# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:32:23 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: octyl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCO[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
 BOW  BOW  'octyl sulfamate          '  ligand  32  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BOW
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
 BOW  C1    C  CH2   0  -0.167   1.2843  -0.3162   0.1613
 BOW  N1    N  NC2   0  -0.900   3.8724  -0.6862  -1.4904
 BOW  O1    O  OS    0  -0.661   4.0331  -1.1003   0.9469
 BOW  S1    S  S     0   1.580   3.8776  -0.0145   0.0034
 BOW  C2    C  CH2   0  -0.464   0.0268   0.5022  -0.0233
 BOW  O2    O  OS    0  -0.641   4.7251   1.1513   0.1037
 BOW  C3    C  CH2   0  -0.429  -1.2163  -0.3700   0.1161
 BOW  O3    O  OC2   0  -0.582   2.4110   0.5893   0.0879
 BOW  C4    C  CH2   0  -0.411  -2.5063   0.4188  -0.0677
 BOW  C5    C  CH2   0  -0.412  -3.7566  -0.4357   0.0957
 BOW  C6    C  CH2   0  -0.406  -5.0479   0.3506  -0.0902
 BOW  C7    C  CH2   0  -0.418  -6.3017  -0.4988   0.0756
 BOW  C8    C  CH3   0  -0.662  -7.5851   0.2967  -0.1182
 BOW  H1    H  HCH2  0   0.245   1.2883  -0.8121   1.1339
 BOW  H1A   H  HCH2  0   0.242   1.3704  -1.0751  -0.6200
 BOW  HN1   H  HNC2  0   0.427   4.5160  -1.4644  -1.5739
 BOW  HN1A  H  HNC2  0   0.423   3.9969  -0.0173  -2.2420
 BOW  H2    H  HCH2  0   0.236  -0.0032   1.3026   0.7213
 BOW  H2A   H  HCH2  0   0.235   0.0379   0.9771  -1.0083
 BOW  H3    H  HCH2  0   0.220  -1.1802  -1.1837  -0.6158
 BOW  H3A   H  HCH2  0   0.219  -1.2196  -0.8453   1.1026
 BOW  H4    H  HCH2  0   0.211  -2.5323   1.2424   0.6543
 BOW  H4A   H  HCH2  0   0.212  -2.5097   0.8840  -1.0594
 BOW  H5    H  HCH2  0   0.208  -3.7289  -1.2623  -0.6230
 BOW  H5A   H  HCH2  0   0.208  -3.7526  -0.8981   1.0891
 BOW  H6    H  HCH2  0   0.206  -5.0746   1.1792   0.6266
 BOW  H6A   H  HCH2  0   0.206  -5.0519   0.8119  -1.0843
 BOW  H7    H  HCH2  0   0.210  -6.2744  -1.3275  -0.6390
 BOW  H7A   H  HCH2  0   0.210  -6.2996  -0.9572   1.0696
 BOW  H8    H  HCH3  0   0.225  -8.4691  -0.3324  -0.0070
 BOW  H8A   H  HCH3  0   0.216  -7.6623   1.1067   0.6094
 BOW  H8B   H  HCH3  0   0.215  -7.6227   0.7452  -1.1129

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
 BOW  C1  C2    single  1.512  0.020  1.512
 BOW  C1  O3    single  1.447  0.020  1.447
 BOW  N1  S1    single  1.638  0.020  1.638
 BOW  O1  S1    deloc   1.447  0.020  1.447
 BOW  S1  O2    deloc   1.445  0.020  1.445
 BOW  S1  O3    single  1.588  0.020  1.588
 BOW  C2  C3    single  1.525  0.020  1.525
 BOW  C3  C4    single  1.523  0.020  1.523
 BOW  C4  C5    single  1.523  0.020  1.523
 BOW  C5  C6    single  1.523  0.020  1.523
 BOW  C6  C7    single  1.524  0.020  1.524
 BOW  C7  C8    single  1.522  0.020  1.522
 BOW  C1  H1    single  0.970  0.020  1.090
 BOW  C1  H1A   single  0.970  0.020  1.090
 BOW  N1  HN1   single  0.890  0.020  1.040
 BOW  N1  HN1A  single  0.890  0.020  1.040
 BOW  C2  H2    single  0.970  0.020  1.090
 BOW  C2  H2A   single  0.970  0.020  1.090
 BOW  C3  H3    single  0.970  0.020  1.090
 BOW  C3  H3A   single  0.970  0.020  1.090
 BOW  C4  H4    single  0.970  0.020  1.090
 BOW  C4  H4A   single  0.970  0.020  1.090
 BOW  C5  H5    single  0.970  0.020  1.090
 BOW  C5  H5A   single  0.970  0.020  1.090
 BOW  C6  H6    single  0.970  0.020  1.090
 BOW  C6  H6A   single  0.970  0.020  1.090
 BOW  C7  H7    single  0.970  0.020  1.090
 BOW  C7  H7A   single  0.970  0.020  1.090
 BOW  C8  H8    single  0.970  0.020  1.090
 BOW  C8  H8A   single  0.970  0.020  1.090
 BOW  C8  H8B   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
 BOW  H1A   C1  H1   108.73  3.000
 BOW  H1A   C1  O3   109.69  3.000
 BOW  H1    C1  O3   109.06  3.000
 BOW  H1A   C1  C2   110.75  3.000
 BOW  H1    C1  C2   110.96  3.000
 BOW  O3    C1  C2   107.62  3.000
 BOW  HN1A  N1  HN1  111.56  3.000
 BOW  HN1A  N1  S1   113.90  3.000
 BOW  HN1   N1  S1   112.84  3.000
 BOW  O3    S1  O2   103.37  3.000
 BOW  O3    S1  O1   110.48  3.000
 BOW  O2    S1  O1   119.82  3.000
 BOW  O3    S1  N1   101.62  3.000
 BOW  O2    S1  N1   113.33  3.000
 BOW  O1    S1  N1   106.70  3.000
 BOW  H2A   C2  H2   107.20  3.000
 BOW  H2A   C2  C3   109.81  3.000
 BOW  H2    C2  C3   109.51  3.000
 BOW  H2A   C2  C1   109.67  3.000
 BOW  H2    C2  C1   109.63  3.000
 BOW  C3    C2  C1   110.94  3.000
 BOW  H3A   C3  H3   106.24  3.000
 BOW  H3A   C3  C4   109.32  3.000
 BOW  H3    C3  C4   109.39  3.000
 BOW  H3A   C3  C2   109.46  3.000
 BOW  H3    C3  C2   109.70  3.000
 BOW  C4    C3  C2   112.53  3.000
 BOW  S1    O3  C1   118.93  3.000
 BOW  H4A   C4  H4   106.10  3.000
 BOW  H4A   C4  C5   109.44  3.000
 BOW  H4    C4  C5   109.36  3.000
 BOW  H4A   C4  C3   109.38  3.000
 BOW  H4    C4  C3   109.26  3.000
 BOW  C5    C4  C3   113.06  3.000
 BOW  H5A   C5  H5   106.04  3.000
 BOW  H5A   C5  C6   109.37  3.000
 BOW  H5    C5  C6   109.32  3.000
 BOW  H5A   C5  C4   109.33  3.000
 BOW  H5    C5  C4   109.39  3.000
 BOW  C6    C5  C4   113.15  3.000
 BOW  H6A   C6  H6   105.96  3.000
 BOW  H6A   C6  C7   109.29  3.000
 BOW  H6    C6  C7   109.29  3.000
 BOW  H6A   C6  C5   109.34  3.000
 BOW  H6    C6  C5   109.34  3.000
 BOW  C7    C6  C5   113.36  3.000
 BOW  H7A   C7  H7   106.01  3.000
 BOW  H7A   C7  C8   109.64  3.000
 BOW  H7    C7  C8   109.48  3.000
 BOW  H7A   C7  C6   109.31  3.000
 BOW  H7    C7  C6   109.30  3.000
 BOW  C8    C7  C6   112.86  3.000
 BOW  H8B   C8  H8A  107.46  3.000
 BOW  H8B   C8  H8   107.58  3.000
 BOW  H8A   C8  H8   107.62  3.000
 BOW  H8B   C8  C7   111.08  3.000
 BOW  H8A   C8  C7   111.26  3.000
 BOW  H8    C8  C7   111.65  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
 BOW  Var_01  C4   C3  C2  C1  -179.83  30.0  3
 BOW  Var_02  N1   S1  O3  C1    68.79  30.0  2
 BOW  Var_03  C2   C1  O3  S1  -169.82  30.0  1
 BOW  Var_04  C5   C4  C3  C2  -178.89  30.0  3
 BOW  Var_05  O3   C1  C2  C3  -176.94  30.0  1
 BOW  Var_06  C6   C5  C4  C3  -179.89  30.0  3
 BOW  Var_07  C7   C6  C5  C4  -179.86  30.0  3
 BOW  Var_08  C8   C7  C6  C5  -179.76  30.0  3
 BOW  Var_09  HN1  N1  S1  O1   -37.29  30.0  3
 BOW  Var_10  H8   C8  C7  C6   179.33  30.0  3

