# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 10:13:46 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
 148  148  2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol  ligand  33  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_148
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
 148  O1   O  OH1   0  -0.658   2.8688   0.0766  -0.0479
 148  O2   O  OH1   0  -0.688  -1.3339  -1.9457   1.3133
 148  O3   O  OH1   0  -0.663   1.6634  -1.9234  -1.7184
 148  O4   O  OH1   0  -0.671  -2.0571   0.6358   2.0702
 148  O5   O  OH1   0  -0.668  -1.3199   2.6114  -1.6154
 148  N1   N  NT    0  -0.425   0.0455   0.2446   0.0060
 148  C1   C  CT    0  -0.002   0.7324  -1.0028   0.3651
 148  C2   C  CH2   0  -0.131   2.1927  -0.8070   0.8103
 148  C3   C  CH2   0  -0.171   0.0073  -1.6391   1.5732
 148  C4   C  CH2   0  -0.176   0.6353  -2.0515  -0.7575
 148  C5   C  CH2   0  -0.318   0.0194   1.2812   1.0232
 148  C6   C  CH2   0  -0.151  -1.3719   1.7148   1.4542
 148  C7   C  CH2   0  -0.321   0.2083   0.7537  -1.3445
 148  C8   C  CH2   0  -0.153  -1.0569   1.2770  -2.0045
 148  HO1  H  HOH1  0   0.450   3.6980   0.3169   0.3742
 148  HO2  H  HOH1  0   0.446  -1.7893  -1.0880   1.3156
 148  HO3  H  HOH1  0   0.453   1.4980  -2.5802  -2.4011
 148  HO4  H  HOH1  0   0.462  -2.9861   0.8709   2.1481
 148  HO5  H  HOH1  0   0.451  -2.1713   2.8675  -1.9807
 148  H21  H  HCH2  0   0.192   2.1954  -0.4167   1.8376
 148  H22  H  HCH2  0   0.199   2.6871  -1.7879   0.8625
 148  H31  H  HCH2  0   0.222   0.5228  -2.5687   1.8328
 148  H32  H  HCH2  0   0.205   0.0986  -0.9861   2.4506
 148  H41  H  HCH2  0   0.213   0.6999  -3.0429  -0.2910
 148  H42  H  HCH2  0   0.216  -0.3577  -1.9849  -1.2176
 148  H51  H  HCH2  0   0.220   0.5398   2.1811   0.6717
 148  H52  H  HCH2  0   0.227   0.5711   0.9699   1.9136
 148  H61  H  HCH2  0   0.215  -1.9242   2.0864   0.5902
 148  H62  H  HCH2  0   0.188  -1.2616   2.5500   2.1582
 148  H71  H  HCH2  0   0.198   0.9731   1.5430  -1.3974
 148  H72  H  HCH2  0   0.258   0.5764  -0.0418  -1.9850
 148  H81  H  HCH2  0   0.193  -0.9141   1.2247  -3.0928
 148  H82  H  HCH2  0   0.191  -1.8885   0.6067  -1.7549

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
 148  O1  C2   single  1.405  0.020  1.405
 148  O1  HO1  single  0.850  0.020  0.980
 148  O2  C3   single  1.400  0.020  1.400
 148  O2  HO2  single  0.850  0.020  0.980
 148  O3  C4   single  1.413  0.020  1.413
 148  O3  HO3  single  0.850  0.020  0.980
 148  O4  C6   single  1.419  0.020  1.419
 148  O4  HO4  single  0.850  0.020  0.980
 148  O5  C8   single  1.415  0.020  1.415
 148  O5  HO5  single  0.850  0.020  0.980
 148  N1  C1   single  1.469  0.020  1.469
 148  N1  C5   single  1.453  0.020  1.453
 148  N1  C7   single  1.452  0.020  1.452
 148  C1  C2   single  1.539  0.020  1.539
 148  C1  C3   single  1.546  0.020  1.546
 148  C1  C4   single  1.539  0.020  1.539
 148  C2  H21  single  0.970  0.020  1.090
 148  C2  H22  single  0.970  0.020  1.090
 148  C3  H31  single  0.970  0.020  1.090
 148  C3  H32  single  0.970  0.020  1.090
 148  C4  H41  single  0.970  0.020  1.090
 148  C4  H42  single  0.970  0.020  1.090
 148  C5  C6   single  1.520  0.020  1.520
 148  C5  H51  single  0.970  0.020  1.090
 148  C5  H52  single  0.970  0.020  1.090
 148  C6  H61  single  0.970  0.020  1.090
 148  C6  H62  single  0.970  0.020  1.090
 148  C7  C8   single  1.520  0.020  1.520
 148  C7  H71  single  0.970  0.020  1.090
 148  C7  H72  single  0.970  0.020  1.090
 148  C8  H81  single  0.970  0.020  1.090
 148  C8  H82  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
 148  HO1  O1  C2   107.71  3.000
 148  HO2  O2  C3   104.80  3.000
 148  HO3  O3  C4   107.20  3.000
 148  HO4  O4  C6   108.41  3.000
 148  HO5  O5  C8   108.15  3.000
 148  C7   N1  C5   113.77  3.000
 148  C7   N1  C1   118.20  3.000
 148  C5   N1  C1   116.32  3.000
 148  C4   C1  C3   105.07  3.000
 148  C4   C1  C2   110.94  3.000
 148  C3   C1  C2   105.74  3.000
 148  C4   C1  N1   111.77  3.000
 148  C3   C1  N1   108.74  3.000
 148  C2   C1  N1   113.98  3.000
 148  H22  C2  H21  105.74  3.000
 148  H22  C2  C1   109.07  3.000
 148  H21  C2  C1   108.54  3.000
 148  H22  C2  O1   111.94  3.000
 148  H21  C2  O1   110.27  3.000
 148  C1   C2  O1   111.09  3.000
 148  H32  C3  H31  106.06  3.000
 148  H32  C3  C1   109.93  3.000
 148  H31  C3  C1   108.31  3.000
 148  H32  C3  O2   111.00  3.000
 148  H31  C3  O2   108.02  3.000
 148  C1   C3  O2   113.22  3.000
 148  H42  C4  H41  106.66  3.000
 148  H42  C4  C1   108.77  3.000
 148  H41  C4  C1   107.56  3.000
 148  H42  C4  O3   111.60  3.000
 148  H41  C4  O3   109.15  3.000
 148  C1   C4  O3   112.84  3.000
 148  H52  C5  H51  104.79  3.000
 148  H52  C5  C6   108.21  3.000
 148  H51  C5  C6   106.92  3.000
 148  H52  C5  N1   111.00  3.000
 148  H51  C5  N1   110.63  3.000
 148  C6   C5  N1   114.75  3.000
 148  H62  C6  H61  107.44  3.000
 148  H62  C6  C5   107.88  3.000
 148  H61  C6  C5   109.65  3.000
 148  H62  C6  O4   110.40  3.000
 148  H61  C6  O4   111.00  3.000
 148  C5   C6  O4   110.38  3.000
 148  H72  C7  H71  105.17  3.000
 148  H72  C7  C8   106.16  3.000
 148  H71  C7  C8   108.10  3.000
 148  H72  C7  N1   109.26  3.000
 148  H71  C7  N1   111.96  3.000
 148  C8   C7  N1   115.54  3.000
 148  H82  C8  H81  107.15  3.000
 148  H82  C8  C7   108.77  3.000
 148  H81  C8  C7   107.78  3.000
 148  H82  C8  O5   111.90  3.000
 148  H81  C8  O5   109.97  3.000
 148  C7   C8  O5   111.10  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
 148  Var_01  N1  C1  C2  O1   -44.82  30.0  1
 148  Var_02  N1  C5  C6  O4    63.81  30.0  1
 148  Var_03  N1  C7  C8  O5    83.09  30.0  1
 148  Var_04  C6  C5  N1  C1  -120.70  30.0  3
 148  Var_05  C8  C7  N1  C1   137.28  30.0  3
 148  Var_06  C5  N1  C1  C2   -56.13  30.0  3

