# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:57:53 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 3-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(CO)(CO)NCCC[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
 T3A  T3A  '3-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}propane-1-sulfonic acid'  ligand  31  15  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T3A
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
 T3A  S1   S  S      0   1.402  -3.8082  -0.0458   0.2251
 T3A  O1   O  OS     0  -0.773  -3.8380   1.0056   1.2625
 T3A  O2   O  OS     0  -0.773  -3.8128  -1.4115   0.7893
 T3A  O3   O  OS    -1  -0.770  -4.8300   0.1475  -0.8243
 T3A  C1   C  CH2    0  -0.632  -2.2251   0.1334  -0.6130
 T3A  C2   C  CH2    0  -0.451  -1.0349  -0.0330   0.3157
 T3A  C3   C  CH2    0  -0.258   0.2805   0.1268  -0.4345
 T3A  N1   N  NH1    0  -0.612   1.3959  -0.0303   0.4788
 T3A  C4   C  CT     0  -0.014   2.7413  -0.0341  -0.0902
 T3A  C5   C  CH2    0  -0.140   3.6827   0.0568   1.1160
 T3A  O5   O  OH1    0  -0.676   5.0240  -0.0152   0.6885
 T3A  C6   C  CH2    0  -0.151   2.9475   1.1618  -1.0182
 T3A  O6   O  OH1    0  -0.668   2.6481   2.3582  -0.3401
 T3A  C7   C  CH2    0  -0.132   3.0262  -1.2936  -0.9206
 T3A  O7   O  OH1    0  -0.673   2.8833  -2.4282  -0.0962
 T3A  H11  H  HCH2   0   0.257  -2.2212   1.1210  -1.0809
 T3A  H12  H  HCH2   0   0.257  -2.2038  -0.6095  -1.4141
 T3A  H21  H  HCH2   0   0.228  -1.0721  -1.0216   0.7819
 T3A  H22  H  HCH2   0   0.232  -1.0822   0.7040   1.1202
 T3A  H31  H  HCH2   0   0.224   0.3120   1.1273  -0.8725
 T3A  H32  H  HCH2   0   0.191   0.2926  -0.5820  -1.2771
 T3A  HN1  H  HNH1   0   0.338   1.2738  -0.8962   0.9916
 T3A  H51  H  HCH2   0   0.197   3.4459  -0.7549   1.8169
 T3A  H52  H  HCH2   0   0.209   3.4765   0.9950   1.6412
 T3A  HO5  H  HOH1   0   0.456   5.5875   0.1676   1.4449
 T3A  H61  H  HCH2   0   0.216   3.9857   1.1505  -1.3705
 T3A  H62  H  HCH2   0   0.206   2.3174   1.0429  -1.9102
 T3A  HO6  H  HOH1   0   0.454   2.8229   3.0874  -0.9411
 T3A  H71  H  HCH2   0   0.202   2.3219  -1.3274  -1.7623
 T3A  H72  H  HCH2   0   0.199   4.0314  -1.2381  -1.3556
 T3A  HO7  H  HOH1   0   0.457   2.9532  -3.2114  -0.6481

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
 T3A  S1  O1   deloc   1.477  0.020  1.477
 T3A  S1  O2   deloc   1.478  0.020  1.478
 T3A  S1  O3   deloc   1.477  0.020  1.477
 T3A  S1  C1   single  1.800  0.020  1.800
 T3A  C1  C2   single  1.519  0.020  1.519
 T3A  C1  H11  single  0.970  0.020  1.090
 T3A  C1  H12  single  0.970  0.020  1.090
 T3A  C2  C3   single  1.523  0.020  1.523
 T3A  C2  H21  single  0.970  0.020  1.090
 T3A  C2  H22  single  0.970  0.020  1.090
 T3A  C3  N1   single  1.450  0.020  1.450
 T3A  C3  H31  single  0.970  0.020  1.090
 T3A  C3  H32  single  0.970  0.020  1.090
 T3A  N1  C4   single  1.461  0.020  1.461
 T3A  N1  HN1  single  0.890  0.020  1.040
 T3A  C4  C5   single  1.533  0.020  1.533
 T3A  C4  C6   single  1.528  0.020  1.528
 T3A  C4  C7   single  1.535  0.020  1.535
 T3A  C5  O5   single  1.410  0.020  1.410
 T3A  C5  H51  single  0.970  0.020  1.090
 T3A  C5  H52  single  0.970  0.020  1.090
 T3A  O5  HO5  single  0.850  0.020  0.980
 T3A  C6  O6   single  1.407  0.020  1.407
 T3A  C6  H61  single  0.970  0.020  1.090
 T3A  C6  H62  single  0.970  0.020  1.090
 T3A  O6  HO6  single  0.850  0.020  0.980
 T3A  C7  O7   single  1.410  0.020  1.410
 T3A  C7  H71  single  0.970  0.020  1.090
 T3A  C7  H72  single  0.970  0.020  1.090
 T3A  O7  HO7  single  0.850  0.020  0.980

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
 T3A  C1   S1  O3   105.33  3.000
 T3A  C1   S1  O2   105.81  3.000
 T3A  O3   S1  O2   112.95  3.000
 T3A  C1   S1  O1   105.89  3.000
 T3A  O3   S1  O1   113.06  3.000
 T3A  O2   S1  O1   112.93  3.000
 T3A  H12  C1  H11  107.48  3.000
 T3A  H12  C1  C2   111.01  3.000
 T3A  H11  C1  C2   110.98  3.000
 T3A  H12  C1  S1   106.91  3.000
 T3A  H11  C1  S1   107.00  3.000
 T3A  C2   C1  S1   113.17  3.000
 T3A  H22  C2  H21  107.13  3.000
 T3A  H22  C2  C3   109.24  3.000
 T3A  H21  C2  C3   109.53  3.000
 T3A  H22  C2  C1   110.04  3.000
 T3A  H21  C2  C1   109.45  3.000
 T3A  C3   C2  C1   111.36  3.000
 T3A  H32  C3  H31  106.40  3.000
 T3A  H32  C3  N1   113.81  3.000
 T3A  H31  C3  N1   109.24  3.000
 T3A  H32  C3  C2   108.60  3.000
 T3A  H31  C3  C2   108.57  3.000
 T3A  N1   C3  C2   110.05  3.000
 T3A  HN1  N1  C4   107.80  3.000
 T3A  HN1  N1  C3   108.57  3.000
 T3A  C4   N1  C3   117.61  3.000
 T3A  C7   C4  C6   106.77  3.000
 T3A  C7   C4  C5   111.12  3.000
 T3A  C6   C4  C5   110.41  3.000
 T3A  C7   C4  N1   112.56  3.000
 T3A  C6   C4  N1   111.03  3.000
 T3A  C5   C4  N1   105.01  3.000
 T3A  H52  C5  H51  106.65  3.000
 T3A  H52  C5  O5   111.62  3.000
 T3A  H51  C5  O5   111.16  3.000
 T3A  H52  C5  C4   108.22  3.000
 T3A  H51  C5  C4   109.02  3.000
 T3A  O5   C5  C4   110.05  3.000
 T3A  HO5  O5  C5   108.03  3.000
 T3A  H62  C6  H61  106.33  3.000
 T3A  H62  C6  O6   111.17  3.000
 T3A  H61  C6  O6   111.41  3.000
 T3A  H62  C6  C4   109.34  3.000
 T3A  H61  C6  C4   108.35  3.000
 T3A  O6   C6  C4   110.12  3.000
 T3A  HO6  O6  C6   107.75  3.000
 T3A  H72  C7  H71  106.58  3.000
 T3A  H72  C7  O7   111.44  3.000
 T3A  H71  C7  O7   111.01  3.000
 T3A  H72  C7  C4   110.07  3.000
 T3A  H71  C7  C4   108.72  3.000
 T3A  O7   C7  C4   108.98  3.000
 T3A  HO7  O7  C7   108.23  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
 T3A  Var_01  C3  C2  C1  S1  -179.98  30.0  3
 T3A  Var_02  C2  C1  S1  O1    59.91  30.0  3
 T3A  Var_03  N1  C3  C2  C1   179.71  30.0  3
 T3A  Var_04  C4  N1  C3  C2   174.35  30.0  3
 T3A  Var_05  C5  C4  N1  C3   169.50  30.0  3
 T3A  Var_06  O5  C5  C4  N1   176.70  30.0  3
 T3A  Var_07  O6  C6  C4  N1    54.47  30.0  3
 T3A  Var_08  O7  C7  C4  N1   -59.46  30.0  3

