# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 03:12:51 2022
#   Inital geometry file: a 31 line input string
#   Ligand name: ethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCN
#
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
 EDN  EDN  'ethane-1,2-diamine       '  ligand  12  4  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EDN
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
 EDN  NAA   N  NH2   0  -0.803   1.8890  -0.2400  -0.0053
 EDN  CAB   C  CH2   0  -0.285   0.6195   0.4716  -0.0036
 EDN  CAC   C  CH2   0  -0.285  -0.5412  -0.5101  -0.0221
 EDN  NAD   N  NH2   0  -0.803  -1.8104   0.2014  -0.0091
 EDN  HAA1  H  HNH2  0   0.347   2.6490   0.4242  -0.0727
 EDN  HAA2  H  HNH2  0   0.338   2.0136  -0.7043   0.8861
 EDN  HAB1  H  HCH2  0   0.188   0.4975   1.1502   0.8545
 EDN  HAB2  H  HCH2  0   0.215   0.5664   1.0945  -0.8996
 EDN  HAC1  H  HCH2  0   0.215  -0.4824  -1.1045  -0.9372
 EDN  HAC2  H  HCH2  0   0.188  -0.4231  -1.2152   0.8147
 EDN  HAD1  H  HNH2  0   0.347  -2.5706  -0.4604  -0.0948
 EDN  HAD2  H  HNH2  0   0.338  -1.9365   0.6436   0.8933

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
 EDN  NAA  CAB   single  1.455  0.020  1.455
 EDN  CAB  CAC   single  1.520  0.020  1.520
 EDN  CAC  NAD   single  1.455  0.020  1.455
 EDN  NAA  HAA1  single  0.890  0.020  1.040
 EDN  NAA  HAA2  single  0.890  0.020  1.040
 EDN  CAB  HAB1  single  0.970  0.020  1.090
 EDN  CAB  HAB2  single  0.970  0.020  1.090
 EDN  CAC  HAC1  single  0.970  0.020  1.090
 EDN  CAC  HAC2  single  0.970  0.020  1.090
 EDN  NAD  HAD1  single  0.890  0.020  1.040
 EDN  NAD  HAD2  single  0.890  0.020  1.040

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
 EDN  HAA2  NAA  HAA1  105.50  3.000
 EDN  HAA2  NAA  CAB   109.30  3.000
 EDN  HAA1  NAA  CAB   109.54  3.000
 EDN  HAB2  CAB  HAB1  106.40  3.000
 EDN  HAB2  CAB  CAC   108.72  3.000
 EDN  HAB1  CAB  CAC   108.85  3.000
 EDN  HAB2  CAB  NAA   108.68  3.000
 EDN  HAB1  CAB  NAA   113.52  3.000
 EDN  CAC   CAB  NAA   110.50  3.000
 EDN  HAC2  CAC  HAC1  106.40  3.000
 EDN  HAC2  CAC  NAD   113.58  3.000
 EDN  HAC1  CAC  NAD   108.69  3.000
 EDN  HAC2  CAC  CAB   108.81  3.000
 EDN  HAC1  CAC  CAB   108.69  3.000
 EDN  NAD   CAC  CAB   110.49  3.000
 EDN  HAD2  NAD  HAD1  105.52  3.000
 EDN  HAD2  NAD  CAC   109.27  3.000
 EDN  HAD1  NAD  CAC   109.56  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
 EDN  Var_01  NAD   CAC  CAB  NAA  179.52  30.0  3
 EDN  Var_02  HAD1  NAD  CAC  CAB  175.60  30.0  3
 EDN  Var_03  HAA1  NAA  CAB  CAC  175.19  30.0  3

