# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:14:24 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: benzylhydrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNCc1ccccc1
#
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
 BZZ  BZZ  'benzylhydrazine          '  ligand  19  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BZZ
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
 BZZ  C1'   C  CR16  0  -0.244  0.9359  -0.3323   0.6445
 BZZ  C2'   C  CR16  0  -0.283  0.9240  -0.4217   2.0283
 BZZ  C3'   C  CR6   0   0.080  1.8798  -1.1820   2.7013
 BZZ  C4'   C  CR16  0  -0.307  2.8548  -1.8388   1.9581
 BZZ  C5'   C  CR16  0  -0.241  2.8725  -1.7507   0.5704
 BZZ  C6'   C  CR16  0  -0.269  1.9126  -0.9973  -0.0894
 BZZ  NX1   N  NH1   0  -0.480  2.2137   0.0388   4.7635
 BZZ  NX2   N  NH2   0  -0.671  2.2281  -0.0237   6.1738
 BZZ  C1    C  CH2   0  -0.320  1.8683  -1.2555   4.2039
 BZZ  H1'   H  HCR6  0   0.253  0.1818   0.2540   0.1351
 BZZ  H2'   H  HCR6  0   0.248  0.1598   0.0968   2.5949
 BZZ  H4'   H  HCR6  0   0.249  3.6106  -2.4247   2.4686
 BZZ  H5'   H  HCR6  0   0.254  3.6380  -2.2689   0.0072
 BZZ  H6'   H  HCR6  0   0.254  1.9226  -0.9276  -1.1696
 BZZ  HNX1  H  HNH1  0   0.340  3.1234   0.3126   4.4043
 BZZ  HX21  H  HNH2  0   0.339  3.1061  -0.4080   6.5118
 BZZ  HX22  H  HNH2  0   0.356  2.1713   0.9229   6.5244
 BZZ  H11   H  HCH2  0   0.233  0.8691  -1.5191   4.5600
 BZZ  H12   H  HCH2  0   0.209  2.5437  -2.0589   4.5341

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
 BZZ  C1'  C2'   aromatic  1.387  0.020  1.387
 BZZ  C1'  C6'   aromatic  1.391  0.020  1.391
 BZZ  C1'  H1'   single    0.930  0.020  1.080
 BZZ  C2'  C3'   aromatic  1.394  0.020  1.394
 BZZ  C2'  H2'   single    0.930  0.020  1.080
 BZZ  C3'  C4'   aromatic  1.391  0.020  1.391
 BZZ  C3'  C1    single    1.504  0.020  1.504
 BZZ  C4'  C5'   aromatic  1.391  0.020  1.391
 BZZ  C4'  H4'   single    0.930  0.020  1.080
 BZZ  C5'  C6'   aromatic  1.387  0.020  1.387
 BZZ  C5'  H5'   single    0.930  0.020  1.080
 BZZ  C6'  H6'   single    0.930  0.020  1.080
 BZZ  NX1  NX2   single    1.412  0.020  1.412
 BZZ  NX1  C1    single    1.452  0.020  1.452
 BZZ  NX1  HNX1  single    0.890  0.020  1.040
 BZZ  NX2  HX21  single    0.890  0.020  1.040
 BZZ  NX2  HX22  single    0.890  0.020  1.040
 BZZ  C1   H11   single    0.970  0.020  1.090
 BZZ  C1   H12   single    0.970  0.020  1.090

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
 BZZ  H1'   C1'  C6'   119.98  3.000
 BZZ  H1'   C1'  C2'   119.90  3.000
 BZZ  C6'   C1'  C2'   120.11  3.000
 BZZ  H2'   C2'  C3'   119.47  3.000
 BZZ  H2'   C2'  C1'   119.80  3.000
 BZZ  C3'   C2'  C1'   120.72  3.000
 BZZ  C1    C3'  C4'   121.06  3.000
 BZZ  C1    C3'  C2'   120.23  3.000
 BZZ  C4'   C3'  C2'   118.69  3.000
 BZZ  H4'   C4'  C5'   119.69  3.000
 BZZ  H4'   C4'  C3'   119.50  3.000
 BZZ  C5'   C4'  C3'   120.81  3.000
 BZZ  H5'   C5'  C6'   120.13  3.000
 BZZ  H5'   C5'  C4'   119.86  3.000
 BZZ  C6'   C5'  C4'   120.02  3.000
 BZZ  H6'   C6'  C5'   120.21  3.000
 BZZ  H6'   C6'  C1'   120.15  3.000
 BZZ  C5'   C6'  C1'   119.64  3.000
 BZZ  HNX1  NX1  C1    108.49  3.000
 BZZ  HNX1  NX1  NX2   110.86  3.000
 BZZ  C1    NX1  NX2   110.36  3.000
 BZZ  HX22  NX2  HX21  106.69  3.000
 BZZ  HX22  NX2  NX1   107.72  3.000
 BZZ  HX21  NX2  NX1   110.97  3.000
 BZZ  H12   C1   H11   106.70  3.000
 BZZ  H12   C1   NX1   112.91  3.000
 BZZ  H11   C1   NX1   107.88  3.000
 BZZ  H12   C1   C3'   109.31  3.000
 BZZ  H11   C1   C3'   110.13  3.000
 BZZ  NX1   C1   C3'   109.85  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
 BZZ  CONST_01  C4'   C3'  C2'  C1'     0.00   0.0  0
 BZZ  CONST_02  C4'   C5'  C6'  C1'     0.00   0.0  0
 BZZ  CONST_03  C5'   C6'  C1'  C2'     0.00   0.0  0
 BZZ  CONST_04  C5'   C4'  C3'  C2'     0.00   0.0  0
 BZZ  CONST_05  C6'   C1'  C2'  C3'     0.00   0.0  0
 BZZ  CONST_06  C6'   C5'  C4'  C3'     0.00   0.0  0
 BZZ  CONST_07  C1    C3'  C2'  C1'   180.00   0.0  0
 BZZ  CONST_08  C1    C3'  C4'  C5'   180.00   0.0  0
 BZZ  CONST_09  H5'   C5'  C6'  C1'   180.00   0.0  0
 BZZ  CONST_10  H6'   C6'  C1'  C2'   180.00   0.0  0
 BZZ  CONST_11  H4'   C4'  C3'  C2'   180.00   0.0  0
 BZZ  CONST_12  H1'   C1'  C2'  C3'   180.00   0.0  0
 BZZ  CONST_13  H2'   C2'  C3'  C4'   180.00   0.0  0
 BZZ  Var_01    NX1   C1   C3'  C2'   -67.73  30.0  2
 BZZ  Var_02    NX2   NX1  C1   C3'  -179.02  30.0  1
 BZZ  Var_03    HX21  NX2  NX1  C1     81.60  30.0  2

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
 BZZ  plan-1  C1'  0.020
 BZZ  plan-1  C2'  0.020
 BZZ  plan-1  C3'  0.020
 BZZ  plan-1  C4'  0.020
 BZZ  plan-1  C5'  0.020
 BZZ  plan-1  C6'  0.020
 BZZ  plan-1  C1   0.020
 BZZ  plan-1  H1'  0.020
 BZZ  plan-1  H2'  0.020
 BZZ  plan-1  H4'  0.020
 BZZ  plan-1  H5'  0.020
 BZZ  plan-1  H6'  0.020

