# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:14:52 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: octane-1,8-diyl disulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)OCCCCCCCCO[S](N)(=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
 O59  O59  'octane-1,8-diyl disulfamate'  ligand  38  18  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O59
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
 O59  C1    C  CH2   0  -0.174   4.4275  -0.3379   0.0416
 O59  N1    N  NC2   0  -0.897   7.2434  -0.5445  -1.5510
 O59  O1    O  OS    0  -0.657   7.1503  -1.1881   0.8365
 O59  S1    S  S     0   1.577   7.0349  -0.0297  -0.0206
 O59  C2    C  CH2   0  -0.463   3.1722   0.5053   0.0690
 O59  N2    N  NC2   0  -0.900  -6.9020   0.5113  -1.6205
 O59  O2    O  OS    0  -0.646   7.8701   1.1287   0.1778
 O59  S2    S  S     0   1.579  -6.9902   0.0609  -0.0501
 O59  C3    C  CH2   0  -0.430   1.9226  -0.3682   0.0476
 O59  O3    O  OC2   0  -0.577   5.5551   0.5635   0.0963
 O59  C4    C  CH2   0  -0.413   0.6405   0.4539   0.0895
 O59  O4    O  OC2   0  -0.582  -5.5327  -0.5143   0.2039
 O59  C5    C  CH2   0  -0.413  -0.6163  -0.4065   0.0800
 O59  O5    O  OS    0  -0.661  -7.2037   1.2679   0.7191
 O59  C6    C  CH2   0  -0.431  -1.8980   0.4158   0.1284
 O59  O6    O  OS    0  -0.643  -7.8404  -1.0871   0.1709
 O59  C7    C  CH2   0  -0.465  -3.1481  -0.4577   0.1267
 O59  C8    C  CH2   0  -0.168  -4.4005   0.3879   0.1772
 O59  H1    H  HCH2  0   0.247   4.4602  -1.0168   0.8959
 O59  H1A   H  HCH2  0   0.235   4.4685  -0.9316  -0.8772
 O59  HN1   H  HNC2  0   0.427   7.1361   0.1722  -2.2596
 O59  HN1A  H  HNC2  0   0.426   6.7631  -1.4033  -1.7922
 O59  H2    H  HCH2  0   0.238   3.1696   1.1266   0.9692
 O59  H2A   H  HCH2  0   0.237   3.1646   1.1805  -0.7910
 O59  HN2   H  HNC2  0   0.428  -7.5449   1.2595  -1.8526
 O59  HN2A  H  HNC2  0   0.424  -6.9736  -0.2602  -2.2743
 O59  H3    H  HCH2  0   0.221   1.9252  -0.9928  -0.8520
 O59  H3A   H  HCH2  0   0.221   1.9413  -1.0560   0.8995
 O59  H4    H  HCH2  0   0.214   0.6427   1.0842   0.9854
 O59  H4A   H  HCH2  0   0.214   0.6196   1.1384  -0.7653
 O59  H5    H  HCH2  0   0.214  -0.6210  -1.0347  -0.8174
 O59  H5A   H  HCH2  0   0.214  -0.5929  -1.0929   0.9333
 O59  H6    H  HCH2  0   0.221  -1.8918   1.0461   1.0239
 O59  H6A   H  HCH2  0   0.221  -1.9254   1.0980  -0.7277
 O59  H7    H  HCH2  0   0.236  -3.1618  -1.0788  -0.7732
 O59  H7A   H  HCH2  0   0.237  -3.1239  -1.1325   0.9869
 O59  H8    H  HCH2  0   0.243  -4.4649   1.0360  -0.7000
 O59  H8A   H  HCH2  0   0.246  -4.4192   1.0092   1.0747

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
 O59  C1  C2    single  1.512  0.020  1.512
 O59  C1  O3    single  1.445  0.020  1.445
 O59  N1  S1    single  1.628  0.020  1.628
 O59  O1  S1    deloc   1.446  0.020  1.446
 O59  S1  O2    deloc   1.442  0.020  1.442
 O59  S1  O3    single  1.599  0.020  1.599
 O59  C2  C3    single  1.525  0.020  1.525
 O59  N2  S2    single  1.636  0.020  1.636
 O59  S2  O4    single  1.587  0.020  1.587
 O59  S2  O5    deloc   1.447  0.020  1.447
 O59  S2  O6    deloc   1.445  0.020  1.445
 O59  C3  C4    single  1.524  0.020  1.524
 O59  C4  C5    single  1.523  0.020  1.523
 O59  O4  C8    single  1.448  0.020  1.448
 O59  C5  C6    single  1.524  0.020  1.524
 O59  C6  C7    single  1.525  0.020  1.525
 O59  C7  C8    single  1.512  0.020  1.512
 O59  C1  H1    single  0.970  0.020  1.090
 O59  C1  H1A   single  0.970  0.020  1.090
 O59  N1  HN1   single  0.890  0.020  1.040
 O59  N1  HN1A  single  0.890  0.020  1.040
 O59  C2  H2    single  0.970  0.020  1.090
 O59  C2  H2A   single  0.970  0.020  1.090
 O59  N2  HN2   single  0.890  0.020  1.040
 O59  N2  HN2A  single  0.890  0.020  1.040
 O59  C3  H3    single  0.970  0.020  1.090
 O59  C3  H3A   single  0.970  0.020  1.090
 O59  C4  H4    single  0.970  0.020  1.090
 O59  C4  H4A   single  0.970  0.020  1.090
 O59  C5  H5    single  0.970  0.020  1.090
 O59  C5  H5A   single  0.970  0.020  1.090
 O59  C6  H6    single  0.970  0.020  1.090
 O59  C6  H6A   single  0.970  0.020  1.090
 O59  C7  H7    single  0.970  0.020  1.090
 O59  C7  H7A   single  0.970  0.020  1.090
 O59  C8  H8    single  0.970  0.020  1.090
 O59  C8  H8A   single  0.970  0.020  1.090

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
 O59  H1A   C1  H1   108.56  3.000
 O59  H1A   C1  O3   109.93  3.000
 O59  H1    C1  O3   109.57  3.000
 O59  H1A   C1  C2   110.41  3.000
 O59  H1    C1  C2   110.94  3.000
 O59  O3    C1  C2   107.41  3.000
 O59  HN1A  N1  HN1  112.51  3.000
 O59  HN1A  N1  S1   115.53  3.000
 O59  HN1   N1  S1   114.84  3.000
 O59  O3    S1  O2   103.18  3.000
 O59  O3    S1  O1   109.14  3.000
 O59  O2    S1  O1   121.06  3.000
 O59  O3    S1  N1   107.74  3.000
 O59  O2    S1  N1   108.01  3.000
 O59  O1    S1  N1   107.08  3.000
 O59  H2A   C2  H2   107.26  3.000
 O59  H2A   C2  C3   109.69  3.000
 O59  H2    C2  C3   109.57  3.000
 O59  H2A   C2  C1   109.62  3.000
 O59  H2    C2  C1   109.49  3.000
 O59  C3    C2  C1   111.13  3.000
 O59  HN2A  N2  HN2  111.67  3.000
 O59  HN2A  N2  S2   113.93  3.000
 O59  HN2   N2  S2   112.89  3.000
 O59  O6    S2  O5   119.63  3.000
 O59  O6    S2  O4   103.17  3.000
 O59  O5    S2  O4   110.65  3.000
 O59  O6    S2  N2   113.39  3.000
 O59  O5    S2  N2   106.77  3.000
 O59  O4    S2  N2   101.76  3.000
 O59  H3A   C3  H3   106.31  3.000
 O59  H3A   C3  C4   109.38  3.000
 O59  H3    C3  C4   109.41  3.000
 O59  H3A   C3  C2   109.56  3.000
 O59  H3    C3  C2   109.65  3.000
 O59  C4    C3  C2   112.34  3.000
 O59  S1    O3  C1   119.23  3.000
 O59  H4A   C4  H4   106.18  3.000
 O59  H4A   C4  C5   109.41  3.000
 O59  H4    C4  C5   109.37  3.000
 O59  H4A   C4  C3   109.38  3.000
 O59  H4    C4  C3   109.35  3.000
 O59  C5    C4  C3   112.91  3.000
 O59  C8    O4  S2   119.29  3.000
 O59  H5A   C5  H5   106.19  3.000
 O59  H5A   C5  C6   109.35  3.000
 O59  H5    C5  C6   109.38  3.000
 O59  H5A   C5  C4   109.36  3.000
 O59  H5    C5  C4   109.43  3.000
 O59  C6    C5  C4   112.90  3.000
 O59  H6A   C6  H6   106.30  3.000
 O59  H6A   C6  C7   109.60  3.000
 O59  H6    C6  C7   109.59  3.000
 O59  H6A   C6  C5   109.42  3.000
 O59  H6    C6  C5   109.38  3.000
 O59  C7    C6  C5   112.36  3.000
 O59  H7A   C7  H7   107.28  3.000
 O59  H7A   C7  C8   109.70  3.000
 O59  H7    C7  C8   109.56  3.000
 O59  H7A   C7  C6   109.54  3.000
 O59  H7    C7  C6   109.67  3.000
 O59  C8    C7  C6   111.02  3.000
 O59  H8A   C8  H8   108.75  3.000
 O59  H8A   C8  C7   111.10  3.000
 O59  H8    C8  C7   110.72  3.000
 O59  H8A   C8  O4   109.03  3.000
 O59  H8    C8  O4   109.77  3.000
 O59  C7    C8  O4   107.45  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
 O59  Var_01  C4   C3  C2  C1   179.39  30.0  3
 O59  Var_02  N1   S1  O3  C1    70.19  30.0  2
 O59  Var_03  C2   C1  O3  S1  -175.74  30.0  1
 O59  Var_04  C5   C4  C3  C2  -179.53  30.0  3
 O59  Var_05  C7   C8  O4  S2  -167.15  30.0  3
 O59  Var_06  O3   C1  C2  C3  -178.66  30.0  1
 O59  Var_07  C6   C5  C4  C3   179.73  30.0  3
 O59  Var_08  C7   C6  C5  C4  -179.66  30.0  3
 O59  Var_09  C6   C7  C8  O4  -178.69  30.0  1
 O59  Var_10  C8   C7  C6  C5   179.92  30.0  3
 O59  Var_11  HN1  N1  S1  O1   176.90  30.0  3
 O59  Var_12  HN2  N2  S2  O4  -153.54  30.0  3

