# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 08:35:27 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: dicarbonimidic diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)NC(N)=O
#
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
 C5J  C5J  'dicarbonimidic diamide   '  ligand  12  7  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C5J
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
 C5J  C2  C  C     0   0.687   1.2528   0.0624   0.0167
 C5J  C5  C  C     0   0.687  -1.2249   0.0741   0.0454
 C5J  N1  N  NH2   0  -0.843   2.2756  -0.8158   0.0451
 C5J  N6  N  NH2   0  -0.842  -2.2551  -0.7975   0.0518
 C5J  N4  N  NH1   0  -0.740   0.0109  -0.5597   0.0215
 C5J  O3  O  O     0  -0.497   1.4101   1.2680  -0.0124
 C5J  O7  O  O     0  -0.496  -1.3721   1.2809   0.0726
 C5J  H1  H  HNH2  0   0.408   2.1560  -1.8131   0.0746
 C5J  H2  H  HNH2  0   0.408   3.2170  -0.4640   0.0311
 C5J  H3  H  HNH2  0   0.407  -2.1422  -1.7906  -0.0526
 C5J  H4  H  HNH2  0   0.407  -3.1921  -0.4363   0.0078
 C5J  H5  H  HNH1  0   0.414   0.0060  -1.5688   0.0234

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
 C5J  N6  C5  single  1.349  0.020  1.349
 C5J  N1  C2  single  1.348  0.020  1.348
 C5J  O7  C5  double  1.216  0.020  1.216
 C5J  C5  N4  single  1.389  0.020  1.389
 C5J  C2  N4  single  1.389  0.020  1.389
 C5J  C2  O3  double  1.216  0.020  1.216
 C5J  N1  H1  single  0.860  0.020  1.020
 C5J  N1  H2  single  0.860  0.020  1.020
 C5J  N6  H3  single  0.860  0.020  1.020
 C5J  N6  H4  single  0.860  0.020  1.020
 C5J  N4  H5  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
 C5J  O3  C2  N4  124.04  3.000
 C5J  O3  C2  N1  123.23  3.000
 C5J  N4  C2  N1  112.73  3.000
 C5J  O7  C5  N4  124.12  3.000
 C5J  N4  C5  N6  112.62  3.000
 C5J  O7  C5  N6  123.25  3.000
 C5J  H2  N1  H1  117.34  3.000
 C5J  H2  N1  C2  118.83  3.000
 C5J  H1  N1  C2  123.83  3.000
 C5J  H4  N6  H3  117.08  3.000
 C5J  H4  N6  C5  118.65  3.000
 C5J  H3  N6  C5  123.50  3.000
 C5J  H5  N4  C5  116.87  3.000
 C5J  H5  N4  C2  116.89  3.000
 C5J  C5  N4  C2  126.23  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
 C5J  CONST_01  O7  C5  N4  C2    0.00  0.0  0
 C5J  CONST_02  O3  C2  N4  C5    0.00  0.0  0
 C5J  CONST_03  N6  C5  N4  C2  180.00  0.0  0
 C5J  CONST_04  N1  C2  N4  C5  180.00  0.0  0
 C5J  CONST_05  H1  N1  C2  O3  180.00  0.0  0
 C5J  CONST_06  H2  N1  C2  O3    0.00  0.0  0
 C5J  CONST_07  H5  N4  C2  O3  180.00  0.0  0
 C5J  CONST_08  H3  N6  C5  O7  180.00  0.0  0
 C5J  CONST_09  H4  N6  C5  O7    0.00  0.0  0

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
 C5J  plan-1  C2  0.020
 C5J  plan-1  C5  0.020
 C5J  plan-1  N1  0.020
 C5J  plan-1  N6  0.020
 C5J  plan-1  N4  0.020
 C5J  plan-1  O3  0.020
 C5J  plan-1  O7  0.020
 C5J  plan-1  H1  0.020
 C5J  plan-1  H2  0.020
 C5J  plan-1  H3  0.020
 C5J  plan-1  H4  0.020
 C5J  plan-1  H5  0.020

