# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 02:46:47 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: decane-1,10-diyl disulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)OCCCCCCCCCCO[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
 O60  O60  'decane-1,10-diyl disulfamate'  ligand  44  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O60
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
 O60  C1    C  CH2   0  -0.168   5.6992  -0.3624   0.1412
 O60  N1    N  NC2   0  -0.900   8.1481  -0.4174  -1.7323
 O60  O1    O  OS    0  -0.661   8.5147  -1.2482   0.5738
 O60  S1    S  S     0   1.579   8.2798  -0.0174  -0.1495
 O60  C2    C  CH2   0  -0.465   4.4427   0.4788   0.1413
 O60  N2    N  NC2   0  -0.900  -8.1433   0.4818  -1.7159
 O60  O2    O  OS    0  -0.642   9.1320   1.1263   0.0811
 O60  S2    S  S     0   1.579  -8.2607   0.0316  -0.1448
 O60  C3    C  CH2   0  -0.430   3.1942  -0.3968   0.1339
 O60  O3    O  OC2   0  -0.582   6.8272   0.5438   0.1621
 O60  C4    C  CH2   0  -0.413   1.9113   0.4252   0.1406
 O60  O4    O  OC2   0  -0.582  -6.8092  -0.5503   0.1304
 O60  C5    C  CH2   0  -0.413   0.6516  -0.4312   0.1235
 O60  O5    O  OS    0  -0.661  -8.4786   1.2411   0.6187
 O60  C6    C  CH2   0  -0.413  -0.6296   0.3933   0.1358
 O60  O6    O  OS    0  -0.642  -9.1201  -1.1116   0.0601
 O60  C7    C  CH2   0  -0.413  -1.8911  -0.4604   0.1133
 O60  C8    C  CH2   0  -0.430  -3.1707   0.3665   0.1315
 O60  C9    C  CH2   0  -0.465  -4.4240  -0.5019   0.1071
 O60  C10   C  CH2   0  -0.168  -5.6746   0.3479   0.1283
 O60  H1    H  HCH2  0   0.246   5.7416  -1.0060   1.0220
 O60  H1A   H  HCH2  0   0.242   5.7440  -0.9887  -0.7531
 O60  HN1   H  HNC2  0   0.423   8.2059   0.3754  -2.3615
 O60  HN1A  H  HNC2  0   0.427   8.7849  -1.1567  -2.0053
 O60  H2    H  HCH2  0   0.236   4.4320   1.1249   1.0237
 O60  H2A   H  HCH2  0   0.236   4.4396   1.1301  -0.7370
 O60  HN2   H  HNC2  0   0.423  -8.2110  -0.2908  -2.3688
 O60  HN2A  H  HNC2  0   0.427  -8.7839   1.2289  -1.9576
 O60  H3    H  HCH2  0   0.220   3.2060  -1.0458  -0.7481
 O60  H3A   H  HCH2  0   0.220   3.2051  -1.0613   1.0043
 O60  H4    H  HCH2  0   0.212   1.8995   1.0714   1.0253
 O60  H4A   H  HCH2  0   0.212   1.9062   1.0957  -0.7257
 O60  H5    H  HCH2  0   0.209   0.6616  -1.0743  -0.7637
 O60  H5A   H  HCH2  0   0.210   0.6584  -1.1054   0.9872
 O60  H6    H  HCH2  0   0.209  -0.6406   1.0340   1.0248
 O60  H6A   H  HCH2  0   0.209  -0.6341   1.0702  -0.7258
 O60  H7    H  HCH2  0   0.212  -1.8832  -1.0975  -0.7779
 O60  H7A   H  HCH2  0   0.212  -1.8860  -1.1395   0.9729
 O60  H8    H  HCH2  0   0.220  -3.1805   1.0010   1.0241
 O60  H8A   H  HCH2  0   0.220  -3.1772   1.0454  -0.7278
 O60  H9    H  HCH2  0   0.236  -4.4216  -1.1268  -0.7902
 O60  H9A   H  HCH2  0   0.236  -4.4208  -1.1738   0.9699
 O60  H10   H  HCH2  0   0.242  -5.7172   0.9951  -0.7509
 O60  H10A  H  HCH2  0   0.246  -5.7107   0.9707   1.0242

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
 O60  C1   C2    single  1.512  0.020  1.512
 O60  C1   O3    single  1.447  0.020  1.447
 O60  N1   S1    single  1.638  0.020  1.638
 O60  O1   S1    deloc   1.447  0.020  1.447
 O60  S1   O2    deloc   1.445  0.020  1.445
 O60  S1   O3    single  1.588  0.020  1.588
 O60  C2   C3    single  1.525  0.020  1.525
 O60  N2   S2    single  1.638  0.020  1.638
 O60  S2   O4    single  1.588  0.020  1.588
 O60  S2   O5    deloc   1.447  0.020  1.447
 O60  S2   O6    deloc   1.445  0.020  1.445
 O60  C3   C4    single  1.524  0.020  1.524
 O60  C4   C5    single  1.523  0.020  1.523
 O60  O4   C10   single  1.447  0.020  1.447
 O60  C5   C6    single  1.524  0.020  1.524
 O60  C6   C7    single  1.523  0.020  1.523
 O60  C7   C8    single  1.524  0.020  1.524
 O60  C8   C9    single  1.525  0.020  1.525
 O60  C9   C10   single  1.512  0.020  1.512
 O60  C1   H1    single  0.970  0.020  1.090
 O60  C1   H1A   single  0.970  0.020  1.090
 O60  N1   HN1   single  0.890  0.020  1.040
 O60  N1   HN1A  single  0.890  0.020  1.040
 O60  C2   H2    single  0.970  0.020  1.090
 O60  C2   H2A   single  0.970  0.020  1.090
 O60  N2   HN2   single  0.890  0.020  1.040
 O60  N2   HN2A  single  0.890  0.020  1.040
 O60  C3   H3    single  0.970  0.020  1.090
 O60  C3   H3A   single  0.970  0.020  1.090
 O60  C4   H4    single  0.970  0.020  1.090
 O60  C4   H4A   single  0.970  0.020  1.090
 O60  C5   H5    single  0.970  0.020  1.090
 O60  C5   H5A   single  0.970  0.020  1.090
 O60  C6   H6    single  0.970  0.020  1.090
 O60  C6   H6A   single  0.970  0.020  1.090
 O60  C7   H7    single  0.970  0.020  1.090
 O60  C7   H7A   single  0.970  0.020  1.090
 O60  C8   H8    single  0.970  0.020  1.090
 O60  C8   H8A   single  0.970  0.020  1.090
 O60  C9   H9    single  0.970  0.020  1.090
 O60  C9   H9A   single  0.970  0.020  1.090
 O60  C10  H10   single  0.970  0.020  1.090
 O60  C10  H10A  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
 O60  H1A   C1   H1   108.71  3.000
 O60  H1A   C1   O3   109.80  3.000
 O60  H1    C1   O3   109.10  3.000
 O60  H1A   C1   C2   110.67  3.000
 O60  H1    C1   C2   111.11  3.000
 O60  O3    C1   C2   107.42  3.000
 O60  HN1A  N1   HN1  111.56  3.000
 O60  HN1A  N1   S1   112.83  3.000
 O60  HN1   N1   S1   113.84  3.000
 O60  O3    S1   O2   103.21  3.000
 O60  O3    S1   O1   110.55  3.000
 O60  O2    S1   O1   119.86  3.000
 O60  O3    S1   N1   101.68  3.000
 O60  O2    S1   N1   113.26  3.000
 O60  O1    S1   N1   106.77  3.000
 O60  H2A   C2   H2   107.22  3.000
 O60  H2A   C2   C3   109.62  3.000
 O60  H2    C2   C3   109.58  3.000
 O60  H2A   C2   C1   109.49  3.000
 O60  H2    C2   C1   109.69  3.000
 O60  C3    C2   C1   111.16  3.000
 O60  HN2A  N2   HN2  111.47  3.000
 O60  HN2A  N2   S2   112.70  3.000
 O60  HN2   N2   S2   113.79  3.000
 O60  O6    S2   O5   119.80  3.000
 O60  O6    S2   O4   103.25  3.000
 O60  O5    S2   O4   110.65  3.000
 O60  O6    S2   N2   113.33  3.000
 O60  O5    S2   N2   106.68  3.000
 O60  O4    S2   N2   101.62  3.000
 O60  H3A   C3   H3   106.28  3.000
 O60  H3A   C3   C4   109.41  3.000
 O60  H3    C3   C4   109.41  3.000
 O60  H3A   C3   C2   109.66  3.000
 O60  H3    C3   C2   109.59  3.000
 O60  C4    C3   C2   112.31  3.000
 O60  S1    O3   C1   119.27  3.000
 O60  H4A   C4   H4   106.11  3.000
 O60  H4A   C4   C5   109.35  3.000
 O60  H4    C4   C5   109.37  3.000
 O60  H4A   C4   C3   109.31  3.000
 O60  H4    C4   C3   109.32  3.000
 O60  C5    C4   C3   113.14  3.000
 O60  C10   O4   S2   119.27  3.000
 O60  H5A   C5   H5   106.08  3.000
 O60  H5A   C5   C6   109.38  3.000
 O60  H5    C5   C6   109.38  3.000
 O60  H5A   C5   C4   109.39  3.000
 O60  H5    C5   C4   109.36  3.000
 O60  C6    C5   C4   113.02  3.000
 O60  H6A   C6   H6   106.07  3.000
 O60  H6A   C6   C7   109.34  3.000
 O60  H6    C6   C7   109.35  3.000
 O60  H6A   C6   C5   109.35  3.000
 O60  H6    C6   C5   109.35  3.000
 O60  C7    C6   C5   113.14  3.000
 O60  H7A   C7   H7   106.13  3.000
 O60  H7A   C7   C8   109.32  3.000
 O60  H7    C7   C8   109.35  3.000
 O60  H7A   C7   C6   109.39  3.000
 O60  H7    C7   C6   109.39  3.000
 O60  C8    C7   C6   113.03  3.000
 O60  H8A   C8   H8   106.27  3.000
 O60  H8A   C8   C9   109.61  3.000
 O60  H8    C8   C9   109.61  3.000
 O60  H8A   C8   C7   109.39  3.000
 O60  H8    C8   C7   109.37  3.000
 O60  C9    C8   C7   112.40  3.000
 O60  H9A   C9   H9   107.23  3.000
 O60  H9A   C9   C10  109.67  3.000
 O60  H9    C9   C10  109.54  3.000
 O60  H9A   C9   C8   109.57  3.000
 O60  H9    C9   C8   109.68  3.000
 O60  C10   C9   C8   111.07  3.000
 O60  H10A  C10  H10  108.73  3.000
 O60  H10A  C10  C9   111.06  3.000
 O60  H10   C10  C9   110.72  3.000
 O60  H10A  C10  O4   109.09  3.000
 O60  H10   C10  O4   109.77  3.000
 O60  C9    C10  O4   107.44  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
 O60  Var_01  C4   C3   C2   C1   179.73  30.0  3
 O60  Var_02  N1   S1   O3   C1    67.39  30.0  1
 O60  Var_03  C2   C1   O3   S1  -166.79  30.0  1
 O60  Var_04  C5   C4   C3   C2   179.59  30.0  3
 O60  Var_05  C9   C10  O4   S2  -167.68  30.0  3
 O60  Var_06  O3   C1   C2   C3  -179.43  30.0  1
 O60  Var_07  C6   C5   C4   C3   179.77  30.0  3
 O60  Var_08  C7   C6   C5   C4   179.78  30.0  3
 O60  Var_09  C8   C9   C10  O4  -178.88  30.0  1
 O60  Var_10  C8   C7   C6   C5   179.76  30.0  3
 O60  Var_11  C9   C8   C7   C6   179.94  30.0  3
 O60  Var_12  C10  C9   C8   C7   179.90  30.0  3
 O60  Var_13  HN1  N1   S1   O1  -165.98  30.0  3
 O60  Var_14  HN2  N2   S2   O4    77.90  30.0  3

