# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 15:16:42 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2,2',2''-nitrilotriethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN(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
 211  211  2,2',2''-nitrilotriethanol  ligand  25  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_211
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
 211  O1   O  OH1   0  -0.665  -1.6001   2.4323  -0.7639
 211  O2   O  OH1   0  -0.671  -1.3987  -2.6188   0.7024
 211  C1   C  CH2   0  -0.352  -0.3772   1.1698   0.8766
 211  C2   C  CH2   0  -0.162  -0.4847   2.4735   0.0990
 211  O3   O  OH1   0  -0.669   2.5221  -0.7014   1.1541
 211  C3   C  CH2   0  -0.292  -1.2424  -0.6052  -0.5789
 211  C4   C  CH2   0  -0.154  -1.2466  -2.1218  -0.6079
 211  C5   C  CH2   0  -0.300   1.0990  -0.0385  -0.6535
 211  C6   C  CH2   0  -0.180   2.3652   0.2506   0.1268
 211  N1   N  NT    0  -0.397  -0.1120  -0.0458   0.1371
 211  HO1  H  HOH1  0   0.452  -1.5976   3.2339  -1.2944
 211  HO2  H  HOH1  0   0.450  -1.3891  -3.5786   0.6584
 211  H11  H  HCH2  0   0.235   0.4084   1.3114   1.6254
 211  H12  H  HCH2  0   0.236  -1.2980   1.0229   1.4487
 211  H21  H  HCH2  0   0.191   0.4424   2.6565  -0.4599
 211  H22  H  HCH2  0   0.196  -0.5701   3.2883   0.8314
 211  HO3  H  HOH1  0   0.451   3.3617  -0.5287   1.5886
 211  H31  H  HCH2  0   0.226  -2.1643  -0.2735  -0.0960
 211  H32  H  HCH2  0   0.195  -1.3043  -0.2527  -1.6195
 211  H41  H  HCH2  0   0.191  -2.0732  -2.4376  -1.2593
 211  H42  H  HCH2  0   0.190  -0.3276  -2.4995  -1.0747
 211  H51  H  HCH2  0   0.234   1.2092  -1.0212  -1.1191
 211  H52  H  HCH2  0   0.195   1.0636   0.6806  -1.4898
 211  H61  H  HCH2  0   0.208   3.1977   0.2208  -0.5877
 211  H62  H  HCH2  0   0.193   2.3446   1.2718   0.5291

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
 211  O1  C2   single  1.411  0.020  1.411
 211  O1  HO1  single  0.850  0.020  0.980
 211  O2  C4   single  1.410  0.020  1.410
 211  O2  HO2  single  0.850  0.020  0.980
 211  C1  C2   single  1.522  0.020  1.522
 211  C1  N1   single  1.447  0.020  1.447
 211  C1  H11  single  0.970  0.020  1.090
 211  C1  H12  single  0.970  0.020  1.090
 211  C2  H21  single  0.970  0.020  1.090
 211  C2  H22  single  0.970  0.020  1.090
 211  O3  C6   single  1.409  0.020  1.409
 211  O3  HO3  single  0.850  0.020  0.980
 211  C3  C4   single  1.517  0.020  1.517
 211  C3  N1   single  1.450  0.020  1.450
 211  C3  H31  single  0.970  0.020  1.090
 211  C3  H32  single  0.970  0.020  1.090
 211  C4  H41  single  0.970  0.020  1.090
 211  C4  H42  single  0.970  0.020  1.090
 211  C5  C6   single  1.515  0.020  1.515
 211  C5  N1   single  1.446  0.020  1.446
 211  C5  H51  single  0.970  0.020  1.090
 211  C5  H52  single  0.970  0.020  1.090
 211  C6  H61  single  0.970  0.020  1.090
 211  C6  H62  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
 211  HO1  O1  C2   108.13  3.000
 211  HO2  O2  C4   107.97  3.000
 211  H12  C1  H11  105.30  3.000
 211  H12  C1  N1   107.98  3.000
 211  H11  C1  N1   109.07  3.000
 211  H12  C1  C2   108.83  3.000
 211  H11  C1  C2   106.82  3.000
 211  N1   C1  C2   118.12  3.000
 211  H22  C2  H21  106.34  3.000
 211  H22  C2  C1   107.47  3.000
 211  H21  C2  C1   110.08  3.000
 211  H22  C2  O1   111.58  3.000
 211  H21  C2  O1   111.17  3.000
 211  C1   C2  O1   110.08  3.000
 211  HO3  O3  C6   107.78  3.000
 211  H32  C3  H31  105.86  3.000
 211  H32  C3  N1   112.77  3.000
 211  H31  C3  N1   108.81  3.000
 211  H32  C3  C4   107.58  3.000
 211  H31  C3  C4   108.04  3.000
 211  N1   C3  C4   113.40  3.000
 211  H42  C4  H41  106.19  3.000
 211  H42  C4  C3   110.47  3.000
 211  H41  C4  C3   107.50  3.000
 211  H42  C4  O2   111.36  3.000
 211  H41  C4  O2   111.63  3.000
 211  C3   C4  O2   109.58  3.000
 211  H52  C5  H51  105.45  3.000
 211  H52  C5  N1   113.00  3.000
 211  H51  C5  N1   108.22  3.000
 211  H52  C5  C6   107.03  3.000
 211  H51  C5  C6   107.86  3.000
 211  N1   C5  C6   114.78  3.000
 211  H62  C6  H61  106.15  3.000
 211  H62  C6  C5   110.52  3.000
 211  H61  C6  C5   107.06  3.000
 211  H62  C6  O3   111.30  3.000
 211  H61  C6  O3   111.82  3.000
 211  C5   C6  O3   109.85  3.000
 211  C5   N1  C3   112.63  3.000
 211  C5   N1  C1   115.37  3.000
 211  C3   N1  C1   115.68  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
 211  Var_01  N1  C1  C2  O1    64.70  30.0  1
 211  Var_02  N1  C3  C4  O2    64.52  30.0  1
 211  Var_03  C4  C3  N1  C1  -144.91  30.0  1
 211  Var_04  C6  C5  N1  C1    56.74  30.0  1
 211  Var_05  N1  C5  C6  O3    58.12  30.0  1

