# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:47:24 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 1-azanylpropylideneazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(N)=[NH2+]
#
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
 HVB  HVB  1-azanylpropylideneazanium  ligand  14  5  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HVB
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
 HVB  C1   C  CH3   0  -0.663   1.9038  -0.0072  -0.4519
 HVB  C2   C  CH2   0  -0.540   0.8831  -0.0181   0.6869
 HVB  C3   C  C     0   0.606  -0.5115  -0.0350   0.1498
 HVB  N4   N  NC2   1  -0.749  -1.0821  -1.1852  -0.1038
 HVB  N5   N  NH2   0  -0.749  -1.1118   1.1009  -0.0999
 HVB  H10  H  HCH3  0   0.246   1.8096  -0.8914  -1.0807
 HVB  H8   H  HCH3  0   0.246   1.7921   0.8757  -1.0797
 HVB  H9   H  HCH3  0   0.260   2.9083   0.0026  -0.0337
 HVB  H12  H  HCH2  0   0.292   1.0307  -0.8932   1.3194
 HVB  H11  H  HCH2  0   0.292   1.0100   0.8612   1.3180
 HVB  H6   H  HNC2  0   0.443  -0.6022  -2.0475   0.0955
 HVB  H13  H  HNH2  0   0.443  -0.6533   1.9743   0.1013
 HVB  H14  H  HNH2  0   0.435  -2.0295   1.1516  -0.5164
 HVB  H7   H  HNC2  0   0.435  -1.9957  -1.2585  -0.5253

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
 HVB  N4  C3   double  1.309  0.020  1.309
 HVB  N5  C3   single  1.309  0.020  1.309
 HVB  C3  C2   single  1.495  0.020  1.495
 HVB  C2  C1   single  1.529  0.020  1.529
 HVB  C1  H10  single  0.970  0.020  1.090
 HVB  C1  H8   single  0.970  0.020  1.090
 HVB  C1  H9   single  0.970  0.020  1.090
 HVB  C2  H12  single  0.970  0.020  1.090
 HVB  C2  H11  single  0.970  0.020  1.090
 HVB  N4  H6   single  0.860  0.020  1.020
 HVB  N5  H13  single  0.860  0.020  1.020
 HVB  N5  H14  single  0.860  0.020  1.020
 HVB  N4  H7   single  0.860  0.020  1.020

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
 HVB  H9   C1  H8   108.00  3.000
 HVB  H9   C1  H10  108.00  3.000
 HVB  H8   C1  H10  108.45  3.000
 HVB  H9   C1  C2   109.27  3.000
 HVB  H8   C1  C2   111.51  3.000
 HVB  H10  C1  C2   111.49  3.000
 HVB  H11  C2  H12  107.22  3.000
 HVB  H11  C2  C3   109.02  3.000
 HVB  H12  C2  C3   109.02  3.000
 HVB  H11  C2  C1   110.35  3.000
 HVB  H12  C2  C1   110.34  3.000
 HVB  C3   C2  C1   110.81  3.000
 HVB  N5   C3  N4   121.72  3.000
 HVB  N5   C3  C2   119.13  3.000
 HVB  N4   C3  C2   119.10  3.000
 HVB  H7   N4  H6   116.89  3.000
 HVB  H7   N4  C3   122.66  3.000
 HVB  H6   N4  C3   120.43  3.000
 HVB  H14  N5  H13  116.94  3.000
 HVB  H14  N5  C3   122.65  3.000
 HVB  H13  N5  C3   120.40  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
 HVB  CONST_01  H6   N4  C3  C2    0.00   0.0  0
 HVB  CONST_02  H7   N4  C3  C2  180.00   0.0  0
 HVB  CONST_03  H13  N5  C3  C2    0.00   0.0  0
 HVB  CONST_04  H14  N5  C3  C2  180.00   0.0  0
 HVB  Var_01    N4   C3  C2  C1   88.61  30.0  2
 HVB  Var_02    H10  C1  C2  C3  -60.56  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
 HVB  plan-1  C2   0.020
 HVB  plan-1  C3   0.020
 HVB  plan-1  N4   0.020
 HVB  plan-1  N5   0.020
 HVB  plan-1  H6   0.020
 HVB  plan-1  H13  0.020
 HVB  plan-1  H14  0.020
 HVB  plan-1  H7   0.020

