# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:00:22 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN(CCO)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
 BTB  BTB  2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol  ligand  33  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BTB
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
 BTB  C1   C  CH2   0  -0.130   2.1603  -0.8122   0.8253
 BTB  O1   O  OH1   0  -0.656   2.8322   0.0868  -0.0195
 BTB  C2   C  CT    0  -0.002   0.7019  -1.0078   0.3728
 BTB  C3   C  CH2   0  -0.171  -0.0319  -1.6411   1.5769
 BTB  O3   O  OH1   0  -0.687  -1.3715  -1.9480   1.3082
 BTB  C4   C  CH2   0  -0.176   0.6089  -2.0579  -0.7492
 BTB  O4   O  OH1   0  -0.662   1.6455  -1.9365  -1.7016
 BTB  N    N  NT    0  -0.425   0.0191   0.2395   0.0063
 BTB  C5   C  CH2   0  -0.317  -0.0133   1.2786   1.0207
 BTB  C6   C  CH2   0  -0.151  -1.4072   1.7151   1.4392
 BTB  O6   O  OH1   0  -0.672  -2.0967   0.6386   2.0548
 BTB  C7   C  CH2   0  -0.322   0.1972   0.7448  -1.3445
 BTB  C8   C  CH2   0  -0.151  -1.0672   1.2308  -2.0338
 BTB  O8   O  OH1   0  -0.668  -1.3796   2.5563  -1.6513
 BTB  H11  H  HCH2  0   0.190   2.1586  -0.4360   1.8584
 BTB  H12  H  HCH2  0   0.199   2.6594  -1.7913   0.8653
 BTB  HO1  H  HOH1  0   0.450   3.6772   0.2945   0.3885
 BTB  H31  H  HCH2  0   0.222   0.4810  -2.5705   1.8426
 BTB  H32  H  HCH2  0   0.204   0.0537  -0.9865   2.4537
 BTB  HO3  H  HOH1  0   0.445  -1.8246  -1.0895   1.2965
 BTB  H41  H  HCH2  0   0.213   0.6641  -3.0493  -0.2815
 BTB  H42  H  HCH2  0   0.216  -0.3797  -1.9866  -1.2176
 BTB  HO4  H  HOH1  0   0.453   1.4904  -2.6037  -2.3766
 BTB  H51  H  HCH2  0   0.220   0.5115   2.1760   0.6699
 BTB  H52  H  HCH2  0   0.225   0.5306   0.9691   1.9164
 BTB  H61  H  HCH2  0   0.215  -1.9528   2.0831   0.5694
 BTB  H62  H  HCH2  0   0.188  -1.3018   2.5531   2.1409
 BTB  HO6  H  HOH1  0   0.462  -3.0251   0.8766   2.1307
 BTB  H71  H  HCH2  0   0.201   0.9421   1.5531  -1.3835
 BTB  H72  H  HCH2  0   0.258   0.6002  -0.0431  -1.9729
 BTB  H81  H  HCH2  0   0.191  -0.8976   1.1834  -3.1186
 BTB  H82  H  HCH2  0   0.190  -1.8837   0.5353  -1.8039
 BTB  HO8  H  HOH1  0   0.451  -2.2331   2.7840  -2.0302

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
 BTB  C1  O1   single  1.405  0.020  1.405
 BTB  C1  C2   single  1.540  0.020  1.540
 BTB  C1  H11  single  0.970  0.020  1.090
 BTB  C1  H12  single  0.970  0.020  1.090
 BTB  O1  HO1  single  0.850  0.020  0.980
 BTB  C2  C3   single  1.546  0.020  1.546
 BTB  C2  C4   single  1.539  0.020  1.539
 BTB  C2  N    single  1.468  0.020  1.468
 BTB  C3  O3   single  1.400  0.020  1.400
 BTB  C3  H31  single  0.970  0.020  1.090
 BTB  C3  H32  single  0.970  0.020  1.090
 BTB  O3  HO3  single  0.850  0.020  0.980
 BTB  C4  O4   single  1.413  0.020  1.413
 BTB  C4  H41  single  0.970  0.020  1.090
 BTB  C4  H42  single  0.970  0.020  1.090
 BTB  O4  HO4  single  0.850  0.020  0.980
 BTB  N   C5   single  1.452  0.020  1.452
 BTB  N   C7   single  1.453  0.020  1.453
 BTB  C5  C6   single  1.519  0.020  1.519
 BTB  C5  H51  single  0.970  0.020  1.090
 BTB  C5  H52  single  0.970  0.020  1.090
 BTB  C6  O6   single  1.419  0.020  1.419
 BTB  C6  H61  single  0.970  0.020  1.090
 BTB  C6  H62  single  0.970  0.020  1.090
 BTB  O6  HO6  single  0.850  0.020  0.980
 BTB  C7  C8   single  1.520  0.020  1.520
 BTB  C7  H71  single  0.970  0.020  1.090
 BTB  C7  H72  single  0.970  0.020  1.090
 BTB  C8  O8   single  1.414  0.020  1.414
 BTB  C8  H81  single  0.970  0.020  1.090
 BTB  C8  H82  single  0.970  0.020  1.090
 BTB  O8  HO8  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
 BTB  H12  C1  H11  105.73  3.000
 BTB  H12  C1  C2   109.12  3.000
 BTB  H11  C1  C2   108.56  3.000
 BTB  H12  C1  O1   112.00  3.000
 BTB  H11  C1  O1   110.29  3.000
 BTB  C2   C1  O1   110.95  3.000
 BTB  HO1  O1  C1   107.67  3.000
 BTB  N    C2  C4   111.68  3.000
 BTB  N    C2  C3   108.76  3.000
 BTB  C4   C2  C3   105.05  3.000
 BTB  N    C2  C1   113.95  3.000
 BTB  C4   C2  C1   110.98  3.000
 BTB  C3   C2  C1   105.83  3.000
 BTB  H32  C3  H31  106.03  3.000
 BTB  H32  C3  O3   111.02  3.000
 BTB  H31  C3  O3   107.99  3.000
 BTB  H32  C3  C2   109.94  3.000
 BTB  H31  C3  C2   108.33  3.000
 BTB  O3   C3  C2   113.23  3.000
 BTB  HO3  O3  C3   104.77  3.000
 BTB  H42  C4  H41  106.63  3.000
 BTB  H42  C4  O4   111.59  3.000
 BTB  H41  C4  O4   109.15  3.000
 BTB  H42  C4  C2   108.75  3.000
 BTB  H41  C4  C2   107.61  3.000
 BTB  O4   C4  C2   112.86  3.000
 BTB  HO4  O4  C4   107.17  3.000
 BTB  C7   N   C5   113.78  3.000
 BTB  C7   N   C2   118.06  3.000
 BTB  C5   N   C2   116.34  3.000
 BTB  H52  C5  H51  104.81  3.000
 BTB  H52  C5  C6   108.19  3.000
 BTB  H51  C5  C6   106.97  3.000
 BTB  H52  C5  N    111.02  3.000
 BTB  H51  C5  N    110.56  3.000
 BTB  C6   C5  N    114.73  3.000
 BTB  H62  C6  H61  107.47  3.000
 BTB  H62  C6  O6   110.39  3.000
 BTB  H61  C6  O6   111.02  3.000
 BTB  H62  C6  C5   107.89  3.000
 BTB  H61  C6  C5   109.64  3.000
 BTB  O6   C6  C5   110.33  3.000
 BTB  HO6  O6  C6   108.40  3.000
 BTB  H72  C7  H71  105.16  3.000
 BTB  H72  C7  C8   106.17  3.000
 BTB  H71  C7  C8   108.20  3.000
 BTB  H72  C7  N    109.35  3.000
 BTB  H71  C7  N    111.81  3.000
 BTB  C8   C7  N    115.52  3.000
 BTB  H82  C8  H81  107.12  3.000
 BTB  H82  C8  O8   111.91  3.000
 BTB  H81  C8  O8   109.97  3.000
 BTB  H82  C8  C7   108.75  3.000
 BTB  H81  C8  C7   107.79  3.000
 BTB  O8   C8  C7   111.14  3.000
 BTB  HO8  O8  C8   108.15  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
 BTB  Var_01  O3  C3  C2  C1  -177.06  30.0  3
 BTB  Var_02  O4  C4  C2  C1   -41.25  30.0  3
 BTB  Var_03  C5  N   C2  C1   -56.23  30.0  3
 BTB  Var_04  C3  C2  C1  O1  -163.21  30.0  3
 BTB  Var_05  C6  C5  N   C2  -120.75  30.0  3
 BTB  Var_06  C8  C7  N   C2   135.60  30.0  3
 BTB  Var_07  O6  C6  C5  N     63.93  30.0  3
 BTB  Var_08  O8  C8  C7  N     82.63  30.0  3

