# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:32:43 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: 2-azidoethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN=[N+]=[N-]
#
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
 AE9  AE9  '2-azidoethanol           '  ligand  11  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AE9
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
 AE9  NAS   N  N      0  -0.376  -0.5711  -0.2705   0.2799
 AE9  CAM   C  CH2    0  -0.306   0.3484   0.7975  -0.1340
 AE9  CAO   C  CH2    0  -0.177   1.7170   0.5179   0.4323
 AE9  O1    O  OH1    0  -0.669   2.2175  -0.6677  -0.1355
 AE9  NAC   N  N     -1  -0.231  -2.7703  -0.2419  -0.5105
 AE9  NAT   N  N      1   0.370  -1.7023  -0.2103  -0.1568
 AE9  H1    H  HOH1   0   0.457   3.0734  -0.8531   0.2608
 AE9  HAO1  H  HCH2   0   0.214   2.3496   1.3844   0.2031
 AE9  HAO2  H  HCH2   0   0.208   1.6480   0.4516   1.5251
 AE9  HAM1  H  HCH2   0   0.254   0.3957   0.8654  -1.2251
 AE9  HAM2  H  HCH2   0   0.257   0.0058   1.7644   0.2441

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
 AE9  O1   CAO   single  1.407  0.020  1.407
 AE9  CAO  CAM   single  1.507  0.020  1.507
 AE9  CAM  NAS   single  1.469  0.020  1.469
 AE9  NAS  NAT   double  1.214  0.020  1.214
 AE9  NAT  NAC   double  1.126  0.020  1.126
 AE9  O1   H1    single  0.850  0.020  0.980
 AE9  CAO  HAO1  single  0.970  0.020  1.090
 AE9  CAO  HAO2  single  0.970  0.020  1.090
 AE9  CAM  HAM1  single  0.970  0.020  1.090
 AE9  CAM  HAM2  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
 AE9  NAT   NAS  CAM   116.48  3.000
 AE9  HAM2  CAM  HAM1  107.67  3.000
 AE9  HAM2  CAM  CAO   108.58  3.000
 AE9  HAM1  CAM  CAO   110.30  3.000
 AE9  HAM2  CAM  NAS   110.46  3.000
 AE9  HAM1  CAM  NAS   110.68  3.000
 AE9  CAO   CAM  NAS   109.13  3.000
 AE9  HAO2  CAO  HAO1  106.99  3.000
 AE9  HAO2  CAO  O1    111.93  3.000
 AE9  HAO1  CAO  O1    112.10  3.000
 AE9  HAO2  CAO  CAM   109.17  3.000
 AE9  HAO1  CAO  CAM   107.37  3.000
 AE9  O1    CAO  CAM   109.13  3.000
 AE9  H1    O1   CAO   108.24  3.000
 AE9  NAC   NAT  NAS   174.75  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
 AE9  Var_01  O1  CAO  CAM  NAS  64.54  30.0  3

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
 AE9  plan-1  NAS  0.020
 AE9  plan-1  CAM  0.020
 AE9  plan-1  NAC  0.020
 AE9  plan-1  NAT  0.020

