# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 15:00:16 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 3-[decyl(dimethyl)ammonio]propane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC[N+](C)(C)CCC[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
 ZWI  ZWI  3-[decyl(dimethyl)ammonio]propane-1-sulfonate  ligand  53  20  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZWI
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
 ZWI  O3    O  OS     0  -0.766    6.9112  -0.0855   1.2224
 ZWI  S1    S  S      0   1.406    6.7292   0.6945  -0.0174
 ZWI  O1    O  OS     0  -0.762    7.5266   1.9355  -0.0487
 ZWI  O2    O  OS    -1  -0.766    6.8739  -0.1213  -1.2392
 ZWI  C1    C  CH2    0  -0.632    5.0122   1.2455  -0.0008
 ZWI  C2    C  CH2    0  -0.488    4.0344   0.0814   0.0106
 ZWI  C3    C  CH2    0  -0.304    2.6190   0.6308   0.0193
 ZWI  N1    N  NT     1  -0.396    1.5189  -0.4007   0.0120
 ZWI  C14   C  CH3    0  -0.562    1.6142  -1.2418  -1.2112
 ZWI  C15   C  CH3    0  -0.562    1.6164  -1.2633   1.2199
 ZWI  C4    C  CH2    0  -0.304    0.2170   0.3670   0.0205
 ZWI  C5    C  CH2    0  -0.482   -1.0497  -0.4671   0.0047
 ZWI  C6    C  CH2    0  -0.416   -2.2740   0.4461   0.0155
 ZWI  C7    C  CH2    0  -0.416   -3.5723  -0.3506   0.0035
 ZWI  C8    C  CH2    0  -0.415   -4.8188   0.5248  -0.0231
 ZWI  C10   C  CH2    0  -0.412   -6.1081  -0.2870  -0.0238
 ZWI  C9    C  CH2    0  -0.412   -7.3675   0.5704  -0.0421
 ZWI  C11   C  CH2    0  -0.406   -8.6488  -0.2538  -0.0188
 ZWI  C12   C  CH2    0  -0.419   -9.9163   0.5926  -0.0181
 ZWI  C13   C  CH3    0  -0.662  -11.1842  -0.2506  -0.0018
 ZWI  H11   H  HCH2   0   0.271    4.8854   1.8774   0.8809
 ZWI  H12   H  HCH2   0   0.271    4.8690   1.8733  -0.8828
 ZWI  H22   H  HCH2   0   0.265    4.2094  -0.5383  -0.8692
 ZWI  H21   H  HCH2   0   0.264    4.2218  -0.5326   0.8919
 ZWI  H31   H  HCH2   0   0.302    2.4563   1.2452   0.9057
 ZWI  H32   H  HCH2   0   0.302    2.4507   1.2594  -0.8558
 ZWI  H141  H  HCH3   0   0.298    2.5553  -1.7823  -1.2101
 ZWI  H142  H  HCH3   0   0.301    0.8038  -1.9631  -1.2236
 ZWI  H143  H  HCH3   0   0.294    1.5576  -0.6029  -2.0896
 ZWI  H152  H  HCH3   0   0.299    2.5619  -1.7966   1.2129
 ZWI  H151  H  HCH3   0   0.294    1.5523  -0.6409   2.1090
 ZWI  H153  H  HCH3   0   0.300    0.8106  -1.9898   1.2161
 ZWI  H41   H  HCH2   0   0.298    0.2444   0.9932   0.9133
 ZWI  H42   H  HCH2   0   0.298    0.2503   1.0223  -0.8507
 ZWI  H52   H  HCH2   0   0.253   -1.0943  -1.1001  -0.8836
 ZWI  H51   H  HCH2   0   0.253   -1.0988  -1.1246   0.8750
 ZWI  H62   H  HCH2   0   0.226   -2.2461   1.0875   0.9023
 ZWI  H61   H  HCH2   0   0.226   -2.2438   1.1138  -0.8515
 ZWI  H71   H  HCH2   0   0.214   -3.5796  -1.0181  -0.8652
 ZWI  H72   H  HCH2   0   0.214   -3.6057  -0.9996   0.8854
 ZWI  H82   H  HCH2   0   0.210   -4.8107   1.1966   0.8425
 ZWI  H81   H  HCH2   0   0.210   -4.7927   1.1697  -0.9085
 ZWI  H101  H  HCH2   0   0.208   -6.1136  -0.9552  -0.8924
 ZWI  H102  H  HCH2   0   0.207   -6.1266  -0.9381   0.8577
 ZWI  H91   H  HCH2   0   0.206   -7.3564   1.2513   0.8166
 ZWI  H92   H  HCH2   0   0.207   -7.3609   1.2072  -0.9339
 ZWI  H112  H  HCH2   0   0.206   -8.6639  -0.9252  -0.8849
 ZWI  H111  H  HCH2   0   0.206   -8.6474  -0.9020   0.8652
 ZWI  H121  H  HCH2   0   0.210   -9.9059   1.2573   0.8513
 ZWI  H122  H  HCH2   0   0.210   -9.9177   1.2441  -0.8976
 ZWI  H132  H  HCH3   0   0.226  -12.0823   0.3681  -0.0229
 ZWI  H133  H  HCH3   0   0.215  -11.2227  -0.9180  -0.8646
 ZWI  H131  H  HCH3   0   0.216  -11.2311  -0.8708   0.8955

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
 ZWI  C12  C11   single  1.524  0.020  1.524
 ZWI  C12  C13   single  1.523  0.020  1.523
 ZWI  C11  C9    single  1.524  0.020  1.524
 ZWI  C9   C10   single  1.524  0.020  1.524
 ZWI  C10  C8    single  1.524  0.020  1.524
 ZWI  C8   C7    single  1.523  0.020  1.523
 ZWI  C7   C6    single  1.523  0.020  1.523
 ZWI  C6   C5    single  1.527  0.020  1.527
 ZWI  C5   C4    single  1.517  0.020  1.517
 ZWI  C4   N1    single  1.511  0.020  1.511
 ZWI  C15  N1    single  1.488  0.020  1.488
 ZWI  N1   C14   single  1.488  0.020  1.488
 ZWI  N1   C3    single  1.508  0.020  1.508
 ZWI  C3   C2    single  1.518  0.020  1.518
 ZWI  C2   C1    single  1.520  0.020  1.520
 ZWI  C1   S1    single  1.803  0.020  1.803
 ZWI  O3   S1    deloc   1.476  0.020  1.476
 ZWI  S1   O1    deloc   1.475  0.020  1.475
 ZWI  S1   O2    deloc   1.476  0.020  1.476
 ZWI  C1   H11   single  0.970  0.020  1.090
 ZWI  C1   H12   single  0.970  0.020  1.090
 ZWI  C2   H22   single  0.970  0.020  1.090
 ZWI  C2   H21   single  0.970  0.020  1.090
 ZWI  C3   H31   single  0.970  0.020  1.090
 ZWI  C3   H32   single  0.970  0.020  1.090
 ZWI  C14  H141  single  0.970  0.020  1.090
 ZWI  C14  H142  single  0.970  0.020  1.090
 ZWI  C14  H143  single  0.970  0.020  1.090
 ZWI  C15  H152  single  0.970  0.020  1.090
 ZWI  C15  H151  single  0.970  0.020  1.090
 ZWI  C15  H153  single  0.970  0.020  1.090
 ZWI  C4   H41   single  0.970  0.020  1.090
 ZWI  C4   H42   single  0.970  0.020  1.090
 ZWI  C5   H52   single  0.970  0.020  1.090
 ZWI  C5   H51   single  0.970  0.020  1.090
 ZWI  C6   H62   single  0.970  0.020  1.090
 ZWI  C6   H61   single  0.970  0.020  1.090
 ZWI  C7   H71   single  0.970  0.020  1.090
 ZWI  C7   H72   single  0.970  0.020  1.090
 ZWI  C8   H82   single  0.970  0.020  1.090
 ZWI  C8   H81   single  0.970  0.020  1.090
 ZWI  C10  H101  single  0.970  0.020  1.090
 ZWI  C10  H102  single  0.970  0.020  1.090
 ZWI  C9   H91   single  0.970  0.020  1.090
 ZWI  C9   H92   single  0.970  0.020  1.090
 ZWI  C11  H112  single  0.970  0.020  1.090
 ZWI  C11  H111  single  0.970  0.020  1.090
 ZWI  C12  H121  single  0.970  0.020  1.090
 ZWI  C12  H122  single  0.970  0.020  1.090
 ZWI  C13  H132  single  0.970  0.020  1.090
 ZWI  C13  H133  single  0.970  0.020  1.090
 ZWI  C13  H131  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
 ZWI  C1    S1   O2    105.66  3.000
 ZWI  O2    S1   O1    113.22  3.000
 ZWI  C1    S1   O1    104.94  3.000
 ZWI  O2    S1   O3    113.02  3.000
 ZWI  O1    S1   O3    113.31  3.000
 ZWI  C1    S1   O3    105.73  3.000
 ZWI  H12   C1   H11   107.71  3.000
 ZWI  H12   C1   C2    111.22  3.000
 ZWI  H11   C1   C2    111.24  3.000
 ZWI  H12   C1   S1    107.04  3.000
 ZWI  H11   C1   S1    107.14  3.000
 ZWI  C2    C1   S1    112.24  3.000
 ZWI  H21   C2   H22   107.73  3.000
 ZWI  H21   C2   C3    111.06  3.000
 ZWI  H22   C2   C3    111.09  3.000
 ZWI  H21   C2   C1    109.07  3.000
 ZWI  H22   C2   C1    109.02  3.000
 ZWI  C3    C2   C1    108.82  3.000
 ZWI  H32   C3   H31   107.72  3.000
 ZWI  H32   C3   N1    106.13  3.000
 ZWI  H31   C3   N1    106.28  3.000
 ZWI  H32   C3   C2    110.36  3.000
 ZWI  H31   C3   C2    110.34  3.000
 ZWI  N1    C3   C2    115.63  3.000
 ZWI  C4    N1   C15   110.27  3.000
 ZWI  C15   N1   C14   109.61  3.000
 ZWI  C4    N1   C14   110.31  3.000
 ZWI  C14   N1   C3    110.12  3.000
 ZWI  C15   N1   C3    110.18  3.000
 ZWI  C4    N1   C3    106.31  3.000
 ZWI  H143  C14  H142  110.03  3.000
 ZWI  H143  C14  H141  109.78  3.000
 ZWI  H142  C14  H141  108.46  3.000
 ZWI  H143  C14  N1    109.19  3.000
 ZWI  H142  C14  N1    109.72  3.000
 ZWI  H141  C14  N1    109.65  3.000
 ZWI  H153  C15  H151  110.03  3.000
 ZWI  H153  C15  H152  108.54  3.000
 ZWI  H151  C15  H152  109.75  3.000
 ZWI  H153  C15  N1    109.68  3.000
 ZWI  H151  C15  N1    109.16  3.000
 ZWI  H152  C15  N1    109.68  3.000
 ZWI  H42   C4   H41   107.94  3.000
 ZWI  H42   C4   C5    110.34  3.000
 ZWI  H41   C4   C5    110.20  3.000
 ZWI  H42   C4   N1    105.93  3.000
 ZWI  H41   C4   N1    105.93  3.000
 ZWI  C5    C4   N1    116.10  3.000
 ZWI  H51   C5   H52   107.31  3.000
 ZWI  H51   C5   C6    108.56  3.000
 ZWI  H52   C5   C6    108.64  3.000
 ZWI  H51   C5   C4    111.13  3.000
 ZWI  H52   C5   C4    111.19  3.000
 ZWI  C6    C5   C4    109.91  3.000
 ZWI  H61   C6   H62   106.47  3.000
 ZWI  H61   C6   C7    109.65  3.000
 ZWI  H62   C6   C7    109.55  3.000
 ZWI  H61   C6   C5    109.69  3.000
 ZWI  H62   C6   C5    109.60  3.000
 ZWI  C7    C6   C5    111.74  3.000
 ZWI  H72   C7   H71   106.10  3.000
 ZWI  H72   C7   C8    109.24  3.000
 ZWI  H71   C7   C8    109.32  3.000
 ZWI  H72   C7   C6    109.23  3.000
 ZWI  H71   C7   C6    109.30  3.000
 ZWI  C8    C7   C6    113.38  3.000
 ZWI  H81   C8   H82   106.11  3.000
 ZWI  H81   C8   C10   109.47  3.000
 ZWI  H82   C8   C10   109.47  3.000
 ZWI  H81   C8   C7    109.44  3.000
 ZWI  H82   C8   C7    109.42  3.000
 ZWI  C10   C8   C7    112.71  3.000
 ZWI  H102  C10  H101  105.97  3.000
 ZWI  H102  C10  C9    109.27  3.000
 ZWI  H101  C10  C9    109.23  3.000
 ZWI  H102  C10  C8    109.30  3.000
 ZWI  H101  C10  C8    109.24  3.000
 ZWI  C9    C10  C8    113.55  3.000
 ZWI  H92   C9   H91   106.06  3.000
 ZWI  H92   C9   C11   109.38  3.000
 ZWI  H91   C9   C11   109.42  3.000
 ZWI  H92   C9   C10   109.37  3.000
 ZWI  H91   C9   C10   109.38  3.000
 ZWI  C11   C9   C10   112.98  3.000
 ZWI  H111  C11  H112  105.96  3.000
 ZWI  H111  C11  C12   109.21  3.000
 ZWI  H112  C11  C12   109.21  3.000
 ZWI  H111  C11  C9    109.34  3.000
 ZWI  H112  C11  C9    109.32  3.000
 ZWI  C12   C11  C9    113.51  3.000
 ZWI  H122  C12  H121  106.07  3.000
 ZWI  H122  C12  C13   109.70  3.000
 ZWI  H121  C12  C13   109.61  3.000
 ZWI  H122  C12  C11   109.35  3.000
 ZWI  H121  C12  C11   109.25  3.000
 ZWI  C13   C12  C11   112.64  3.000
 ZWI  H131  C13  H133  107.51  3.000
 ZWI  H131  C13  H132  107.62  3.000
 ZWI  H133  C13  H132  107.61  3.000
 ZWI  H131  C13  C12   111.04  3.000
 ZWI  H133  C13  C12   111.07  3.000
 ZWI  H132  C13  C12   111.79  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
 ZWI  Var_01  C2    C1   S1   O3    -60.83  30.0  3
 ZWI  Var_02  C3    C2   C1   S1   -179.80  30.0  1
 ZWI  Var_03  N1    C3   C2   C1    179.20  30.0  1
 ZWI  Var_04  C4    N1   C3   C2   -179.92  30.0  1
 ZWI  Var_05  C5    C4   N1   C3    179.56  30.0  1
 ZWI  Var_06  C6    C5   C4   N1   -180.00  30.0  1
 ZWI  Var_07  C7    C6   C5   C4   -179.87  30.0  1
 ZWI  Var_08  C8    C7   C6   C5   -178.49  30.0  1
 ZWI  Var_09  C10   C8   C7   C6   -179.55  30.0  1
 ZWI  Var_10  C9    C10  C8   C7    179.67  30.0  1
 ZWI  Var_11  C11   C9   C10  C8   -179.03  30.0  1
 ZWI  Var_12  C12   C11  C9   C10   179.24  30.0  1
 ZWI  Var_13  C13   C12  C11  C9    179.71  30.0  1
 ZWI  Var_14  H152  C15  N1   C3    -61.96  30.0  3
 ZWI  Var_15  H141  C14  N1   C3     62.55  30.0  3
 ZWI  Var_16  H132  C13  C12  C11  -178.79  30.0  3

