# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:54:42 2021
#   Inital geometry file: a 39 line input string
#   Ligand name: (2~{R})-butane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](O)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
 NZ5  NZ5  '(2~{R})-butane-1,2-diol  '  ligand  16  6  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NZ5
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
 NZ5  C03  C  CH1   0   0.028  6.1063  -2.0962  -65.2399
 NZ5  C04  C  CH2   0  -0.509  4.8800  -1.5480  -64.4999
 NZ5  C05  C  CH2   0  -0.198  5.8685  -2.0209  -66.7376
 NZ5  C06  C  CH3   0  -0.672  4.9602  -1.7206  -62.9907
 NZ5  O01  O  OH1   0  -0.585  6.3987  -3.4328  -64.9019
 NZ5  O02  O  OH1   0  -0.545  6.9833  -2.5076  -67.4361
 NZ5  H1   H  HCH1  0   0.161  6.9507  -1.4361  -64.9891
 NZ5  H2   H  HCH2  0   0.192  4.8054  -0.4830  -64.7366
 NZ5  H3   H  HCH2  0   0.218  3.9703  -2.0184  -64.8869
 NZ5  H4   H  HCH2  0   0.151  5.6619  -0.9673  -66.9722
 NZ5  H5   H  HCH2  0   0.130  4.9486  -2.5720  -66.9836
 NZ5  H6   H  HCH3  0   0.251  4.0845  -1.2967  -62.4994
 NZ5  H7   H  HCH3  0   0.205  5.0050  -2.7723  -62.7051
 NZ5  H8   H  HCH3  0   0.236  5.8437  -1.2245  -62.5837
 NZ5  H9   H  HOH1  0   0.466  6.8518  -3.4446  -64.0546
 NZ5  H10  H  HOH1  0   0.470  6.8175  -2.3983  -68.3763

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
 NZ5  O02  C05  single  1.403  0.020  1.403
 NZ5  C05  C03  single  1.518  0.020  1.518
 NZ5  C03  O01  single  1.409  0.020  1.409
 NZ5  C03  C04  single  1.534  0.020  1.534
 NZ5  C04  C06  single  1.521  0.020  1.521
 NZ5  C03  H1   single  0.970  0.020  1.090
 NZ5  C04  H2   single  0.970  0.020  1.090
 NZ5  C04  H3   single  0.970  0.020  1.090
 NZ5  C05  H4   single  0.970  0.020  1.090
 NZ5  C05  H5   single  0.970  0.020  1.090
 NZ5  C06  H6   single  0.970  0.020  1.090
 NZ5  C06  H7   single  0.970  0.020  1.090
 NZ5  C06  H8   single  0.970  0.020  1.090
 NZ5  O01  H9   single  0.850  0.020  0.980
 NZ5  O02  H10  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
 NZ5  H1   C03  O01  110.79  3.000
 NZ5  H1   C03  C05  108.37  3.000
 NZ5  O01  C03  C05  108.42  3.000
 NZ5  H1   C03  C04  106.81  3.000
 NZ5  O01  C03  C04  112.90  3.000
 NZ5  C05  C03  C04  109.45  3.000
 NZ5  H3   C04  H2   106.57  3.000
 NZ5  H3   C04  C06  110.23  3.000
 NZ5  H2   C04  C06  109.20  3.000
 NZ5  H3   C04  C03  109.89  3.000
 NZ5  H2   C04  C03  107.35  3.000
 NZ5  C06  C04  C03  113.33  3.000
 NZ5  H5   C05  H4   105.98  3.000
 NZ5  H5   C05  O02  112.30  3.000
 NZ5  H4   C05  O02  112.07  3.000
 NZ5  H5   C05  C03  109.07  3.000
 NZ5  H4   C05  C03  106.71  3.000
 NZ5  O02  C05  C03  110.46  3.000
 NZ5  H8   C06  H7   107.89  3.000
 NZ5  H8   C06  H6   107.79  3.000
 NZ5  H7   C06  H6   106.86  3.000
 NZ5  H8   C06  C04  111.16  3.000
 NZ5  H7   C06  C04  111.80  3.000
 NZ5  H6   C06  C04  111.14  3.000
 NZ5  H9   O01  C03  108.72  3.000
 NZ5  H10  O02  C05  108.10  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
 NZ5  Var_01  H6  C06  C04  C03  178.53  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NZ5  chir_01  C03  C05  O01  C04  positiv

