# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:31:23 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  23  11  .  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_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  -0.375  -0.6080   0.7729  -0.2802
 BCN  C1   C  CH2    0  -0.457   0.4645   1.4323   0.3993
 BCN  C2   C  C      0   0.395   1.6084   0.5256   0.9007
 BCN  O21  O  O      0  -0.479   1.3102  -0.6532   1.2241
 BCN  O22  O  OC    -1  -0.796   2.7282   1.0473   1.0114
 BCN  C3   C  CH2    0  -0.342  -1.8953   0.6322   0.3476
 BCN  C4   C  CH2    0  -0.150  -2.1994  -0.8229   0.6675
 BCN  O4   O  OH1    0  -0.663  -1.2605  -1.3596   1.5637
 BCN  C5   C  CH2    0  -0.344  -0.5625   0.8010  -1.7176
 BCN  C6   C  CH2    0  -0.138   0.5755   0.0105  -2.3317
 BCN  O6   O  OH1    0  -0.574   0.4003  -1.3627  -2.0840
 BCN  H11  H  HCH2   0   0.213   0.8922   2.2096  -0.2471
 BCN  H12  H  HCH2   0   0.253   0.0815   1.9555   1.2872
 BCN  H31  H  HCH2   0   0.230  -2.6986   1.0367  -0.2813
 BCN  H32  H  HCH2   0   0.201  -1.9121   1.2140   1.2751
 BCN  H41  H  HCH2   0   0.173  -2.2360  -1.3811  -0.2799
 BCN  H42  H  HCH2   0   0.224  -3.1965  -0.9049   1.1146
 BCN  HO4  H  HOH1   0   0.438  -0.3436  -1.0641   1.2942
 BCN  H51  H  HCH2   0   0.199  -1.5051   0.4147  -2.1103
 BCN  H52  H  HCH2   0   0.240  -0.4610   1.8310  -2.1028
 BCN  H61  H  HCH2   0   0.160   0.5905   0.2278  -3.4095
 BCN  H62  H  HCH2   0   0.127   1.5299   0.3781  -1.9320
 BCN  HO6  H  HOH1   0   0.466   1.1618  -1.8262  -2.4412

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  1.431  0.020  1.431
 BCN  N1  C3   single  1.439  0.020  1.439
 BCN  N1  C5   single  1.438  0.020  1.438
 BCN  C1  C2   single  1.543  0.020  1.543
 BCN  C1  H11  single  0.970  0.020  1.090
 BCN  C1  H12  single  0.970  0.020  1.090
 BCN  C2  O21  deloc   1.258  0.020  1.258
 BCN  C2  O22  deloc   1.240  0.020  1.240
 BCN  C3  C4   single  1.521  0.020  1.521
 BCN  C3  H31  single  0.970  0.020  1.090
 BCN  C3  H32  single  0.970  0.020  1.090
 BCN  C4  O4   single  1.405  0.020  1.405
 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  1.406  0.020  1.406
 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   117.78  3.000
 BCN  C5   N1  C1   116.23  3.000
 BCN  C3   N1  C1   120.56  3.000
 BCN  H12  C1  H11  105.93  3.000
 BCN  H12  C1  C2   105.98  3.000
 BCN  H11  C1  C2   108.58  3.000
 BCN  H12  C1  N1   109.99  3.000
 BCN  H11  C1  N1   109.80  3.000
 BCN  C2   C1  N1   116.05  3.000
 BCN  O22  C2  O21  125.82  3.000
 BCN  O22  C2  C1   116.81  3.000
 BCN  O21  C2  C1   117.27  3.000
 BCN  H32  C3  H31  106.17  3.000
 BCN  H32  C3  C4   109.10  3.000
 BCN  H31  C3  C4   109.08  3.000
 BCN  H32  C3  N1   109.34  3.000
 BCN  H31  C3  N1   111.63  3.000
 BCN  C4   C3  N1   111.36  3.000
 BCN  H42  C4  H41  106.45  3.000
 BCN  H42  C4  O4   108.63  3.000
 BCN  H41  C4  O4   112.19  3.000
 BCN  H42  C4  C3   109.84  3.000
 BCN  H41  C4  C3   108.12  3.000
 BCN  O4   C4  C3   111.48  3.000
 BCN  HO4  O4  C4   109.15  3.000
 BCN  H52  C5  H51  106.50  3.000
 BCN  H52  C5  C6   106.03  3.000
 BCN  H51  C5  C6   108.55  3.000
 BCN  H52  C5  N1   111.69  3.000
 BCN  H51  C5  N1   108.98  3.000
 BCN  C6   C5  N1   114.74  3.000
 BCN  H62  C6  H61  106.19  3.000
 BCN  H62  C6  O6   111.78  3.000
 BCN  H61  C6  O6   111.54  3.000
 BCN  H62  C6  C5   109.30  3.000
 BCN  H61  C6  C5   107.72  3.000
 BCN  O6   C6  C5   110.15  3.000
 BCN  HO6  O6  C6   107.88  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  Var_01  O21  C2  C1  N1   -30.41  30.0  3
 BCN  Var_02  O4   C4  C3  N1    61.34  30.0  3
 BCN  Var_03  O6   C6  C5  N1    66.27  30.0  3
 BCN  Var_04  C4   C3  N1  C1  -112.42  30.0  3
 BCN  Var_05  C6   C5  N1  C1    67.26  30.0  3
 BCN  Var_06  C3   N1  C1  C2   108.12  30.0  1

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

