# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:43:27 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]C(CO)(CO)CO
#
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
 TRS  TRS  1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium  ligand  20  8  .  2009-04-14  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TRS
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
 TRS  C    C  CT    0  -0.101  63.2445  58.8061   2.9216
 TRS  C1   C  CH2   0  -0.120  62.8369  60.2816   3.0007
 TRS  C2   C  CH2   0  -0.121  62.9600  58.1850   1.5585
 TRS  C3   C  CH2   0  -0.119  62.5951  57.9600   4.0109
 TRS  N    N  NT3   1  -0.785  64.7295  58.7659   3.1377
 TRS  O1   O  OH1   0  -0.656  61.4564  60.3477   2.7774
 TRS  O2   O  OH1   0  -0.660  63.6222  58.9393   0.5776
 TRS  O3   O  OH1   0  -0.661  62.9632  58.4836   5.2603
 TRS  H11  H  HCH2  0   0.231  63.1154  60.6789   3.9845
 TRS  H12  H  HCH2  0   0.229  63.4030  60.8548   2.2565
 TRS  H21  H  HCH2  0   0.236  63.3044  57.1429   1.5710
 TRS  H22  H  HCH2  0   0.238  61.8757  58.1621   1.4093
 TRS  H31  H  HCH2  0   0.238  61.5117  57.9724   3.8542
 TRS  H32  H  HCH2  0   0.235  62.9271  56.9207   3.8926
 TRS  HN1  H  HNT3  0   0.474  65.0936  57.8108   3.1049
 TRS  HN2  H  HNT3  0   0.470  65.2302  59.2968   2.4222
 TRS  HN3  H  HNT3  0   0.470  64.9883  59.1485   4.0494
 TRS  HO1  H  HOH1  0   0.466  61.1721  61.2586   2.8986
 TRS  HO2  H  HOH1  0   0.468  63.6284  58.4404  -0.2446
 TRS  HO3  H  HOH1  0   0.469  62.7377  57.8446   5.9427

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
 TRS  C   C1   single  1.533  0.020  1.533
 TRS  C   C2   single  1.525  0.020  1.525
 TRS  C   C3   single  1.525  0.020  1.525
 TRS  C   N    single  1.501  0.020  1.501
 TRS  C1  O1   single  1.400  0.020  1.400
 TRS  C1  H11  single  0.970  0.020  1.090
 TRS  C1  H12  single  0.970  0.020  1.090
 TRS  C2  O2   single  1.403  0.020  1.403
 TRS  C2  H21  single  0.970  0.020  1.090
 TRS  C2  H22  single  0.970  0.020  1.090
 TRS  C3  O3   single  1.404  0.020  1.404
 TRS  C3  H31  single  0.970  0.020  1.090
 TRS  C3  H32  single  0.970  0.020  1.090
 TRS  N   HN1  single  0.890  0.020  1.040
 TRS  N   HN2  single  0.890  0.020  1.040
 TRS  N   HN3  single  0.890  0.020  1.040
 TRS  O1  HO1  single  0.850  0.020  0.980
 TRS  O2  HO2  single  0.850  0.020  0.980
 TRS  O3  HO3  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
 TRS  N    C   C3   107.67  3.000
 TRS  N    C   C2   107.60  3.000
 TRS  C3   C   C2   109.47  3.000
 TRS  N    C   C1   106.35  3.000
 TRS  C3   C   C1   112.58  3.000
 TRS  C2   C   C1   112.87  3.000
 TRS  H12  C1  H11  106.76  3.000
 TRS  H12  C1  O1   112.09  3.000
 TRS  H11  C1  O1   112.10  3.000
 TRS  H12  C1  C    109.31  3.000
 TRS  H11  C1  C    109.11  3.000
 TRS  O1   C1  C    107.42  3.000
 TRS  H22  C2  H21  107.00  3.000
 TRS  H22  C2  O2   112.54  3.000
 TRS  H21  C2  O2   111.73  3.000
 TRS  H22  C2  C    108.37  3.000
 TRS  H21  C2  C    108.54  3.000
 TRS  O2   C2  C    108.54  3.000
 TRS  H32  C3  H31  107.13  3.000
 TRS  H32  C3  O3   111.70  3.000
 TRS  H31  C3  O3   112.50  3.000
 TRS  H32  C3  C    108.65  3.000
 TRS  H31  C3  C    108.24  3.000
 TRS  O3   C3  C    108.50  3.000
 TRS  HN3  N   HN2  107.82  3.000
 TRS  HN3  N   HN1  106.74  3.000
 TRS  HN2  N   HN1  106.75  3.000
 TRS  HN3  N   C    111.65  3.000
 TRS  HN2  N   C    111.71  3.000
 TRS  HN1  N   C    111.88  3.000
 TRS  HO1  O1  C1   108.42  3.000
 TRS  HO2  O2  C2   108.77  3.000
 TRS  HO3  O3  C3   108.80  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
 TRS  Var_01  O2   C2  C  C1   56.72  30.0  3
 TRS  Var_02  O3   C3  C  C1  -58.53  30.0  3
 TRS  Var_03  O1   C1  C  C2   61.19  30.0  3
 TRS  Var_04  HN1  N   C  C1  179.79  30.0  3

