# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:41:24 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O/N=C/C(=O)NCCN1CCCCCC1
#
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
 PQV  PQV  (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide  ligand  34  15  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PQV
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
 PQV  CAI  C  CH2   0  -0.281   2.8158   1.3133  -0.0493
 PQV  CAF  C  CH2   0  -0.449   4.0090   1.1073   0.8817
 PQV  CAD  C  CH2   0  -0.427   5.1987   0.3391   0.3060
 PQV  CAE  C  CH2   0  -0.446   4.8408  -0.8500  -0.5867
 PQV  CAG  C  CH2   0  -0.445   3.5811  -1.6124  -0.1815
 PQV  CAJ  C  CH2   0  -0.283   2.2821  -0.9879  -0.6782
 PQV  NAO  N  NT    0  -0.420   1.8528   0.2200   0.0057
 PQV  CAK  C  CH2   0  -0.317   0.5278   0.6183  -0.4313
 PQV  CAH  C  CH2   0  -0.251  -0.5567  -0.1736   0.2896
 PQV  NAM  N  NH1   0  -0.655  -1.8610   0.2521  -0.1709
 PQV  CAN  C  C     0   0.518  -3.0015  -0.1823   0.3798
 PQV  OAA  O  O     0  -0.492  -3.0474  -0.9801   1.3037
 PQV  CAC  C  C1    0  -0.180  -4.2178   0.4086  -0.2457
 PQV  NAL  N  N     0  -0.063  -5.3423   0.0597   0.2218
 PQV  OAB  O  OH1   0  -0.530  -6.3831   0.6471  -0.4022
 PQV  H1   H  HCH2  0   0.233   2.2940   2.2139   0.2787
 PQV  H2   H  HCH2  0   0.194   3.1565   1.5194  -1.0782
 PQV  H3   H  HCH2  0   0.231   4.3654   2.0877   1.2074
 PQV  H4   H  HCH2  0   0.219   3.6386   0.6123   1.7827
 PQV  H5   H  HCH2  0   0.219   5.8291   1.0247  -0.2664
 PQV  H6   H  HCH2  0   0.219   5.8149  -0.0035   1.1418
 PQV  H7   H  HCH2  0   0.213   4.7149  -0.5124  -1.6206
 PQV  H8   H  HCH2  0   0.230   5.6904  -1.5367  -0.6068
 PQV  H9   H  HCH2  0   0.233   3.6266  -2.6129  -0.6188
 PQV  H10  H  HCH2  0   0.221   3.5379  -1.7601   0.9015
 PQV  H11  H  HCH2  0   0.185   2.3854  -0.8081  -1.7639
 PQV  H12  H  HCH2  0   0.232   1.4902  -1.7325  -0.5703
 PQV  H14  H  HCH2  0   0.246   0.3828   1.6746  -0.1968
 PQV  H15  H  HCH2  0   0.207   0.3999   0.5212  -1.5226
 PQV  H16  H  HCH2  0   0.240  -0.4374  -1.2473   0.1229
 PQV  H17  H  HCH2  0   0.241  -0.4664  -0.0031   1.3643
 PQV  H18  H  HNH1  0   0.407  -1.9070   0.9041  -0.9377
 PQV  H19  H  H     0   0.269  -4.1159   1.1147  -1.0692
 PQV  H22  H  HOH1  0   0.485  -7.1643   0.3070   0.0492

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
 PQV  CAE  CAD  single  1.529  0.020  1.529
 PQV  CAE  CAG  single  1.527  0.020  1.527
 PQV  CAD  CAF  single  1.529  0.020  1.529
 PQV  CAG  CAJ  single  1.524  0.020  1.524
 PQV  CAF  CAI  single  1.527  0.020  1.527
 PQV  OAA  CAN  double  1.222  0.020  1.222
 PQV  CAJ  NAO  single  1.453  0.020  1.453
 PQV  CAI  NAO  single  1.458  0.020  1.458
 PQV  NAO  CAK  single  1.451  0.020  1.451
 PQV  CAN  CAC  single  1.490  0.020  1.490
 PQV  CAN  NAM  single  1.339  0.020  1.339
 PQV  CAK  CAH  single  1.524  0.020  1.524
 PQV  CAH  NAM  single  1.447  0.020  1.447
 PQV  CAC  NAL  double  1.267  0.020  1.267
 PQV  NAL  OAB  single  1.348  0.020  1.348
 PQV  CAI  H1   single  0.970  0.020  1.090
 PQV  CAI  H2   single  0.970  0.020  1.090
 PQV  CAF  H3   single  0.970  0.020  1.090
 PQV  CAF  H4   single  0.970  0.020  1.090
 PQV  CAD  H5   single  0.970  0.020  1.090
 PQV  CAD  H6   single  0.970  0.020  1.090
 PQV  CAE  H7   single  0.970  0.020  1.090
 PQV  CAE  H8   single  0.970  0.020  1.090
 PQV  CAG  H9   single  0.970  0.020  1.090
 PQV  CAG  H10  single  0.970  0.020  1.090
 PQV  CAJ  H11  single  0.970  0.020  1.090
 PQV  CAJ  H12  single  0.970  0.020  1.090
 PQV  CAK  H14  single  0.970  0.020  1.090
 PQV  CAK  H15  single  0.970  0.020  1.090
 PQV  CAH  H16  single  0.970  0.020  1.090
 PQV  CAH  H17  single  0.970  0.020  1.090
 PQV  NAM  H18  single  0.860  0.020  1.020
 PQV  CAC  H19  single  0.930  0.020  1.080
 PQV  OAB  H22  single  0.850  0.020  0.980

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
 PQV  H2   CAI  H1   105.89  3.000
 PQV  H2   CAI  NAO  112.28  3.000
 PQV  H1   CAI  NAO  106.96  3.000
 PQV  H2   CAI  CAF  110.64  3.000
 PQV  H1   CAI  CAF  107.56  3.000
 PQV  NAO  CAI  CAF  113.07  3.000
 PQV  H4   CAF  H3   105.74  3.000
 PQV  H4   CAF  CAD  110.28  3.000
 PQV  H3   CAF  CAD  108.01  3.000
 PQV  H4   CAF  CAI  107.39  3.000
 PQV  H3   CAF  CAI  108.39  3.000
 PQV  CAD  CAF  CAI  116.50  3.000
 PQV  H6   CAD  H5   105.78  3.000
 PQV  H6   CAD  CAE  109.54  3.000
 PQV  H5   CAD  CAE  108.47  3.000
 PQV  H6   CAD  CAF  107.95  3.000
 PQV  H5   CAD  CAF  109.32  3.000
 PQV  CAE  CAD  CAF  115.36  3.000
 PQV  H8   CAE  H7   105.42  3.000
 PQV  H8   CAE  CAG  109.42  3.000
 PQV  H7   CAE  CAG  108.03  3.000
 PQV  H8   CAE  CAD  108.51  3.000
 PQV  H7   CAE  CAD  109.78  3.000
 PQV  CAG  CAE  CAD  115.23  3.000
 PQV  H10  CAG  H9   105.91  3.000
 PQV  H10  CAG  CAJ  110.14  3.000
 PQV  H9   CAG  CAJ  106.27  3.000
 PQV  H10  CAG  CAE  111.26  3.000
 PQV  H9   CAG  CAE  108.45  3.000
 PQV  CAJ  CAG  CAE  114.33  3.000
 PQV  H12  CAJ  H11  106.00  3.000
 PQV  H12  CAJ  NAO  107.82  3.000
 PQV  H11  CAJ  NAO  110.77  3.000
 PQV  H12  CAJ  CAG  107.84  3.000
 PQV  H11  CAJ  CAG  107.88  3.000
 PQV  NAO  CAJ  CAG  116.04  3.000
 PQV  CAK  NAO  CAJ  110.87  3.000
 PQV  CAK  NAO  CAI  112.70  3.000
 PQV  CAJ  NAO  CAI  114.24  3.000
 PQV  H15  CAK  H14  106.40  3.000
 PQV  H15  CAK  CAH  109.86  3.000
 PQV  H14  CAK  CAH  107.85  3.000
 PQV  H15  CAK  NAO  112.32  3.000
 PQV  H14  CAK  NAO  108.80  3.000
 PQV  CAH  CAK  NAO  111.38  3.000
 PQV  H17  CAH  H16  107.12  3.000
 PQV  H17  CAH  NAM  109.98  3.000
 PQV  H16  CAH  NAM  109.80  3.000
 PQV  H17  CAH  CAK  109.00  3.000
 PQV  H16  CAH  CAK  111.14  3.000
 PQV  NAM  CAH  CAK  109.75  3.000
 PQV  H18  NAM  CAN  118.95  3.000
 PQV  H18  NAM  CAH  118.27  3.000
 PQV  CAN  NAM  CAH  122.78  3.000
 PQV  CAC  CAN  OAA  123.09  3.000
 PQV  CAC  CAN  NAM  113.21  3.000
 PQV  OAA  CAN  NAM  123.71  3.000
 PQV  H19  CAC  NAL  122.72  3.000
 PQV  H19  CAC  CAN  119.86  3.000
 PQV  NAL  CAC  CAN  117.42  3.000
 PQV  OAB  NAL  CAC  113.23  3.000
 PQV  H22  OAB  NAL  104.79  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
 PQV  CONST_01  OAA  CAN  NAM  CAH     0.00   0.0  0
 PQV  CONST_02  CAC  CAN  NAM  CAH   180.00   0.0  0
 PQV  CONST_03  H18  NAM  CAN  OAA   180.00   0.0  0
 PQV  Var_01    NAM  CAH  CAK  NAO   179.93  30.0  3
 PQV  Var_02    CAN  NAM  CAH  CAK  -173.53  30.0  3
 PQV  Var_03    NAL  CAC  CAN  NAM  -179.46  30.0  2
 PQV  Var_04    H19  CAC  NAL  OAB     0.08   0.0  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
 PQV  plan-1  CAH  0.020
 PQV  plan-1  NAM  0.020
 PQV  plan-1  CAN  0.020
 PQV  plan-1  OAA  0.020
 PQV  plan-1  CAC  0.020
 PQV  plan-1  H18  0.020
 PQV  plan-2  CAN  0.020
 PQV  plan-2  CAC  0.020
 PQV  plan-2  NAL  0.020
 PQV  plan-2  OAB  0.020
 PQV  plan-2  H19  0.020

