# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:24:07 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C[C@@H]1CC[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12
#
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
 8TQ  8TQ  (3~{S},7~{R},10~{R},13~{S})-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carbaldehyde  ligand  32  16  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8TQ
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
 8TQ  N2   N  NR15  0  -0.607  -2.4854   1.3141   0.8219
 8TQ  C22  C  CH2   0  -0.289  -3.6765   1.0157   0.0177
 8TQ  C23  C  CH2   0  -0.461  -3.5042  -0.4215  -0.4597
 8TQ  C8   C  CR15  0  -0.318  -1.9901  -0.5020  -0.6385
 8TQ  C21  C  CR15  0  -0.187  -1.4939   0.2812   0.5886
 8TQ  C25  C  C     0   0.552  -0.1090   0.8244   0.3188
 8TQ  O7   O  O     0  -0.480   0.1246   2.0061   0.1134
 8TQ  C7   C  C1    0  -0.197  -1.4308  -1.8818  -0.7310
 8TQ  C6   C  C1    0  -0.226  -0.2781  -2.3023  -0.2217
 8TQ  C5   C  CH1   0  -0.081   0.7952  -1.5402   0.5029
 8TQ  C4   C  CH2   0  -0.469   2.1751  -2.0171   0.0359
 8TQ  C3   C  CH2   0  -0.501   3.1033  -0.8628   0.3711
 8TQ  C2   C  CH1   0  -0.167   2.2429   0.3827   0.1081
 8TQ  N1   N  NT    0  -0.512   0.8805  -0.0930   0.2736
 8TQ  C1   C  C1    0   0.192   2.4409   0.9304  -1.2870
 8TQ  O2   O  O     0  -0.376   3.3043   1.7167  -1.5774
 8TQ  H1   H  HNR5  0   0.356  -2.7192   1.3543   1.8019
 8TQ  H27  H  HCH2  0   0.237  -4.5854   1.1634   0.6012
 8TQ  H26  H  HCH2  0   0.213  -3.7315   1.6897  -0.8431
 8TQ  H28  H  HCH2  0   0.231  -3.8262  -1.1265   0.3123
 8TQ  H29  H  HCH2  0   0.248  -4.0515  -0.6467  -1.3757
 8TQ  H30  H  HCR5  0   0.266  -1.7306   0.0549  -1.5490
 8TQ  H31  H  HCR5  0   0.263  -1.4346  -0.4152   1.4363
 8TQ  H32  H  H     0   0.250  -2.0374  -2.6073  -1.2637
 8TQ  H33  H  H     0   0.254  -0.0367  -3.3553  -0.3299
 8TQ  H34  H  HCH1  0   0.272   0.7010  -1.7327   1.5802
 8TQ  HZT  H  HCH2  0   0.267   2.4593  -2.9506   0.5194
 8TQ  H35  H  HCH2  0   0.251   2.1549  -2.1941  -1.0425
 8TQ  H36  H  HCH2  0   0.266   3.3818  -0.8832   1.4253
 8TQ  HZU  H  HCH2  0   0.272   4.0239  -0.8682  -0.2116
 8TQ  H37  H  HCH1  0   0.291   2.4806   1.1747   0.8224
 8TQ  H3   H  H     0   0.192   1.7472   0.5233  -2.0473

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
 8TQ  C3   C4   single  1.519  0.020  1.519
 8TQ  C3   C2   single  1.536  0.020  1.536
 8TQ  C4   C5   single  1.533  0.020  1.533
 8TQ  C1   C2   single  1.512  0.020  1.512
 8TQ  C1   O2   double  1.203  0.020  1.203
 8TQ  C2   N1   single  1.453  0.020  1.453
 8TQ  C5   N1   single  1.468  0.020  1.468
 8TQ  C5   C6   single  1.503  0.020  1.503
 8TQ  N1   C25  single  1.350  0.020  1.350
 8TQ  C6   C7   double  1.329  0.020  1.329
 8TQ  C25  O7   double  1.222  0.020  1.222
 8TQ  C25  C21  single  1.512  0.020  1.512
 8TQ  C7   C8   single  1.492  0.020  1.492
 8TQ  C21  C8   single  1.538  0.020  1.538
 8TQ  C21  N2   single  1.451  0.020  1.451
 8TQ  C8   C23  single  1.527  0.020  1.527
 8TQ  N2   C22  single  1.468  0.020  1.468
 8TQ  C23  C22  single  1.524  0.020  1.524
 8TQ  N2   H1   single  0.890  0.020  1.040
 8TQ  C22  H27  single  0.970  0.020  1.090
 8TQ  C22  H26  single  0.970  0.020  1.090
 8TQ  C23  H28  single  0.970  0.020  1.090
 8TQ  C23  H29  single  0.970  0.020  1.090
 8TQ  C8   H30  single  0.970  0.020  1.090
 8TQ  C21  H31  single  0.970  0.020  1.090
 8TQ  C7   H32  single  0.930  0.020  1.080
 8TQ  C6   H33  single  0.930  0.020  1.080
 8TQ  C5   H34  single  0.970  0.020  1.090
 8TQ  C4   HZT  single  0.970  0.020  1.090
 8TQ  C4   H35  single  0.970  0.020  1.090
 8TQ  C3   H36  single  0.970  0.020  1.090
 8TQ  C3   HZU  single  0.970  0.020  1.090
 8TQ  C2   H37  single  0.970  0.020  1.090
 8TQ  C1   H3   single  0.930  0.020  1.080

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
 8TQ  H1   N2   C21  110.07  3.000
 8TQ  H1   N2   C22  110.64  3.000
 8TQ  C21  N2   C22  108.77  3.000
 8TQ  H26  C22  H27  107.19  3.000
 8TQ  H26  C22  C23  109.87  3.000
 8TQ  H27  C22  C23  112.93  3.000
 8TQ  H26  C22  N2   110.27  3.000
 8TQ  H27  C22  N2   110.84  3.000
 8TQ  C23  C22  N2   105.75  3.000
 8TQ  H29  C23  H28  108.17  3.000
 8TQ  H29  C23  C8   112.86  3.000
 8TQ  H28  C23  C8   109.92  3.000
 8TQ  H29  C23  C22  113.64  3.000
 8TQ  H28  C23  C22  110.70  3.000
 8TQ  C8   C23  C22  101.45  3.000
 8TQ  H30  C8   C7   109.21  3.000
 8TQ  H30  C8   C21  109.08  3.000
 8TQ  C7   C8   C21  113.55  3.000
 8TQ  H30  C8   C23  107.74  3.000
 8TQ  C21  C8   C23  101.52  3.000
 8TQ  C7   C8   C23  115.34  3.000
 8TQ  H31  C21  C25  108.42  3.000
 8TQ  H31  C21  C8   108.08  3.000
 8TQ  C25  C21  C8   109.65  3.000
 8TQ  H31  C21  N2   111.35  3.000
 8TQ  C8   C21  N2   105.69  3.000
 8TQ  C25  C21  N2   113.51  3.000
 8TQ  N1   C25  O7   120.75  3.000
 8TQ  O7   C25  C21  123.54  3.000
 8TQ  N1   C25  C21  115.67  3.000
 8TQ  H32  C7   C6   117.48  3.000
 8TQ  H32  C7   C8   116.05  3.000
 8TQ  C6   C7   C8   126.46  3.000
 8TQ  H33  C6   C5   112.41  3.000
 8TQ  H33  C6   C7   117.49  3.000
 8TQ  C5   C6   C7   130.10  3.000
 8TQ  H34  C5   N1   109.33  3.000
 8TQ  H34  C5   C4   108.75  3.000
 8TQ  N1   C5   C4   101.94  3.000
 8TQ  H34  C5   C6   108.83  3.000
 8TQ  N1   C5   C6   117.80  3.000
 8TQ  C4   C5   C6   109.78  3.000
 8TQ  H35  C4   HZT  107.70  3.000
 8TQ  H35  C4   C3   110.62  3.000
 8TQ  HZT  C4   C3   113.21  3.000
 8TQ  H35  C4   C5   109.53  3.000
 8TQ  HZT  C4   C5   111.49  3.000
 8TQ  C3   C4   C5   104.27  3.000
 8TQ  HZU  C3   H36  107.52  3.000
 8TQ  HZU  C3   C2   112.69  3.000
 8TQ  H36  C3   C2   108.88  3.000
 8TQ  HZU  C3   C4   113.24  3.000
 8TQ  H36  C3   C4   110.81  3.000
 8TQ  C2   C3   C4   103.66  3.000
 8TQ  H37  C2   C1   108.19  3.000
 8TQ  H37  C2   N1   111.52  3.000
 8TQ  C1   C2   N1   110.28  3.000
 8TQ  H37  C2   C3   110.73  3.000
 8TQ  N1   C2   C3   103.90  3.000
 8TQ  C1   C2   C3   112.23  3.000
 8TQ  C2   N1   C5   113.28  3.000
 8TQ  C5   N1   C25  128.47  3.000
 8TQ  C2   N1   C25  117.95  3.000
 8TQ  H3   C1   O2   121.61  3.000
 8TQ  H3   C1   C2   114.75  3.000
 8TQ  O2   C1   C2   123.60  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
 8TQ  Var_01  C8   C23  C22  N2   -33.81  30.0  1
 8TQ  Var_02  C21  N2   C22  C23   13.41  30.0  1
 8TQ  Var_03  C2   C3   C4   C5   -35.95  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8TQ  chir_01  C8   C7  C21  C23  positiv
 8TQ  chir_02  C21  N2  C25  C8   positiv
 8TQ  chir_03  C5   N1  C4   C6   positiv
 8TQ  chir_04  C2   N1  C3   C1   negativ

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
 8TQ  plan-1  C21  0.020
 8TQ  plan-1  C25  0.020
 8TQ  plan-1  O7   0.020
 8TQ  plan-1  C5   0.020
 8TQ  plan-1  C2   0.020
 8TQ  plan-1  N1   0.020
 8TQ  plan-2  C2   0.020
 8TQ  plan-2  C1   0.020
 8TQ  plan-2  O2   0.020
 8TQ  plan-2  H3   0.020

