# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:26:42 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: N,N-bis(2-hydroxyethyl)glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN(CCO)CC(O)=O
#
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
 BCN  BCN  N,N-bis(2-hydroxyethyl)glycine  ligand  24  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BCN
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
 BCN  N1   N  NT    0  -0.401  -0.5333   0.3056  -0.5674
 BCN  C1   C  CH2   0  -0.413   0.4875   0.9172   0.2433
 BCN  C2   C  C     0   0.550   1.2336  -0.0668   1.1123
 BCN  O21  O  O     0  -0.446   1.2895  -1.2562   0.9388
 BCN  O22  O  OH1   0  -0.604   1.9143   0.5632   2.0684
 BCN  C3   C  CH2   0  -0.304  -1.8402   0.3004   0.0619
 BCN  C4   C  CH2   0  -0.165  -1.9536  -0.5956   1.2780
 BCN  O4   O  OH1   0  -0.666  -1.2636  -0.0281   2.3726
 BCN  C5   C  CH2   0  -0.308  -0.5671   0.8264  -1.9235
 BCN  C6   C  CH2   0  -0.158   0.5840   0.3520  -2.7862
 BCN  O6   O  OH1   0  -0.666   0.5094  -1.0448  -2.9470
 BCN  H11  H  HCH2  0   0.278   1.2510   1.3754  -0.3951
 BCN  H12  H  HCH2  0   0.250   0.1052   1.7394   0.8628
 BCN  HO2  H  HOH1  0   0.475   2.4433  -0.0745   2.5698
 BCN  H31  H  HCH2  0   0.238  -2.5589  -0.0792  -0.6675
 BCN  H32  H  HCH2  0   0.197  -2.1782   1.3164   0.3323
 BCN  H41  H  HCH2  0   0.201  -1.5656  -1.5876   1.0240
 BCN  H42  H  HCH2  0   0.204  -3.0210  -0.7104   1.5079
 BCN  HO4  H  HOH1  0   0.456  -1.2301  -0.6793   3.0788
 BCN  H51  H  HCH2  0   0.234  -1.4976   0.4978  -2.3928
 BCN  H52  H  HCH2  0   0.204  -0.5822   1.9278  -1.9562
 BCN  H61  H  HCH2  0   0.200   0.5063   0.8778  -3.7472
 BCN  H62  H  HCH2  0   0.193   1.5450   0.6558  -2.3492
 BCN  HO6  H  HOH1  0   0.451   1.2237  -1.3123  -3.5314

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
 BCN  N1   C1   single  1.440  0.020  1.440
 BCN  N1   C3   single  1.451  0.020  1.451
 BCN  N1   C5   single  1.453  0.020  1.453
 BCN  C1   C2   single  1.510  0.020  1.510
 BCN  C1   H11  single  0.970  0.020  1.090
 BCN  C1   H12  single  0.970  0.020  1.090
 BCN  C2   O21  double  1.203  0.020  1.203
 BCN  C2   O22  single  1.332  0.020  1.332
 BCN  O22  HO2  single  0.850  0.020  0.980
 BCN  C3   C4   single  1.515  0.020  1.515
 BCN  C3   H31  single  0.970  0.020  1.090
 BCN  C3   H32  single  0.970  0.020  1.090
 BCN  C4   O4   single  1.413  0.020  1.413
 BCN  C4   H41  single  0.970  0.020  1.090
 BCN  C4   H42  single  0.970  0.020  1.090
 BCN  O4   HO4  single  0.850  0.020  0.980
 BCN  C5   C6   single  1.515  0.020  1.515
 BCN  C5   H51  single  0.970  0.020  1.090
 BCN  C5   H52  single  0.970  0.020  1.090
 BCN  C6   O6   single  1.408  0.020  1.408
 BCN  C6   H61  single  0.970  0.020  1.090
 BCN  C6   H62  single  0.970  0.020  1.090
 BCN  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
 BCN  C5   N1   C3   112.66  3.000
 BCN  C5   N1   C1   112.94  3.000
 BCN  C3   N1   C1   113.33  3.000
 BCN  H12  C1   H11  104.96  3.000
 BCN  H12  C1   C2   109.59  3.000
 BCN  H11  C1   C2   105.28  3.000
 BCN  H12  C1   N1   112.88  3.000
 BCN  H11  C1   N1   110.09  3.000
 BCN  C2   C1   N1   113.43  3.000
 BCN  O22  C2   O21  123.18  3.000
 BCN  O22  C2   C1   110.94  3.000
 BCN  O21  C2   C1   125.74  3.000
 BCN  HO2  O22  C2   109.84  3.000
 BCN  H32  C3   H31  106.37  3.000
 BCN  H32  C3   C4   108.94  3.000
 BCN  H31  C3   C4   106.33  3.000
 BCN  H32  C3   N1   112.25  3.000
 BCN  H31  C3   N1   107.73  3.000
 BCN  C4   C3   N1   114.70  3.000
 BCN  H42  C4   H41  107.35  3.000
 BCN  H42  C4   O4   110.77  3.000
 BCN  H41  C4   O4   111.74  3.000
 BCN  H42  C4   C3   107.63  3.000
 BCN  H41  C4   C3   108.85  3.000
 BCN  O4   C4   C3   110.36  3.000
 BCN  HO4  O4   C4   108.30  3.000
 BCN  H52  C5   H51  106.04  3.000
 BCN  H52  C5   C6   107.85  3.000
 BCN  H51  C5   C6   107.96  3.000
 BCN  H52  C5   N1   112.72  3.000
 BCN  H51  C5   N1   108.23  3.000
 BCN  C6   C5   N1   113.68  3.000
 BCN  H62  C6   H61  106.12  3.000
 BCN  H62  C6   O6   111.47  3.000
 BCN  H61  C6   O6   111.79  3.000
 BCN  H62  C6   C5   110.59  3.000
 BCN  H61  C6   C5   107.14  3.000
 BCN  O6   C6   C5   109.60  3.000
 BCN  HO6  O6   C6   107.83  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
 BCN  CONST_01  HO2  O22  C2  C1  180.00   0.0  0
 BCN  Var_01    O21  C2   C1  N1   19.90  30.0  3
 BCN  Var_02    O4   C4   C3  N1   72.88  30.0  3
 BCN  Var_03    O6   C6   C5  N1   63.68  30.0  3
 BCN  Var_04    C4   C3   N1  C1  -67.95  30.0  3
 BCN  Var_05    C6   C5   N1  C1   73.36  30.0  3
 BCN  Var_06    C3   N1   C1  C2   92.43  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BCN  plan-1  C1   0.020
 BCN  plan-1  C2   0.020
 BCN  plan-1  O21  0.020
 BCN  plan-1  O22  0.020
 BCN  plan-1  HO2  0.020

