# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:40:20 2021
#   Inital geometry file: a 107 line input string
#   Ligand name: [(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NN[C@H](C1CCCCC1)c2nnnn2CCc3ccccc3
#
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
 L7K  L7K  '[(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane'  ligand  46  22  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L7K
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
 L7K  N    N  NH2   0  -0.667   1.0412   4.1921   9.4761
 L7K  C    C  CH1   0  -0.146   0.9403   6.5249   9.1171
 L7K  C1   C  CR5   0   0.514  -0.4997   6.5700   9.5458
 L7K  C10  C  CH1   0  -0.245   1.6453   7.8555   9.3918
 L7K  C11  C  CH2   0  -0.461   0.9654   9.0180   8.6724
 L7K  C12  C  CH2   0  -0.423   1.5570  10.3621   9.1128
 L7K  C13  C  CH2   0  -0.445   3.0664  10.2693   9.3859
 L7K  C14  C  CH2   0  -0.451   3.6902   9.1493   8.5638
 L7K  C15  C  CH2   0  -0.407   3.1281   7.7832   8.9782
 L7K  C3   C  CH2   0  -0.540  -1.6788   6.6242   6.4426
 L7K  C4   C  CR6   0   0.137  -2.8666   7.5337   6.5940
 L7K  C5   C  CR16  0  -0.293  -4.1558   7.0617   6.3521
 L7K  C6   C  CR16  0  -0.240  -5.2572   7.8874   6.5205
 L7K  C7   C  CR16  0  -0.271  -5.0873   9.2032   6.9355
 L7K  C8   C  CR16  0  -0.239  -3.8086   9.6849   7.1742
 L7K  C9   C  CR16  0  -0.314  -2.7085   8.8532   7.0036
 L7K  N1   N  NH1   0  -0.473   1.6437   5.4333   9.7608
 L7K  N2   N  N     0  -0.347  -0.9487   6.9952  10.7049
 L7K  N3   N  N     0  -0.148  -2.2638   6.7897  10.6979
 L7K  N4   N  N     0  -0.079  -2.6383   6.2612   9.6006
 L7K  N5   N  NR5   0  -0.330  -1.5499   6.1066   8.8596
 L7K  H1   H  HNH2  0   0.367   1.7594   3.4820   9.5094
 L7K  H2   H  HNH2  0   0.349   0.3502   3.9426  10.1759
 L7K  H3   H  HCH1  0   0.260   0.9783   6.3383   8.0393
 L7K  H4   H  HCH1  0   0.236   1.5797   8.0479  10.4700
 L7K  H5   H  HCH2  0   0.240  -0.1103   9.0231   8.8605
 L7K  H6   H  HCH2  0   0.222   1.0851   8.8850   7.5915
 L7K  H7   H  HCH2  0   0.225   1.3607  11.1058   8.3373
 L7K  H8   H  HCH2  0   0.224   1.0393  10.7096  10.0097
 L7K  H9   H  HCH2  0   0.217   3.2474  10.0755  10.4474
 L7K  H10  H  HCH2  0   0.230   3.5487  11.2240   9.1671
 L7K  H11  H  HCH2  0   0.230   4.7766   9.1480   8.6741
 L7K  H12  H  HCH2  0   0.217   3.4938   9.3307   7.5026
 L7K  H13  H  HCH2  0   0.223   3.2417   7.0779   8.1503
 L7K  H14  H  HCH2  0   0.226   3.7178   7.3790   9.8027
 L7K  H15  H  HCH2  0   0.291  -2.4985   4.9114   7.4916
 L7K  H16  H  HCH2  0   0.290  -0.7450   4.9072   7.3889
 L7K  H17  H  HCH2  0   0.278  -1.7119   6.1047   5.4821
 L7K  H18  H  HCH2  0   0.260  -0.7546   7.2078   6.4464
 L7K  H19  H  HCR6  0   0.250  -4.3033   6.0380   6.0262
 L7K  H20  H  HCR6  0   0.255  -6.2507   7.5043   6.3258
 L7K  H21  H  HCR6  0   0.254  -5.9467   9.8477   7.0675
 L7K  H22  H  HCR6  0   0.255  -3.6633  10.7093   7.4924
 L7K  H23  H  HCR6  0   0.250  -1.7136   9.2434   7.1837
 L7K  H24  H  HNH1  0   0.346   1.7005   5.6036  10.7603
 L7K  C2   C  CH2   0  -0.329  -1.6157   5.5468   7.5227

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
 L7K  C9   C8   aromatic  1.390  0.020  1.390
 L7K  C9   C4   aromatic  1.391  0.020  1.391
 L7K  C8   C7   aromatic  1.387  0.020  1.387
 L7K  C3   C4   single    1.504  0.020  1.504
 L7K  C3   C2   single    1.527  0.020  1.527
 L7K  C4   C5   aromatic  1.394  0.020  1.394
 L7K  C7   C6   aromatic  1.390  0.020  1.390
 L7K  C2   N5   single    1.451  0.020  1.451
 L7K  C5   C6   aromatic  1.387  0.020  1.387
 L7K  C11  C12  single    1.533  0.020  1.533
 L7K  C11  C10  single    1.527  0.020  1.527
 L7K  C14  C15  single    1.534  0.020  1.534
 L7K  C14  C13  single    1.523  0.020  1.523
 L7K  N5   C1   aromatic  1.337  0.020  1.337
 L7K  N5   N4   aromatic  1.326  0.020  1.326
 L7K  N    N1   single    1.409  0.020  1.409
 L7K  C    C10  single    1.531  0.020  1.531
 L7K  C    C1   single    1.503  0.020  1.503
 L7K  C    N1   single    1.449  0.020  1.449
 L7K  C15  C10  single    1.541  0.020  1.541
 L7K  C12  C13  single    1.537  0.020  1.537
 L7K  C1   N2   aromatic  1.314  0.020  1.314
 L7K  N4   N3   aromatic  1.274  0.020  1.274
 L7K  N2   N3   aromatic  1.331  0.020  1.331
 L7K  N    H1   single    0.890  0.020  1.040
 L7K  N    H2   single    0.890  0.020  1.040
 L7K  C    H3   single    0.970  0.020  1.090
 L7K  C10  H4   single    0.970  0.020  1.090
 L7K  C11  H5   single    0.970  0.020  1.090
 L7K  C11  H6   single    0.970  0.020  1.090
 L7K  C12  H7   single    0.970  0.020  1.090
 L7K  C12  H8   single    0.970  0.020  1.090
 L7K  C13  H9   single    0.970  0.020  1.090
 L7K  C13  H10  single    0.970  0.020  1.090
 L7K  C14  H11  single    0.970  0.020  1.090
 L7K  C14  H12  single    0.970  0.020  1.090
 L7K  C15  H13  single    0.970  0.020  1.090
 L7K  C15  H14  single    0.970  0.020  1.090
 L7K  C2   H15  single    0.970  0.020  1.090
 L7K  C2   H16  single    0.970  0.020  1.090
 L7K  C3   H17  single    0.970  0.020  1.090
 L7K  C3   H18  single    0.970  0.020  1.090
 L7K  C5   H19  single    0.930  0.020  1.080
 L7K  C6   H20  single    0.930  0.020  1.080
 L7K  C7   H21  single    0.930  0.020  1.080
 L7K  C8   H22  single    0.930  0.020  1.080
 L7K  C9   H23  single    0.930  0.020  1.080
 L7K  N1   H24  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
 L7K  H2   N    H1   106.77  3.000
 L7K  H2   N    N1   111.62  3.000
 L7K  H1   N    N1   107.96  3.000
 L7K  H3   C    N1   106.98  3.000
 L7K  H3   C    C10  108.00  3.000
 L7K  N1   C    C10  110.58  3.000
 L7K  H3   C    C1   108.62  3.000
 L7K  N1   C    C1   111.15  3.000
 L7K  C10  C    C1   111.34  3.000
 L7K  N5   C1   N2   107.25  3.000
 L7K  N2   C1   C    126.07  3.000
 L7K  N5   C1   C    126.55  3.000
 L7K  H4   C10  C15  109.24  3.000
 L7K  H4   C10  C11  107.63  3.000
 L7K  C15  C10  C11  109.74  3.000
 L7K  H4   C10  C    107.53  3.000
 L7K  C15  C10  C    110.74  3.000
 L7K  C11  C10  C    111.85  3.000
 L7K  H6   C11  H5   106.14  3.000
 L7K  H6   C11  C12  110.35  3.000
 L7K  H5   C11  C12  109.06  3.000
 L7K  H6   C11  C10  108.89  3.000
 L7K  H5   C11  C10  111.16  3.000
 L7K  C12  C11  C10  111.12  3.000
 L7K  H8   C12  H7   106.33  3.000
 L7K  H8   C12  C13  109.80  3.000
 L7K  H7   C12  C13  110.11  3.000
 L7K  H8   C12  C11  109.38  3.000
 L7K  H7   C12  C11  108.89  3.000
 L7K  C13  C12  C11  112.15  3.000
 L7K  H10  C13  H9   106.04  3.000
 L7K  H10  C13  C14  110.73  3.000
 L7K  H9   C13  C14  109.01  3.000
 L7K  H10  C13  C12  110.21  3.000
 L7K  H9   C13  C12  110.22  3.000
 L7K  C14  C13  C12  110.54  3.000
 L7K  H12  C14  H11  106.06  3.000
 L7K  H12  C14  C15  110.11  3.000
 L7K  H11  C14  C15  109.64  3.000
 L7K  H12  C14  C13  109.15  3.000
 L7K  H11  C14  C13  110.72  3.000
 L7K  C15  C14  C13  111.04  3.000
 L7K  H14  C15  H13  106.08  3.000
 L7K  H14  C15  C14  109.63  3.000
 L7K  H13  C15  C14  109.38  3.000
 L7K  H14  C15  C10  109.54  3.000
 L7K  H13  C15  C10  109.48  3.000
 L7K  C14  C15  C10  112.53  3.000
 L7K  H18  C3   H17  106.42  3.000
 L7K  H18  C3   C4   110.16  3.000
 L7K  H17  C3   C4   110.62  3.000
 L7K  H18  C3   C2   109.84  3.000
 L7K  H17  C3   C2   106.72  3.000
 L7K  C4   C3   C2   112.84  3.000
 L7K  C9   C4   C5   118.52  3.000
 L7K  C5   C4   C3   120.55  3.000
 L7K  C9   C4   C3   120.91  3.000
 L7K  H19  C5   C6   119.37  3.000
 L7K  H19  C5   C4   119.84  3.000
 L7K  C6   C5   C4   120.79  3.000
 L7K  H20  C6   C7   120.06  3.000
 L7K  H20  C6   C5   119.76  3.000
 L7K  C7   C6   C5   120.18  3.000
 L7K  H21  C7   C8   120.28  3.000
 L7K  H21  C7   C6   120.20  3.000
 L7K  C8   C7   C6   119.52  3.000
 L7K  H22  C8   C9   119.74  3.000
 L7K  H22  C8   C7   120.20  3.000
 L7K  C9   C8   C7   120.06  3.000
 L7K  H23  C9   C8   119.40  3.000
 L7K  H23  C9   C4   119.66  3.000
 L7K  C8   C9   C4   120.93  3.000
 L7K  H24  N1   C    109.75  3.000
 L7K  H24  N1   N    111.75  3.000
 L7K  C    N1   N    111.48  3.000
 L7K  N3   N2   C1   106.44  3.000
 L7K  N4   N3   N2   111.03  3.000
 L7K  N5   N4   N3   106.77  3.000
 L7K  N4   N5   C2   121.52  3.000
 L7K  N4   N5   C1   108.51  3.000
 L7K  C2   N5   C1   129.95  3.000
 L7K  H16  C2   H15  107.59  3.000
 L7K  H16  C2   N5   107.68  3.000
 L7K  H15  C2   N5   106.77  3.000
 L7K  H16  C2   C3   111.14  3.000
 L7K  H15  C2   C3   111.00  3.000
 L7K  N5   C2   C3   112.42  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
 L7K  CONST_01  N3   N4   N5   C1     0.00   0.0  0
 L7K  CONST_02  N4   N3   N2   C1     0.00   0.0  0
 L7K  CONST_03  C7   C8   C9   C4     0.00   0.0  0
 L7K  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 L7K  CONST_05  C8   C9   C4   C5     0.00   0.0  0
 L7K  CONST_06  C8   C7   C6   C5     0.00   0.0  0
 L7K  CONST_07  C9   C8   C7   C6     0.00   0.0  0
 L7K  CONST_08  C9   C4   C5   C6     0.00   0.0  0
 L7K  CONST_09  N4   N5   C1   N2     0.00   0.0  0
 L7K  CONST_10  N5   N4   N3   N2     0.00   0.0  0
 L7K  CONST_11  N5   C1   N2   N3     0.00   0.0  0
 L7K  CONST_12  N4   N5   C1   C    180.00   0.0  0
 L7K  CONST_13  N3   N2   C1   C    180.00   0.0  0
 L7K  CONST_14  N2   C1   N5   C2   180.00   0.0  0
 L7K  CONST_15  N3   N4   N5   C2   180.00   0.0  0
 L7K  CONST_16  C8   C9   C4   C3   180.00   0.0  0
 L7K  CONST_17  C6   C5   C4   C3   180.00   0.0  0
 L7K  CONST_18  H22  C8   C9   C4   180.00   0.0  0
 L7K  CONST_19  H20  C6   C5   C4   180.00   0.0  0
 L7K  CONST_20  H23  C9   C4   C5   180.00   0.0  0
 L7K  CONST_21  H21  C7   C6   C5   180.00   0.0  0
 L7K  CONST_22  H19  C5   C6   C7   180.00   0.0  0
 L7K  Var_01    C13  C12  C11  C10   35.54  30.0  1
 L7K  Var_02    C13  C14  C15  C10   34.43  30.0  1
 L7K  Var_03    C14  C13  C12  C11   26.82  30.0  1
 L7K  Var_04    C15  C14  C13  C12  -63.94  30.0  1
 L7K  Var_05    C3   C2   N5   C1   -82.37  30.0  2
 L7K  Var_06    C9   C4   C3   C2   108.97  30.0  2
 L7K  Var_07    N5   C2   C3   C4   -59.03  30.0  3
 L7K  Var_08    H1   N    N1   C    151.22  30.0  2

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
 L7K  chir_01  C    C10  C1  N1   positiv
 L7K  chir_02  C10  C11  C   C15  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
 L7K  plan-1  C    0.020
 L7K  plan-1  C1   0.020
 L7K  plan-1  N2   0.020
 L7K  plan-1  N3   0.020
 L7K  plan-1  N4   0.020
 L7K  plan-1  N5   0.020
 L7K  plan-1  C2   0.020
 L7K  plan-2  C3   0.020
 L7K  plan-2  C4   0.020
 L7K  plan-2  C5   0.020
 L7K  plan-2  C6   0.020
 L7K  plan-2  C7   0.020
 L7K  plan-2  C8   0.020
 L7K  plan-2  C9   0.020
 L7K  plan-2  H19  0.020
 L7K  plan-2  H20  0.020
 L7K  plan-2  H21  0.020
 L7K  plan-2  H22  0.020
 L7K  plan-2  H23  0.020

