# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:48:34 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(CCO)(CCO)CCO
#
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
 TAM  TAM  3-amino-3-(2-hydroxyethyl)pentane-1,5-diol  ligand  28  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TAM
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
 TAM  C    C  CT    0   0.047   1.8230  -0.1872  -1.2103
 TAM  C1   C  CH2   0  -0.438   0.9982   0.2147   0.0244
 TAM  C2   C  CH2   0  -0.432   1.5518  -1.6815  -1.4528
 TAM  C3   C  CH2   0  -0.502   1.4556   0.6684  -2.4408
 TAM  C4   C  CH2   0  -0.152   1.0626   1.6804   0.4201
 TAM  C5   C  CH2   0  -0.151   2.2588  -2.2991  -2.6465
 TAM  C6   C  CH2   0  -0.154   0.0009   0.6149  -2.8884
 TAM  N    N  NH2   0  -0.795   3.2420  -0.0374  -0.8727
 TAM  O4   O  OH1   0  -0.674   0.2964   1.8440   1.5963
 TAM  O5   O  OH1   0  -0.674   1.9435  -3.6767  -2.6681
 TAM  O6   O  OH1   0  -0.668  -0.2574   1.4710  -3.9825
 TAM  H11  H  HCH2  0   0.235   1.3455  -0.3896   0.8684
 TAM  H12  H  HCH2  0   0.226  -0.0493  -0.0553  -0.1387
 TAM  H21  H  HCH2  0   0.224   0.4758  -1.8400  -1.5682
 TAM  H22  H  HCH2  0   0.234   1.8531  -2.2220  -0.5504
 TAM  H31  H  HCH2  0   0.234   1.7205   1.7113  -2.2393
 TAM  H32  H  HCH2  0   0.229   2.0904   0.3633  -3.2811
 TAM  H41  H  HCH2  0   0.195   0.6765   2.3128  -0.3890
 TAM  H42  H  HCH2  0   0.189   2.1028   1.9873   0.5905
 TAM  H51  H  HCH2  0   0.189   3.3437  -2.1497  -2.5692
 TAM  H52  H  HCH2  0   0.193   1.9389  -1.8107  -3.5752
 TAM  H61  H  HCH2  0   0.217  -0.6586   0.9470  -2.0836
 TAM  H62  H  HCH2  0   0.196  -0.2880  -0.4177  -3.1222
 TAM  HN1  H  HNH2  0   0.341   3.4449   0.9346  -0.6710
 TAM  HN2  H  HNH2  0   0.341   3.8126  -0.2533  -1.6820
 TAM  HO4  H  HOH1  0   0.453   0.3281   2.7717   1.8460
 TAM  HO5  H  HOH1  0   0.453   2.3684  -4.0686  -3.4360
 TAM  HO6  H  HOH1  0   0.445   0.2903   1.1857  -4.7202

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
 TAM  C   C1   single  1.538  0.020  1.538
 TAM  C   C2   single  1.538  0.020  1.538
 TAM  C   C3   single  1.543  0.020  1.543
 TAM  C   N    single  1.466  0.020  1.466
 TAM  C1  C4   single  1.520  0.020  1.520
 TAM  C1  H11  single  0.970  0.020  1.090
 TAM  C1  H12  single  0.970  0.020  1.090
 TAM  C2  C5   single  1.519  0.020  1.519
 TAM  C2  H21  single  0.970  0.020  1.090
 TAM  C2  H22  single  0.970  0.020  1.090
 TAM  C3  C6   single  1.523  0.020  1.523
 TAM  C3  H31  single  0.970  0.020  1.090
 TAM  C3  H32  single  0.970  0.020  1.090
 TAM  C4  O4   single  1.413  0.020  1.413
 TAM  C4  H41  single  0.970  0.020  1.090
 TAM  C4  H42  single  0.970  0.020  1.090
 TAM  C5  O5   single  1.413  0.020  1.413
 TAM  C5  H51  single  0.970  0.020  1.090
 TAM  C5  H52  single  0.970  0.020  1.090
 TAM  C6  O6   single  1.413  0.020  1.413
 TAM  C6  H61  single  0.970  0.020  1.090
 TAM  C6  H62  single  0.970  0.020  1.090
 TAM  N   HN1  single  0.890  0.020  1.040
 TAM  N   HN2  single  0.890  0.020  1.040
 TAM  O4  HO4  single  0.850  0.020  0.980
 TAM  O5  HO5  single  0.850  0.020  0.980
 TAM  O6  HO6  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
 TAM  N    C   C3   110.94  3.000
 TAM  N    C   C2   107.83  3.000
 TAM  C3   C   C2   111.78  3.000
 TAM  N    C   C1   107.91  3.000
 TAM  C3   C   C1   111.56  3.000
 TAM  C2   C   C1   106.61  3.000
 TAM  H12  C1  H11  106.41  3.000
 TAM  H12  C1  C4   108.51  3.000
 TAM  H11  C1  C4   108.56  3.000
 TAM  H12  C1  C    109.22  3.000
 TAM  H11  C1  C    107.73  3.000
 TAM  C4   C1  C    116.00  3.000
 TAM  H22  C2  H21  106.64  3.000
 TAM  H22  C2  C5   108.61  3.000
 TAM  H21  C2  C5   108.43  3.000
 TAM  H22  C2  C    107.54  3.000
 TAM  H21  C2  C    109.33  3.000
 TAM  C5   C2  C    115.91  3.000
 TAM  H32  C3  H31  105.43  3.000
 TAM  H32  C3  C6   108.54  3.000
 TAM  H31  C3  C6   108.58  3.000
 TAM  H32  C3  C    108.60  3.000
 TAM  H31  C3  C    108.90  3.000
 TAM  C6   C3  C    116.25  3.000
 TAM  H42  C4  H41  106.67  3.000
 TAM  H42  C4  O4   110.62  3.000
 TAM  H41  C4  O4   110.87  3.000
 TAM  H42  C4  C1   110.50  3.000
 TAM  H41  C4  C1   110.42  3.000
 TAM  O4   C4  C1   107.78  3.000
 TAM  H52  C5  H51  106.69  3.000
 TAM  H52  C5  O5   110.86  3.000
 TAM  H51  C5  O5   110.74  3.000
 TAM  H52  C5  C2   110.40  3.000
 TAM  H51  C5  C2   110.45  3.000
 TAM  O5   C5  C2   107.73  3.000
 TAM  H62  C6  H61  106.50  3.000
 TAM  H62  C6  O6   110.91  3.000
 TAM  H61  C6  O6   106.02  3.000
 TAM  H62  C6  C3   110.31  3.000
 TAM  H61  C6  C3   110.46  3.000
 TAM  O6   C6  C3   112.39  3.000
 TAM  HN2  N   HN1  104.52  3.000
 TAM  HN2  N   C    109.83  3.000
 TAM  HN1  N   C    109.73  3.000
 TAM  HO4  O4  C4   108.06  3.000
 TAM  HO5  O5  C5   108.12  3.000
 TAM  HO6  O6  C6   108.06  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
 TAM  Var_01  O4   C4  C1  C   -177.54  30.0  3
 TAM  Var_02  O5   C5  C2  C    177.15  30.0  3
 TAM  Var_03  O6   C6  C3  C    177.41  30.0  3
 TAM  Var_04  C5   C2  C   C1   179.34  30.0  3
 TAM  Var_05  C6   C3  C   C1   -59.00  30.0  3
 TAM  Var_06  C4   C1  C   C2  -177.40  30.0  3
 TAM  Var_07  HN1  N   C   C1   -62.98  30.0  3

