# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 09:28:57 2020
#   Inital geometry file: a 60 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C(N)c2c[nH]c3ncnc1c23
#
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
 ZVO  ZVO  'None                     '  ligand  22  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZVO
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
 ZVO  C     C  CH3   0  -0.515  -1.0066   3.0457  -0.0164
 ZVO  N     N  NR6   0  -0.385  -0.8024   1.6175   0.0010
 ZVO  C1    C  CR66  0   0.574   0.4116   1.0376  -0.0051
 ZVO  N1    N  N     0  -0.466   2.7578  -0.4754   0.0108
 ZVO  C2    C  C     0  -0.142   0.3851  -0.3372  -0.0074
 ZVO  N2    N  N     0  -0.494   1.5987   1.6530  -0.0023
 ZVO  C3    C  CR56  0   0.504   1.5486  -1.0635   0.0077
 ZVO  N3    N  NR15  0  -0.667   1.1545  -2.3647   0.0233
 ZVO  C4    C  CR16  0   0.041   2.6749   0.8481   0.0041
 ZVO  N4    N  N     0  -0.315  -1.9656   0.8826  -0.0260
 ZVO  C5    C  CR15  0  -0.077  -0.2295  -2.4510   0.0236
 ZVO  C6    C  CR56  0  -0.065  -0.7346  -1.1736   0.0028
 ZVO  C7    C  CR6   0   0.340  -1.9707  -0.4158  -0.0074
 ZVO  H     H  HCH3  0   0.247  -1.4695   3.3593  -0.9524
 ZVO  HA    H  HCH3  0   0.249  -1.6485   3.3441   0.8114
 ZVO  HB    H  HCH3  0   0.257  -0.0470   3.5433   0.0858
 ZVO  HN3   H  HNR5  0   0.419   1.7669  -3.1656   0.0387
 ZVO  H4    H  HCR6  0   0.249   3.6260   1.3710   0.0051
 ZVO  H5    H  HCR5  0   0.294  -0.7107  -3.4147   0.0388
 ZVO  HN5   H  HNH2  0   0.387  -3.9856  -0.5143  -0.1498
 ZVO  HN5A  H  HNH2  0   0.395  -3.1965  -1.9896  -0.3451
 ZVO  N5    N  NH2   0  -0.829  -3.1661  -1.0653   0.0536

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
 ZVO  C   N     single    1.443  0.020  1.443
 ZVO  N   C1    single    1.345  0.020  1.345
 ZVO  N   N4    single    1.376  0.020  1.376
 ZVO  C1  C2    aromatic  1.375  0.020  1.375
 ZVO  C1  N2    aromatic  1.337  0.020  1.337
 ZVO  N1  C3    aromatic  1.345  0.020  1.345
 ZVO  N1  C4    aromatic  1.326  0.020  1.326
 ZVO  C2  C3    aromatic  1.372  0.020  1.372
 ZVO  C2  C6    aromatic  1.398  0.020  1.398
 ZVO  N2  C4    aromatic  1.344  0.020  1.344
 ZVO  C3  N3    aromatic  1.360  0.020  1.360
 ZVO  N3  C5    aromatic  1.387  0.020  1.387
 ZVO  N4  C7    double    1.299  0.020  1.299
 ZVO  C5  C6    aromatic  1.374  0.020  1.374
 ZVO  N5  C7    single    1.362  0.020  1.362
 ZVO  C6  C7    single    1.450  0.020  1.450
 ZVO  C   H     single    0.970  0.020  1.090
 ZVO  C   HA    single    0.970  0.020  1.090
 ZVO  C   HB    single    0.970  0.020  1.090
 ZVO  N3  HN3   single    0.860  0.020  1.020
 ZVO  C4  H4    single    0.930  0.020  1.080
 ZVO  C5  H5    single    0.930  0.020  1.080
 ZVO  N5  HN5   single    0.890  0.020  1.040
 ZVO  N5  HN5A  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
 ZVO  HB    C   HA   108.89  3.000
 ZVO  HB    C   H    108.92  3.000
 ZVO  HA    C   H    108.88  3.000
 ZVO  HB    C   N    109.11  3.000
 ZVO  HA    C   N    110.21  3.000
 ZVO  H     C   N    110.80  3.000
 ZVO  N4    N   C1   122.17  3.000
 ZVO  N4    N   C    114.12  3.000
 ZVO  C1    N   C    123.66  3.000
 ZVO  N2    C1  C2   118.51  3.000
 ZVO  N2    C1  N    127.07  3.000
 ZVO  C2    C1  N    114.42  3.000
 ZVO  C4    N1  C3   112.35  3.000
 ZVO  C6    C2  C3   111.26  3.000
 ZVO  C6    C2  C1   127.86  3.000
 ZVO  C3    C2  C1   120.86  3.000
 ZVO  C4    N2  C1   115.80  3.000
 ZVO  N3    C3  C2   105.13  3.000
 ZVO  N3    C3  N1   132.78  3.000
 ZVO  C2    C3  N1   122.09  3.000
 ZVO  HN3   N3  C5   123.83  3.000
 ZVO  HN3   N3  C3   125.75  3.000
 ZVO  C5    N3  C3   110.42  3.000
 ZVO  H4    C4  N2   114.40  3.000
 ZVO  H4    C4  N1   115.22  3.000
 ZVO  N2    C4  N1   130.38  3.000
 ZVO  C7    N4  N    122.48  3.000
 ZVO  H5    C5  C6   131.90  3.000
 ZVO  H5    C5  N3   120.10  3.000
 ZVO  C6    C5  N3   108.00  3.000
 ZVO  C7    C6  C5   143.08  3.000
 ZVO  C7    C6  C2   111.73  3.000
 ZVO  C5    C6  C2   105.19  3.000
 ZVO  C6    C7  N5   119.92  3.000
 ZVO  C6    C7  N4   121.29  3.000
 ZVO  N5    C7  N4   118.75  3.000
 ZVO  HN5A  N5  HN5  113.41  3.000
 ZVO  HN5A  N5  C7   116.52  3.000
 ZVO  HN5   N5  C7   116.34  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
 ZVO  CONST_01  N1   C3  C2  C1    0.00   0.0  0
 ZVO  CONST_02  N3   C3  C2  C1  180.00   0.0  0
 ZVO  CONST_03  C5   C6  C2  C1  180.00   0.0  0
 ZVO  CONST_04  N1   C4  N2  C1    0.00   0.0  0
 ZVO  CONST_05  C6   C2  C3  N1  180.00   0.0  0
 ZVO  CONST_06  C5   N3  C3  N1  180.00   0.0  0
 ZVO  CONST_07  C4   N2  C1  C2    0.00   0.0  0
 ZVO  CONST_08  C4   N1  C3  C2    0.00   0.0  0
 ZVO  CONST_09  C5   N3  C3  C2    0.00   0.0  0
 ZVO  CONST_10  N3   C5  C6  C2    0.00   0.0  0
 ZVO  CONST_11  C3   C2  C1  N2    0.00   0.0  0
 ZVO  CONST_12  C6   C2  C1  N2  180.00   0.0  0
 ZVO  CONST_13  C3   N1  C4  N2    0.00   0.0  0
 ZVO  CONST_14  C5   C6  C2  C3    0.00   0.0  0
 ZVO  CONST_15  C6   C5  N3  C3    0.00   0.0  0
 ZVO  CONST_16  C4   N1  C3  N3  180.00   0.0  0
 ZVO  CONST_17  C6   C2  C3  N3    0.00   0.0  0
 ZVO  CONST_18  C6   C7  N4  N     0.00   0.0  0
 ZVO  CONST_19  N5   C7  N4  N   180.00   0.0  0
 ZVO  CONST_20  H4   C4  N2  C1  180.00   0.0  0
 ZVO  CONST_21  HN3  N3  C3  N1    0.00   0.0  0
 ZVO  CONST_22  H5   C5  C6  C2  180.00   0.0  0
 ZVO  CONST_23  HN5  N5  C7  N4    0.00   0.0  0
 ZVO  Var_01    H    C   N   C1  113.19  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
 ZVO  plan-1  C     0.020
 ZVO  plan-1  N     0.020
 ZVO  plan-1  C1    0.020
 ZVO  plan-1  N1    0.020
 ZVO  plan-1  C2    0.020
 ZVO  plan-1  N2    0.020
 ZVO  plan-1  C3    0.020
 ZVO  plan-1  N3    0.020
 ZVO  plan-1  C4    0.020
 ZVO  plan-1  N4    0.020
 ZVO  plan-1  C5    0.020
 ZVO  plan-1  C6    0.020
 ZVO  plan-1  C7    0.020
 ZVO  plan-1  HN3   0.020
 ZVO  plan-1  H4    0.020
 ZVO  plan-1  H5    0.020
 ZVO  plan-1  HN5   0.020
 ZVO  plan-1  HN5A  0.020
 ZVO  plan-1  N5    0.020

