524
 7WF  C7   N1   single  1.453  0.020  1.453
 7WF  C4   N1   single  1.452  0.020  1.452
 7WF  N1   C3   single  1.450  0.020  1.450
 7WF  C3   C2   single  1.531  0.020  1.531
 7WF  C2   O4   single  1.405  0.020  1.405
 7WF  C2   C1   single  1.524  0.020  1.524
 7WF  O2   S1   deloc   1.478  0.020  1.478
 7WF  C1   S1   single  1.806  0.020  1.806
 7WF  S1   O1   deloc   1.475  0.020  1.475
 7WF  S1   O3   deloc   1.478  0.020  1.478
 7WF  C1   H1   single  0.970  0.020  1.090
 7WF  C1   H2   single  0.970  0.020  1.090
 7WF  C2   H3   single  0.970  0.020  1.090
 7WF  O4   H4   single  0.850  0.020  0.980
 7WF  C3   H5   single  0.970  0.020  1.090
 7WF  C3   H6   single  0.970  0.020  1.090
 7WF  C7   H8   single  0.970  0.020  1.090
 7WF  C7   H9   single  0.970  0.020  1.090
 7WF  C6   H10  single  0.970  0.020  1.090
 7WF  C6   H11  single  0.970  0.020  1.090
 7WF  C5   H14  single  0.970  0.020  1.090
 7WF  C5   H15  single  0.970  0.020  1.090
 7WF  C4   H16  single  0.970  0.020  1.090
 7WF  C4   H17  single  0.970  0.020  1.090
 7WF  N2   C8   single  1.445  0.020  1.445
 7WF  C8   C9   single  1.530  0.020  1.530
 7WF  C9   C10  single  1.524  0.020  1.524
 7WF  C10  S2   single  1.804  0.020  1.804
 7WF  C9   O5   single  1.404  0.020  1.404
 7WF  S2   O7   deloc   1.477  0.020  1.477
 7WF  S2   O8   deloc   1.478  0.020  1.478
 7WF  S2   O6   deloc   1.474  0.020  1.474
 7WF  C8   H7   single  0.970  0.020  1.090
 7WF  C8   H12  single  0.970  0.020  1.090
 7WF  C9   H13  single  0.970  0.020  1.090
 7WF  C10  H19  single  0.970  0.020  1.090
 7WF  C10  H20  single  0.970  0.020  1.090
 7WF  O5   H21  single  0.850  0.020  0.980

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
 7WF  C1   S1   O3   104.60  3.000
 7WF  O3   S1   O2   112.89  3.000
 7WF  C1   S1   O2   105.51  3.000
 7WF  O3   S1   O1   112.62  3.000
 7WF  C1   S1   O1   107.06  3.000
 7WF  O2   S1   O1   113.31  3.000
 7WF  H2   C1   H1   107.29  3.000
 7WF  H2   C1   C2   111.38  3.000
 7WF  H1   C1   C2   109.49  3.000
 7WF  H2   C1   S1   107.28  3.000
 7WF  H1   C1   S1   106.65  3.000
 7WF  C2   C1   S1   114.41  3.000
 7WF  H3   C2   C3   109.12  3.000
 7WF  H3   C2   O4   105.52  3.000
 7WF  C3   C2   O4   112.23  3.000
 7WF  H3   C2   C1   107.54  3.000
 7WF  O4   C2   C1   113.12  3.000
 7WF  C3   C2   C1   109.09  3.000
 7WF  H4   O4   C2   108.66  3.000
 7WF  H6   C3   H5   105.79  3.000
 7WF  H6   C3   N1   107.79  3.000
 7WF  H5   C3   N1   113.89  3.000
 7WF  H6   C3   C2   108.05  3.000
 7WF  H5   C3   C2   108.29  3.000
 7WF  N1   C3   C2   112.66  3.000
 7WF  C4   N1   C7   108.85  3.000
 7WF  C4   N1   C3   113.90  3.000
 7WF  C7   N1   C3   114.76  3.000
 7WF  H9   C7   H8   106.41  3.000
 7WF  H9   C7   C6   109.53  3.000
 7WF  H8   C7   C6   108.33  3.000
 7WF  H9   C7   N1   110.28  3.000
 7WF  H8   C7   N1   108.08  3.000
 7WF  C6   C7   N1   113.91  3.000
 7WF  H11  C6   H10  106.57  3.000
 7WF  H11  C6   N2   111.80  3.000
 7WF  H10  C6   N2   109.91  3.000
 7WF  H11  C6   C7   110.19  3.000
 7WF  H10  C6   C7   107.98  3.000
 7WF  N2   C6   C7   110.26  3.000
 7WF  C8   N2   C5   110.61  3.000
 7WF  C8   N2   C6   113.64  3.000
 7WF  C5   N2   C6   110.70  3.000
 7WF  H15  C5   H14  106.43  3.000
 7WF  H15  C5   C4   110.21  3.000
 7WF  H14  C5   C4   108.93  3.000
 7WF  H15  C5   N2   111.66  3.000
 7WF  H14  C5   N2   108.92  3.000
 7WF  C4   C5   N2   110.56  3.000
 7WF  H17  C4   H16  106.99  3.000
 7WF  H17  C4   C5   108.21  3.000
 7WF  H16  C4   C5   109.90  3.000
 7WF  H17  C4   N1   108.23  3.000
 7WF  H16  C4   N1   109.45  3.000
 7WF  C5   C4   N1   113.83  3.000
 7WF  H12  C8   H7   105.98  3.000
 7WF  H12  C8   C9   108.64  3.000
 7WF  H7   C8   C9   107.92  3.000
 7WF  H12  C8   N2   107.44  3.000
 7WF  H7   C8   N2   112.08  3.000
 7WF  C9   C8   N2   114.41  3.000
 7WF  H13  C9   O5   105.51  3.000
 7WF  H13  C9   C10  107.65  3.000
 7WF  O5   C9   C10  113.23  3.000
 7WF  H13  C9   C8   109.36  3.000
 7WF  O5   C9   C8   112.43  3.000
 7WF  C10  C9   C8   108.48  3.000
 7WF  H20  C10  H19  107.25  3.000
 7WF  H20  C10  S2   107.31  3.000
 7WF  H19  C10  S2   106.60  3.000
 7WF  H20  C10  C9   111.12  3.000
 7WF  H19  C10  C9   109.47  3.000
 7WF  S2   C10  C9   114.73  3.000
 7WF  O6   S2   O8   112.56  3.000
 7WF  O6   S2   O7   113.28  3.000
 7WF  O8   S2   O7   112.96  3.000
 7WF  O6   S2   C10  107.01  3.000
 7WF  O8   S2   C10  104.56  3.000
 7WF  O7   S2   C10  105.64  3.000
 7WF  H21  O5   C9   108.69  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
 7WF  Var_01  N2  C6  C7   N1   56.08  30.0  1
 7WF  Var_02  N2  C5  C4   N1  -55.74  30.0  1
 7WF  Var_03  C5  C4  N1   C7   52.83  30.0  1
 7WF  Var_04  C4  C5  N2   C6   56.30  30.0  1
 7WF  Var_05  C4  N1  C7   C6  -53.09  30.0  1
 7WF  Var_06  C7  N1  C3   C2   71.65  30.0  1
 7WF  Var_07  C9  C8  N2   C6  -61.19  30.0  3
 7WF  Var_08  C2  C1  S1   O1   72.82  30.0  2
 7WF  Var_09  O7  S2  C10  C9   50.10  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
 7WF  chir_01  C2  C3  O4   C1  negativ
 7WF  chir_02  C9  C8  C10  O5  negativ

