# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 16:37:31 2020
#   Inital geometry file: a 22 line input string
#   Ligand name: cyanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC#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
 CNN  CNN  'cyanamide                '  ligand  5  3  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CNN
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
 CNN  N1    N  NH2   0  -0.793  -0.0271  -0.2052   1.1576
 CNN  C     C  CSP   0   0.273  -0.0343  -0.0050  -0.1495
 CNN  N2    N  NS    0  -0.348  -0.0161   0.1198  -1.2999
 CNN  HN11  H  HNH2  0   0.433  -0.8701   0.0592   1.6466
 CNN  HN12  H  HNH2  0   0.434   0.8177   0.0752   1.6346

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
 CNN  N1  C     single  1.322  0.020  1.322
 CNN  N1  HN11  single  0.890  0.020  1.040
 CNN  N1  HN12  single  0.890  0.020  1.040
 CNN  C   N2    triple  1.157  0.020  1.157

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
 CNN  HN12  N1  HN11  113.39  3.000
 CNN  HN12  N1  C     115.43  3.000
 CNN  HN11  N1  C     115.75  3.000
 CNN  N2    C   N1    180.00  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
 CNN  Var_01  HN11  N1  C  N2  -137.47  30.0  3

