# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:30:53 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: decyl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCO[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
 O48  O48  'decyl sulfamate          '  ligand  38  15  .  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_O48
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
 O48  C1    C  CH2   0  -0.167   2.4208  -0.3282   0.1861
 O48  N1    N  NC2   0  -0.900   4.9753  -0.5955  -1.5405
 O48  O1    O  OS    0  -0.661   5.1938  -1.1487   0.8633
 O48  S1    S  S     0   1.579   5.0117  -0.0104  -0.0107
 O48  C2    C  CH2   0  -0.464   1.1640   0.4936   0.0109
 O48  O2    O  OS    0  -0.641   5.8564   1.1521   0.1398
 O48  C3    C  CH2   0  -0.429  -0.0821  -0.3766   0.1325
 O48  O3    O  OC2   0  -0.582   3.5458   0.5812   0.1377
 O48  C4    C  CH2   0  -0.412  -1.3674   0.4205  -0.0490
 O48  C5    C  CH2   0  -0.412  -2.6238  -0.4266   0.1050
 O48  C6    C  CH2   0  -0.411  -3.9087   0.3709  -0.0782
 O48  C7    C  CH2   0  -0.411  -5.1688  -0.4691   0.0870
 O48  C8    C  CH2   0  -0.406  -6.4522   0.3297  -0.1003
 O48  C9    C  CH2   0  -0.418  -7.7152  -0.5071   0.0617
 O48  C10   C  CH3   0  -0.662  -8.9896   0.3025  -0.1340
 O48  H1    H  HCH2  0   0.246   2.4222  -0.8438   1.1485
 O48  H1A   H  HCH2  0   0.242   2.5110  -1.0709  -0.6101
 O48  HN1   H  HNC2  0   0.427   5.6313  -1.3540  -1.6863
 O48  HN1A  H  HNC2  0   0.423   5.0666   0.1177  -2.2553
 O48  H2    H  HCH2  0   0.236   1.1331   1.2826   0.7676
 O48  H2A   H  HCH2  0   0.235   1.1797   0.9836  -0.9666
 O48  H3    H  HCH2  0   0.220  -0.0451  -1.1812  -0.6092
 O48  H3A   H  HCH2  0   0.219  -0.0923  -0.8641   1.1131
 O48  H4    H  HCH2  0   0.211  -1.3905   1.2392   0.6786
 O48  H4A   H  HCH2  0   0.212  -1.3649   0.8930  -1.0372
 O48  H5    H  HCH2  0   0.208  -2.6001  -1.2484  -0.6194
 O48  H5A   H  HCH2  0   0.208  -2.6254  -0.8960   1.0950
 O48  H6    H  HCH2  0   0.207  -3.9274   1.1975   0.6409
 O48  H6A   H  HCH2  0   0.207  -3.9090   0.8347  -1.0710
 O48  H7    H  HCH2  0   0.206  -5.1499  -1.2972  -0.6306
 O48  H7A   H  HCH2  0   0.206  -5.1694  -0.9307   1.0808
 O48  H8    H  HCH2  0   0.205  -6.4724   1.1580   0.6170
 O48  H8A   H  HCH2  0   0.205  -6.4502   0.7919  -1.0939
 O48  H9    H  HCH2  0   0.209  -7.6952  -1.3351  -0.6539
 O48  H9A   H  HCH2  0   0.210  -7.7202  -0.9668   1.0551
 O48  H10   H  HCH3  0   0.225  -9.8809  -0.3170  -0.0268
 O48  H10A  H  HCH3  0   0.215  -9.0600   1.1119   0.5951
 O48  H10B  H  HCH3  0   0.215  -9.0194   0.7536  -1.1278

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
 O48  C1   C2    single  1.512  0.020  1.512
 O48  C1   O3    single  1.447  0.020  1.447
 O48  N1   S1    single  1.638  0.020  1.638
 O48  O1   S1    deloc   1.447  0.020  1.447
 O48  S1   O2    deloc   1.445  0.020  1.445
 O48  S1   O3    single  1.588  0.020  1.588
 O48  C2   C3    single  1.525  0.020  1.525
 O48  C3   C4    single  1.523  0.020  1.523
 O48  C4   C5    single  1.523  0.020  1.523
 O48  C5   C6    single  1.523  0.020  1.523
 O48  C6   C7    single  1.523  0.020  1.523
 O48  C7   C8    single  1.523  0.020  1.523
 O48  C8   C9    single  1.524  0.020  1.524
 O48  C9   C10   single  1.522  0.020  1.522
 O48  C1   H1    single  0.970  0.020  1.090
 O48  C1   H1A   single  0.970  0.020  1.090
 O48  N1   HN1   single  0.890  0.020  1.040
 O48  N1   HN1A  single  0.890  0.020  1.040
 O48  C2   H2    single  0.970  0.020  1.090
 O48  C2   H2A   single  0.970  0.020  1.090
 O48  C3   H3    single  0.970  0.020  1.090
 O48  C3   H3A   single  0.970  0.020  1.090
 O48  C4   H4    single  0.970  0.020  1.090
 O48  C4   H4A   single  0.970  0.020  1.090
 O48  C5   H5    single  0.970  0.020  1.090
 O48  C5   H5A   single  0.970  0.020  1.090
 O48  C6   H6    single  0.970  0.020  1.090
 O48  C6   H6A   single  0.970  0.020  1.090
 O48  C7   H7    single  0.970  0.020  1.090
 O48  C7   H7A   single  0.970  0.020  1.090
 O48  C8   H8    single  0.970  0.020  1.090
 O48  C8   H8A   single  0.970  0.020  1.090
 O48  C9   H9    single  0.970  0.020  1.090
 O48  C9   H9A   single  0.970  0.020  1.090
 O48  C10  H10   single  0.970  0.020  1.090
 O48  C10  H10A  single  0.970  0.020  1.090
 O48  C10  H10B  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
 O48  H1A   C1   H1    108.74  3.000
 O48  H1A   C1   O3    109.79  3.000
 O48  H1    C1   O3    108.98  3.000
 O48  H1A   C1   C2    110.71  3.000
 O48  H1    C1   C2    111.10  3.000
 O48  O3    C1   C2    107.50  3.000
 O48  HN1A  N1   HN1   111.52  3.000
 O48  HN1A  N1   S1    113.90  3.000
 O48  HN1   N1   S1    112.78  3.000
 O48  O3    S1   O2    103.31  3.000
 O48  O3    S1   O1    110.67  3.000
 O48  O2    S1   O1    119.77  3.000
 O48  O3    S1   N1    101.53  3.000
 O48  O2    S1   N1    113.43  3.000
 O48  O1    S1   N1    106.61  3.000
 O48  H2A   C2   H2    107.19  3.000
 O48  H2A   C2   C3    109.80  3.000
 O48  H2    C2   C3    109.48  3.000
 O48  H2A   C2   C1    109.59  3.000
 O48  H2    C2   C1    109.61  3.000
 O48  C3    C2   C1    111.10  3.000
 O48  H3A   C3   H3    106.24  3.000
 O48  H3A   C3   C4    109.38  3.000
 O48  H3    C3   C4    109.41  3.000
 O48  H3A   C3   C2    109.45  3.000
 O48  H3    C3   C2    109.74  3.000
 O48  C4    C3   C2    112.42  3.000
 O48  S1    O3   C1    119.12  3.000
 O48  H4A   C4   H4    106.07  3.000
 O48  H4A   C4   C5    109.45  3.000
 O48  H4    C4   C5    109.33  3.000
 O48  H4A   C4   C3    109.35  3.000
 O48  H4    C4   C3    109.25  3.000
 O48  C5    C4   C3    113.14  3.000
 O48  H5A   C5   H5    106.02  3.000
 O48  H5A   C5   C6    109.37  3.000
 O48  H5    C5   C6    109.35  3.000
 O48  H5A   C5   C4    109.32  3.000
 O48  H5    C5   C4    109.42  3.000
 O48  C6    C5   C4    113.11  3.000
 O48  H6A   C6   H6    105.98  3.000
 O48  H6A   C6   C7    109.35  3.000
 O48  H6    C6   C7    109.31  3.000
 O48  H6A   C6   C5    109.32  3.000
 O48  H6    C6   C5    109.29  3.000
 O48  C7    C6   C5    113.33  3.000
 O48  H7A   C7   H7    105.99  3.000
 O48  H7A   C7   C8    109.38  3.000
 O48  H7    C7   C8    109.28  3.000
 O48  H7A   C7   C6    109.34  3.000
 O48  H7    C7   C6    109.36  3.000
 O48  C8    C7   C6    113.23  3.000
 O48  H8A   C8   H8    105.94  3.000
 O48  H8A   C8   C9    109.24  3.000
 O48  H8    C8   C9    109.28  3.000
 O48  H8A   C8   C7    109.33  3.000
 O48  H8    C8   C7    109.36  3.000
 O48  C9    C8   C7    113.41  3.000
 O48  H9A   C9   H9    106.01  3.000
 O48  H9A   C9   C10   109.64  3.000
 O48  H9    C9   C10   109.48  3.000
 O48  H9A   C9   C8    109.32  3.000
 O48  H9    C9   C8    109.32  3.000
 O48  C10   C9   C8    112.84  3.000
 O48  H10B  C10  H10A  107.45  3.000
 O48  H10B  C10  H10   107.56  3.000
 O48  H10A  C10  H10   107.63  3.000
 O48  H10B  C10  C9    111.08  3.000
 O48  H10A  C10  C9    111.25  3.000
 O48  H10   C10  C9    111.68  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
 O48  Var_01  C4   C3   C2  C1  -179.60  30.0  3
 O48  Var_02  N1   S1   O3  C1    68.94  30.0  1
 O48  Var_03  C2   C1   O3  S1  -167.34  30.0  1
 O48  Var_04  C5   C4   C3  C2  -178.51  30.0  3
 O48  Var_05  O3   C1   C2  C3  -176.61  30.0  1
 O48  Var_06  C6   C5   C4  C3  -179.93  30.0  3
 O48  Var_07  C7   C6   C5  C4  -179.49  30.0  3
 O48  Var_08  C8   C7   C6  C5  -179.85  30.0  3
 O48  Var_09  C9   C8   C7  C6   179.90  30.0  3
 O48  Var_10  C10  C9   C8  C7  -179.75  30.0  3
 O48  Var_11  HN1  N1   S1  O1   -38.20  30.0  3
 O48  Var_12  H10  C10  C9  C8   179.26  30.0  3

