# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:36:47 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-(1,4-diazepan-1-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCCNCC1
#
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
 WO7  WO7  1-(1,4-diazepan-1-yl)ethan-1-one  ligand  24  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WO7
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
 WO7  C10  C  CH2   0  -0.349  -32.2044  31.4214  -26.0821
 WO7  C01  C  CH3   0  -0.805  -34.9841  31.6799  -25.5455
 WO7  C02  C  C     0   0.519  -34.0678  31.0554  -24.5167
 WO7  C05  C  CH2   0  -0.272  -31.8441  30.4270  -23.8108
 WO7  C06  C  CH2   0  -0.498  -30.4259  30.9762  -23.8956
 WO7  C07  C  CH2   0  -0.307  -30.3295  32.5036  -23.9989
 WO7  C09  C  CH2   0  -0.295  -31.6680  32.8562  -26.0333
 WO7  N04  N  NT    0  -0.442  -32.7516  30.9731  -24.8133
 WO7  N08  N  NH1   0  -0.579  -30.4165  33.0620  -25.3362
 WO7  O03  O  O     0  -0.516  -34.5201  30.6327  -23.4576
 WO7  H1   H  HCH2  0   0.270  -32.9668  31.3463  -26.8558
 WO7  H2   H  HCH2  0   0.260  -31.4121  30.7346  -26.3882
 WO7  H3   H  HCH3  0   0.267  -35.9726  31.8002  -25.1098
 WO7  H4   H  HCH3  0   0.260  -34.6354  32.6547  -25.8859
 WO7  H5   H  HCH3  0   0.268  -35.0770  31.0436  -26.4270
 WO7  H6   H  HCH2  0   0.242  -32.2480  30.6709  -22.8291
 WO7  H7   H  HCH2  0   0.237  -31.8187  29.3345  -23.8783
 WO7  H8   H  HCH2  0   0.232  -29.8705  30.5241  -24.7223
 WO7  H9   H  HCH2  0   0.249  -29.9179  30.6453  -22.9861
 WO7  H10  H  HCH2  0   0.237  -29.3704  32.8185  -23.5820
 WO7  H11  H  HCH2  0   0.222  -31.0994  32.9675  -23.3726
 WO7  H12  H  HCH2  0   0.237  -31.5350  33.2074  -27.0593
 WO7  H13  H  HCH2  0   0.220  -32.4366  33.4946  -25.5838
 WO7  H14  H  HNH1  0   0.343  -29.6624  32.6833  -25.8960

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
 WO7  C10  C09  single  1.533  0.020  1.533
 WO7  C10  N04  single  1.453  0.020  1.453
 WO7  C09  N08  single  1.447  0.020  1.447
 WO7  C01  C02  single  1.513  0.020  1.513
 WO7  N08  C07  single  1.452  0.020  1.452
 WO7  N04  C02  single  1.352  0.020  1.352
 WO7  N04  C05  single  1.458  0.020  1.458
 WO7  C02  O03  double  1.227  0.020  1.227
 WO7  C07  C06  single  1.534  0.020  1.534
 WO7  C06  C05  single  1.523  0.020  1.523
 WO7  C10  H1   single  0.970  0.020  1.090
 WO7  C10  H2   single  0.970  0.020  1.090
 WO7  C01  H3   single  0.970  0.020  1.090
 WO7  C01  H4   single  0.970  0.020  1.090
 WO7  C01  H5   single  0.970  0.020  1.090
 WO7  C05  H6   single  0.970  0.020  1.090
 WO7  C05  H7   single  0.970  0.020  1.090
 WO7  C06  H8   single  0.970  0.020  1.090
 WO7  C06  H9   single  0.970  0.020  1.090
 WO7  C07  H10  single  0.970  0.020  1.090
 WO7  C07  H11  single  0.970  0.020  1.090
 WO7  C09  H12  single  0.970  0.020  1.090
 WO7  C09  H13  single  0.970  0.020  1.090
 WO7  N08  H14  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
 WO7  H2   C10  H1   105.39  3.000
 WO7  H2   C10  N04  108.91  3.000
 WO7  H1   C10  N04  109.61  3.000
 WO7  H2   C10  C09  110.10  3.000
 WO7  H1   C10  C09  109.40  3.000
 WO7  N04  C10  C09  113.14  3.000
 WO7  H5   C01  H4   107.25  3.000
 WO7  H5   C01  H3   108.11  3.000
 WO7  H4   C01  H3   108.49  3.000
 WO7  H5   C01  C02  111.12  3.000
 WO7  H4   C01  C02  112.83  3.000
 WO7  H3   C01  C02  108.90  3.000
 WO7  O03  C02  N04  121.83  3.000
 WO7  O03  C02  C01  120.41  3.000
 WO7  N04  C02  C01  117.76  3.000
 WO7  H7   C05  H6   106.72  3.000
 WO7  H7   C05  N04  110.22  3.000
 WO7  H6   C05  N04  107.75  3.000
 WO7  H7   C05  C06  109.56  3.000
 WO7  H6   C05  C06  108.35  3.000
 WO7  N04  C05  C06  113.96  3.000
 WO7  H9   C06  H8   105.53  3.000
 WO7  H9   C06  C07  109.16  3.000
 WO7  H8   C06  C07  109.19  3.000
 WO7  H9   C06  C05  106.09  3.000
 WO7  H8   C06  C05  111.46  3.000
 WO7  C07  C06  C05  114.92  3.000
 WO7  H11  C07  H10  106.07  3.000
 WO7  H11  C07  N08  108.76  3.000
 WO7  H10  C07  N08  107.06  3.000
 WO7  H11  C07  C06  109.81  3.000
 WO7  H10  C07  C06  108.46  3.000
 WO7  N08  C07  C06  116.18  3.000
 WO7  H13  C09  H12  106.46  3.000
 WO7  H13  C09  N08  109.04  3.000
 WO7  H12  C09  N08  107.54  3.000
 WO7  H13  C09  C10  108.24  3.000
 WO7  H12  C09  C10  108.28  3.000
 WO7  N08  C09  C10  116.81  3.000
 WO7  C05  N04  C02  118.55  3.000
 WO7  C05  N04  C10  118.79  3.000
 WO7  C02  N04  C10  122.66  3.000
 WO7  H14  N08  C09  108.93  3.000
 WO7  H14  N08  C07  108.71  3.000
 WO7  C09  N08  C07  116.16  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
 WO7  Var_01  H3  C01  C02  N04  -172.15  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
 WO7  plan-1  C10  0.020
 WO7  plan-1  C01  0.020
 WO7  plan-1  C02  0.020
 WO7  plan-1  C05  0.020
 WO7  plan-1  N04  0.020
 WO7  plan-1  O03  0.020

