# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:35:59 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)NC(=O)CCC(O)=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
 DZA  DZA  '4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid'  ligand  23  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DZA
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
 DZA  O10   O  OH1   0  -0.596   4.1981  -0.5565   0.3253
 DZA  C09   C  C     0   0.556   3.1740   0.2253  -0.0014
 DZA  O11   O  O     0  -0.444   3.3048   1.3787  -0.3276
 DZA  C08   C  CH2   0  -0.578   1.8669  -0.5121   0.0844
 DZA  C07   C  CH2   0  -0.594   0.6732   0.3732  -0.2193
 DZA  C02   C  C     0   0.565  -0.6260  -0.4073  -0.2253
 DZA  O01   O  O     0  -0.480  -0.6823  -1.5954  -0.4890
 DZA  N03   N  NH1   0  -0.508  -1.7047   0.3492   0.0622
 DZA  N04   N  NT    0  -0.277  -2.9871  -0.1558  -0.0101
 DZA  C06   C  CH3   0  -0.510  -3.6823   0.0096   1.2521
 DZA  C05   C  CH3   0  -0.511  -3.7125   0.4134  -1.1312
 DZA  H10   H  HOH1  0   0.479   5.0275  -0.0605   0.2565
 DZA  H081  H  HCH2  0   0.289   1.9090  -1.3565  -0.6080
 DZA  H082  H  HCH2  0   0.287   1.7838  -0.9518   1.0821
 DZA  H071  H  HCH2  0   0.268   0.6163   1.2001   0.4915
 DZA  H072  H  HCH2  0   0.286   0.7825   0.8287  -1.2079
 DZA  H03   H  HNH1  0   0.389  -1.5853   1.3425   0.2316
 DZA  H061  H  HCH3  0   0.205  -3.8291   1.0625   1.5314
 DZA  H062  H  HCH3  0   0.240  -4.6641  -0.4577   1.1795
 DZA  H063  H  HCH3  0   0.245  -3.1282  -0.4860   2.0477
 DZA  H051  H  HCH3  0   0.244  -3.1829   0.2027  -2.0592
 DZA  H052  H  HCH3  0   0.240  -4.6970  -0.0498  -1.1901
 DZA  H053  H  HCH3  0   0.206  -3.8536   1.4999  -1.0474

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
 DZA  O10  C09   single  1.329  0.020  1.329
 DZA  C09  O11   double  1.206  0.020  1.206
 DZA  C09  C08   single  1.503  0.020  1.503
 DZA  C08  C07   single  1.517  0.020  1.517
 DZA  C07  C02   single  1.516  0.020  1.516
 DZA  C02  O01   double  1.218  0.020  1.218
 DZA  C02  N03   single  1.349  0.020  1.349
 DZA  N03  N04   single  1.380  0.020  1.380
 DZA  N04  C06   single  1.450  0.020  1.450
 DZA  N04  C05   single  1.452  0.020  1.452
 DZA  O10  H10   single  0.850  0.020  0.980
 DZA  C08  H081  single  0.970  0.020  1.090
 DZA  C08  H082  single  0.970  0.020  1.090
 DZA  C07  H071  single  0.970  0.020  1.090
 DZA  C07  H072  single  0.970  0.020  1.090
 DZA  N03  H03   single  0.860  0.020  1.020
 DZA  C06  H061  single  0.970  0.020  1.090
 DZA  C06  H062  single  0.970  0.020  1.090
 DZA  C06  H063  single  0.970  0.020  1.090
 DZA  C05  H051  single  0.970  0.020  1.090
 DZA  C05  H052  single  0.970  0.020  1.090
 DZA  C05  H053  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
 DZA  H10   O10  C09   109.94  3.000
 DZA  C08   C09  O11   125.38  3.000
 DZA  C08   C09  O10   111.55  3.000
 DZA  O11   C09  O10   123.06  3.000
 DZA  H082  C08  H081  105.68  3.000
 DZA  H082  C08  C07   110.94  3.000
 DZA  H081  C08  C07   110.76  3.000
 DZA  H082  C08  C09   108.39  3.000
 DZA  H081  C08  C09   108.03  3.000
 DZA  C07   C08  C09   112.74  3.000
 DZA  H072  C07  H071  106.15  3.000
 DZA  H072  C07  C02   107.24  3.000
 DZA  H071  C07  C02   110.36  3.000
 DZA  H072  C07  C08   110.20  3.000
 DZA  H071  C07  C08   110.65  3.000
 DZA  C02   C07  C08   112.02  3.000
 DZA  N03   C02  O01   123.79  3.000
 DZA  N03   C02  C07   113.33  3.000
 DZA  O01   C02  C07   122.87  3.000
 DZA  H03   N03  N04   118.44  3.000
 DZA  H03   N03  C02   119.38  3.000
 DZA  N04   N03  C02   121.79  3.000
 DZA  C05   N04  C06   112.82  3.000
 DZA  C05   N04  N03   111.18  3.000
 DZA  C06   N04  N03   110.99  3.000
 DZA  H063  C06  H062  108.17  3.000
 DZA  H063  C06  H061  108.56  3.000
 DZA  H062  C06  H061  107.91  3.000
 DZA  H063  C06  N04   109.87  3.000
 DZA  H062  C06  N04   108.96  3.000
 DZA  H061  C06  N04   113.23  3.000
 DZA  H053  C05  H052  107.97  3.000
 DZA  H053  C05  H051  108.58  3.000
 DZA  H052  C05  H051  108.12  3.000
 DZA  H053  C05  N04   113.14  3.000
 DZA  H052  C05  N04   109.06  3.000
 DZA  H051  C05  N04   109.83  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
 DZA  CONST_01  N04   N03  C02  C07  180.00   0.0  0
 DZA  CONST_02  N04   N03  C02  O01    0.00   0.0  0
 DZA  CONST_03  H03   N03  C02  C07    0.00   0.0  0
 DZA  CONST_04  H10   O10  C09  O11    0.00   0.0  0
 DZA  Var_01    C07   C08  C09  O10  177.27  30.0  3
 DZA  Var_02    C02   C07  C08  C09  175.93  30.0  3
 DZA  Var_03    O01   C02  C07  C08  -27.15  30.0  3
 DZA  Var_04    C06   N04  N03  C02  124.04  30.0  2
 DZA  Var_05    H061  C06  N04  N03   63.64  30.0  3
 DZA  Var_06    H051  C05  N04  N03   58.44  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
 DZA  plan-1  C07  0.020
 DZA  plan-1  C02  0.020
 DZA  plan-1  O01  0.020
 DZA  plan-1  N03  0.020
 DZA  plan-1  N04  0.020
 DZA  plan-1  H03  0.020
 DZA  plan-2  O10  0.020
 DZA  plan-2  C09  0.020
 DZA  plan-2  O11  0.020
 DZA  plan-2  C08  0.020
 DZA  plan-2  H10  0.020

