# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 17:39:18 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)N[C@H]1CC[C@@H](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
#
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
 7RU  7RU  "3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea"
  ligand  60  28  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7RU
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
 7RU  N1   N   NT    0  -0.491  -34.4677  -13.4455  135.8866
 7RU  N3   N   NT    0  -0.411  -26.8265  -11.7617  141.5307
 7RU  C4   C   CH1   0  -0.042  -32.0338  -11.6781  137.9910
 7RU  C5   C   CH2   0  -0.442  -32.2044  -11.4033  139.4815
 7RU  C6   C   CH2   0  -0.419  -31.0652  -10.5488  140.0261
 7RU  C7   C   CH1   0  -0.237  -29.6990  -11.1793  139.7615
 7RU  C8   C   CH2   0  -0.426  -29.5363  -11.4234  138.2625
 7RU  C10  C   CH2   0  -0.444  -28.5766  -10.3142  140.3393
 7RU  C13  C   CH2   0  -0.299  -26.9550  -13.8459  142.7689
 7RU  C15  C   CH2   0  -0.281  -26.7057  -11.0294  142.7716
 7RU  C17  C   CR6   0  -0.069  -27.5535  -14.6927  145.7115
 7RU  C20  C   CR16  0  -0.248  -25.0575  -14.6292  146.9049
 7RU  C21  C   CR16  0  -0.325  -25.3085  -13.8610  145.7794
 7RU  C1   C   CH3   0  -0.554  -35.0104  -14.3810  136.8477
 7RU  C11  C   CH2   0  -0.314  -27.1776  -10.9516  140.3785
 7RU  C12  C   CH2   0  -0.287  -27.6030  -12.9662  141.7176
 7RU  C14  C   CH2   0  -0.310  -26.0542  -11.8991  143.8348
 7RU  C16  C   CR6   0   0.397  -26.5548  -13.8776  145.1527
 7RU  C18  C   CR6   0  -0.001  -27.2840  -15.4809  146.8243
 7RU  C19  C   CR16  0  -0.242  -26.0365  -15.4548  147.4288
 7RU  C2   C   CH3   0  -0.503  -34.8634  -13.5205  134.4956
 7RU  C3   C   C     0   0.745  -33.5253  -12.5206  136.2243
 7RU  C9   C   CH2   0  -0.425  -30.6619  -12.2909  137.7096
 7RU  N2   N   NH1   0  -0.700  -33.1192  -12.5185  137.5242
 7RU  N4   N   NT    0  -0.505  -26.8401  -13.1056  144.0232
 7RU  O1   O   O     0  -0.554  -33.0920  -11.7173  135.3996
 7RU  CL1  CL  CL    0  -0.101  -28.5128  -16.4903  147.4935
 7RU  H2   H   HCH1  0   0.229  -32.1029  -10.7257  137.4593
 7RU  H3   H   HCH2  0   0.234  -33.1660  -10.9148  139.6577
 7RU  H4   H   HCH2  0   0.214  -32.2299  -12.3543  140.0275
 7RU  H5   H   HCH2  0   0.208  -31.0976   -9.5546  139.5650
 7RU  H6   H   HCH2  0   0.228  -31.2037  -10.3950  141.0998
 7RU  H7   H   HCH1  0   0.221  -29.6884  -12.1556  140.2593
 7RU  H8   H   HCH2  0   0.231  -28.5747  -11.8951  138.0459
 7RU  H9   H   HCH2  0   0.207  -29.5272  -10.4583  137.7406
 7RU  H10  H   HCH2  0   0.217  -28.5184   -9.3963  139.7439
 7RU  H11  H   HCH2  0   0.230  -28.8545   -9.9880  141.3472
 7RU  H12  H   HCH2  0   0.248  -27.5592  -14.7402  142.9107
 7RU  H13  H   HCH2  0   0.217  -25.9628  -14.1696  142.4218
 7RU  H14  H   HCH2  0   0.236  -26.0763  -10.1507  142.6102
 7RU  H15  H   HCH2  0   0.196  -27.6747  -10.6693  143.1547
 7RU  H16  H   HCR6  0   0.270  -24.0812  -14.5982  147.3696
 7RU  H17  H   HCR6  0   0.275  -24.5177  -13.2434  145.3763
 7RU  H18  H   HCH3  0   0.238  -34.2716  -15.1111  137.1922
 7RU  H19  H   HCH3  0   0.243  -35.4225  -13.8707  137.7209
 7RU  H20  H   HCH3  0   0.262  -35.8241  -14.9362  136.3893
 7RU  H21  H   HCH2  0   0.230  -27.0279  -11.5676  139.4862
 7RU  H22  H   HCH2  0   0.231  -26.4309  -10.1550  140.3198
 7RU  H23  H   HCH2  0   0.195  -28.6384  -12.7644  142.0358
 7RU  H24  H   HCH2  0   0.236  -27.6525  -13.5156  140.7741
 7RU  H25  H   HCH2  0   0.211  -25.0220  -12.1192  143.5240
 7RU  H26  H   HCH2  0   0.252  -26.0097  -11.3458  144.7743
 7RU  H27  H   HCR6  0   0.282  -25.8431  -16.0668  148.2987
 7RU  H28  H   HCH3  0   0.238  -35.6389  -14.2744  134.3917
 7RU  H29  H   HCH3  0   0.232  -35.2687  -12.5748  134.1344
 7RU  H30  H   HCH3  0   0.229  -34.0351  -13.8043  133.8430
 7RU  H31  H   HCH2  0   0.208  -30.6178  -13.2849  138.1687
 7RU  H32  H   HCH2  0   0.230  -30.5381  -12.4340  136.6335
 7RU  H33  H   HNH1  0   0.395  -33.3350  -13.3080  138.1114
 7RU  CL2  CL  CL    0  -0.082  -29.1442  -14.6712  145.0499

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
 7RU  C2   N1   single    1.448  0.020  1.448
 7RU  O1   C3   double    1.230  0.020  1.230
 7RU  N1   C3   single    1.363  0.020  1.363
 7RU  N1   C1   single    1.447  0.020  1.447
 7RU  C3   N2   single    1.362  0.020  1.362
 7RU  C9   C4   single    1.529  0.020  1.529
 7RU  C9   C8   single    1.525  0.020  1.525
 7RU  N2   C4   single    1.450  0.020  1.450
 7RU  C4   C5   single    1.525  0.020  1.525
 7RU  C8   C7   single    1.527  0.020  1.527
 7RU  C5   C6   single    1.525  0.020  1.525
 7RU  C7   C6   single    1.528  0.020  1.528
 7RU  C7   C10  single    1.530  0.020  1.530
 7RU  C10  C11  single    1.538  0.020  1.538
 7RU  C11  N3   single    1.452  0.020  1.452
 7RU  N3   C12  single    1.445  0.020  1.445
 7RU  N3   C15  single    1.446  0.020  1.446
 7RU  C12  C13  single    1.516  0.020  1.516
 7RU  C15  C14  single    1.520  0.020  1.520
 7RU  C13  N4   single    1.461  0.020  1.461
 7RU  C14  N4   single    1.452  0.020  1.452
 7RU  N4   C16  single    1.398  0.020  1.398
 7RU  C16  C21  aromatic  1.395  0.020  1.395
 7RU  C16  C17  aromatic  1.405  0.020  1.405
 7RU  C21  C20  aromatic  1.386  0.020  1.386
 7RU  CL2  C17  single    1.723  0.020  1.723
 7RU  C17  C18  aromatic  1.390  0.020  1.390
 7RU  C20  C19  aromatic  1.384  0.020  1.384
 7RU  C18  C19  aromatic  1.386  0.020  1.386
 7RU  C18  CL1  single    1.725  0.020  1.725
 7RU  C4   H2   single    0.970  0.020  1.090
 7RU  C5   H3   single    0.970  0.020  1.090
 7RU  C5   H4   single    0.970  0.020  1.090
 7RU  C6   H5   single    0.970  0.020  1.090
 7RU  C6   H6   single    0.970  0.020  1.090
 7RU  C7   H7   single    0.970  0.020  1.090
 7RU  C8   H8   single    0.970  0.020  1.090
 7RU  C8   H9   single    0.970  0.020  1.090
 7RU  C10  H10  single    0.970  0.020  1.090
 7RU  C10  H11  single    0.970  0.020  1.090
 7RU  C13  H12  single    0.970  0.020  1.090
 7RU  C13  H13  single    0.970  0.020  1.090
 7RU  C15  H14  single    0.970  0.020  1.090
 7RU  C15  H15  single    0.970  0.020  1.090
 7RU  C20  H16  single    0.930  0.020  1.080
 7RU  C21  H17  single    0.930  0.020  1.080
 7RU  C1   H18  single    0.970  0.020  1.090
 7RU  C1   H19  single    0.970  0.020  1.090
 7RU  C1   H20  single    0.970  0.020  1.090
 7RU  C11  H21  single    0.970  0.020  1.090
 7RU  C11  H22  single    0.970  0.020  1.090
 7RU  C12  H23  single    0.970  0.020  1.090
 7RU  C12  H24  single    0.970  0.020  1.090
 7RU  C14  H25  single    0.970  0.020  1.090
 7RU  C14  H26  single    0.970  0.020  1.090
 7RU  C19  H27  single    0.930  0.020  1.080
 7RU  C2   H28  single    0.970  0.020  1.090
 7RU  C2   H29  single    0.970  0.020  1.090
 7RU  C2   H30  single    0.970  0.020  1.090
 7RU  C9   H31  single    0.970  0.020  1.090
 7RU  C9   H32  single    0.970  0.020  1.090
 7RU  N2   H33  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
 7RU  C3   N1   C2   117.52  3.000
 7RU  C3   N1   C1   122.25  3.000
 7RU  C2   N1   C1   120.14  3.000
 7RU  C12  N3   C11  115.96  3.000
 7RU  C12  N3   C15  110.85  3.000
 7RU  C11  N3   C15  114.75  3.000
 7RU  H2   C4   N2   107.53  3.000
 7RU  H2   C4   C9   108.45  3.000
 7RU  N2   C4   C9   112.35  3.000
 7RU  H2   C4   C5   108.14  3.000
 7RU  N2   C4   C5   109.59  3.000
 7RU  C9   C4   C5   110.64  3.000
 7RU  H4   C5   H3   106.67  3.000
 7RU  H4   C5   C6   108.99  3.000
 7RU  H3   C5   C6   110.45  3.000
 7RU  H4   C5   C4   109.44  3.000
 7RU  H3   C5   C4   109.67  3.000
 7RU  C6   C5   C4   111.50  3.000
 7RU  H6   C6   H5   106.36  3.000
 7RU  H6   C6   C7   109.97  3.000
 7RU  H5   C6   C7   109.14  3.000
 7RU  H6   C6   C5   109.57  3.000
 7RU  H5   C6   C5   109.62  3.000
 7RU  C7   C6   C5   112.03  3.000
 7RU  H7   C7   C10  108.97  3.000
 7RU  H7   C7   C8   107.60  3.000
 7RU  C10  C7   C8   112.51  3.000
 7RU  H7   C7   C6   107.31  3.000
 7RU  C10  C7   C6   110.93  3.000
 7RU  C8   C7   C6   109.34  3.000
 7RU  H9   C8   H8   106.15  3.000
 7RU  H9   C8   C9   109.51  3.000
 7RU  H8   C8   C9   109.40  3.000
 7RU  H9   C8   C7   109.10  3.000
 7RU  H8   C8   C7   110.94  3.000
 7RU  C9   C8   C7   111.60  3.000
 7RU  H11  C10  H10  105.31  3.000
 7RU  H11  C10  C11  109.32  3.000
 7RU  H10  C10  C11  108.23  3.000
 7RU  H11  C10  C7   109.25  3.000
 7RU  H10  C10  C7   107.90  3.000
 7RU  C11  C10  C7   116.26  3.000
 7RU  H13  C13  H12  107.46  3.000
 7RU  H13  C13  N4   110.43  3.000
 7RU  H12  C13  N4   110.37  3.000
 7RU  H13  C13  C12  109.73  3.000
 7RU  H12  C13  C12  109.25  3.000
 7RU  N4   C13  C12  109.56  3.000
 7RU  H15  C15  H14  107.16  3.000
 7RU  H15  C15  C14  108.69  3.000
 7RU  H14  C15  C14  108.45  3.000
 7RU  H15  C15  N3   112.97  3.000
 7RU  H14  C15  N3   109.18  3.000
 7RU  C14  C15  N3   110.25  3.000
 7RU  CL2  C17  C18  119.57  3.000
 7RU  C18  C17  C16  120.63  3.000
 7RU  CL2  C17  C16  119.76  3.000
 7RU  H16  C20  C19  119.54  3.000
 7RU  H16  C20  C21  119.77  3.000
 7RU  C19  C20  C21  120.67  3.000
 7RU  H17  C21  C16  119.52  3.000
 7RU  H17  C21  C20  119.14  3.000
 7RU  C16  C21  C20  121.34  3.000
 7RU  H20  C1   H19  107.07  3.000
 7RU  H20  C1   H18  107.31  3.000
 7RU  H19  C1   H18  108.35  3.000
 7RU  H20  C1   N1   109.33  3.000
 7RU  H19  C1   N1   111.75  3.000
 7RU  H18  C1   N1   112.78  3.000
 7RU  H22  C11  H21  105.83  3.000
 7RU  H22  C11  C10  108.53  3.000
 7RU  H21  C11  C10  109.69  3.000
 7RU  H22  C11  N3   106.50  3.000
 7RU  H21  C11  N3   107.45  3.000
 7RU  C10  C11  N3   118.14  3.000
 7RU  H24  C12  H23  107.39  3.000
 7RU  H24  C12  C13  109.04  3.000
 7RU  H23  C12  C13  107.91  3.000
 7RU  H24  C12  N3   109.37  3.000
 7RU  H23  C12  N3   112.94  3.000
 7RU  C13  C12  N3   110.09  3.000
 7RU  H26  C14  H25  107.84  3.000
 7RU  H26  C14  N4   109.36  3.000
 7RU  H25  C14  N4   112.22  3.000
 7RU  H26  C14  C15  109.24  3.000
 7RU  H25  C14  C15  108.60  3.000
 7RU  N4   C14  C15  109.52  3.000
 7RU  N4   C16  C21  122.60  3.000
 7RU  C21  C16  C17  117.60  3.000
 7RU  N4   C16  C17  119.78  3.000
 7RU  CL1  C18  C19  118.86  3.000
 7RU  CL1  C18  C17  120.27  3.000
 7RU  C19  C18  C17  120.85  3.000
 7RU  H27  C19  C18  120.08  3.000
 7RU  H27  C19  C20  121.05  3.000
 7RU  C18  C19  C20  118.87  3.000
 7RU  H30  C2   H29  108.02  3.000
 7RU  H30  C2   H28  107.69  3.000
 7RU  H29  C2   H28  107.75  3.000
 7RU  H30  C2   N1   112.35  3.000
 7RU  H29  C2   N1   112.01  3.000
 7RU  H28  C2   N1   108.83  3.000
 7RU  O1   C3   N2   122.27  3.000
 7RU  N2   C3   N1   116.34  3.000
 7RU  O1   C3   N1   121.37  3.000
 7RU  H32  C9   H31  106.82  3.000
 7RU  H32  C9   C8   110.37  3.000
 7RU  H31  C9   C8   109.54  3.000
 7RU  H32  C9   C4   109.60  3.000
 7RU  H31  C9   C4   108.82  3.000
 7RU  C8   C9   C4   111.57  3.000
 7RU  H33  N2   C3   119.43  3.000
 7RU  H33  N2   C4   115.28  3.000
 7RU  C3   N2   C4   122.10  3.000
 7RU  C16  N4   C14  116.96  3.000
 7RU  C16  N4   C13  115.47  3.000
 7RU  C14  N4   C13  110.62  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
 7RU  CONST_01  C20  C21  C16  C17     0.00   0.0  0
 7RU  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 7RU  CONST_03  C18  C17  C16  C21     0.00   0.0  0
 7RU  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 7RU  CONST_05  C19  C20  C21  C16     0.00   0.0  0
 7RU  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 7RU  CONST_07  N4   C16  C21  C20   180.00   0.0  0
 7RU  CONST_08  N4   C16  C17  C18   180.00   0.0  0
 7RU  CONST_09  CL1  C18  C19  C20   180.00   0.0  0
 7RU  CONST_10  CL2  C17  C16  C21   180.00   0.0  0
 7RU  CONST_11  CL1  C18  C17  C16   180.00   0.0  0
 7RU  CONST_12  CL2  C17  C18  C19   180.00   0.0  0
 7RU  CONST_13  CL2  C17  C16  N4      0.00   0.0  0
 7RU  CONST_14  H17  C21  C16  C17   180.00   0.0  0
 7RU  CONST_15  H27  C19  C18  C17   180.00   0.0  0
 7RU  CONST_16  H27  C19  C20  C21   180.00   0.0  0
 7RU  CONST_17  H16  C20  C21  C16   180.00   0.0  0
 7RU  CONST_18  H16  C20  C19  C18   180.00   0.0  0
 7RU  CONST_19  H17  C21  C20  C19   180.00   0.0  0
 7RU  CONST_20  H17  C21  C16  N4      0.00   0.0  0
 7RU  CONST_21  O1   C3   N2   C4      0.00   0.0  0
 7RU  CONST_22  C4   N2   C3   N1    180.00   0.0  0
 7RU  CONST_23  O1   C3   N1   C1    180.00   0.0  0
 7RU  CONST_24  O1   C3   N1   C2      0.00   0.0  0
 7RU  CONST_25  N2   C3   N1   C1      0.00   0.0  0
 7RU  CONST_26  N2   C3   N1   C2    180.00   0.0  0
 7RU  CONST_27  H33  N2   C3   O1    180.00   0.0  0
 7RU  Var_01    N4   C13  C12  N3     58.03  30.0  1
 7RU  Var_02    N4   C14  C15  N3    -57.87  30.0  1
 7RU  Var_03    C7   C8   C9   C4     56.62  30.0  1
 7RU  Var_04    C7   C6   C5   C4    -56.09  30.0  1
 7RU  Var_05    C15  N3   C12  C13   -58.46  30.0  1
 7RU  Var_06    C15  C14  N4   C13    58.43  30.0  1
 7RU  Var_07    C21  C16  N4   C13   107.62  30.0  2
 7RU  Var_08    C17  C16  N4   C13   -73.54  30.0  2
 7RU  Var_09    C16  N4   C14  C15  -166.60  30.0  1
 7RU  Var_10    C14  N4   C16  C17   153.63  30.0  3
 7RU  Var_11    C14  N4   C16  C21   -25.20  30.0  3
 7RU  Var_12    C14  C15  N3   C12    58.34  30.0  1
 7RU  Var_13    C14  N4   C13  C12   -58.66  30.0  1
 7RU  Var_14    C16  N4   C13  C12   165.64  30.0  1
 7RU  Var_15    C11  N3   C12  C13   168.40  30.0  1
 7RU  Var_16    C14  C15  N3   C11  -167.91  30.0  1
 7RU  Var_17    H12  C13  C12  N3    179.06  30.0  1
 7RU  Var_18    H13  C13  C12  N3    -63.37  30.0  1
 7RU  Var_19    H25  C14  C15  N3     65.00  30.0  1
 7RU  Var_20    H26  C14  C15  N3   -177.63  30.0  1
 7RU  Var_21    H8   C8   C9   C4    179.77  30.0  1
 7RU  Var_22    H9   C8   C9   C4    -64.28  30.0  1
 7RU  Var_23    H5   C6   C5   C4     65.21  30.0  1
 7RU  Var_24    H6   C6   C5   C4   -178.42  30.0  1
 7RU  Var_25    H31  C9   C8   C7    -63.93  30.0  1
 7RU  Var_26    H32  C9   C8   C7    178.73  30.0  1
 7RU  Var_27    H3   C5   C6   C7   -178.30  30.0  1
 7RU  Var_28    H4   C5   C6   C7     64.83  30.0  1
 7RU  Var_29    H25  C14  N4   C13   -62.26  30.0  1
 7RU  Var_30    H26  C14  N4   C13   178.11  30.0  1
 7RU  Var_31    H23  C12  N3   C15    62.24  30.0  1
 7RU  Var_32    H24  C12  N3   C15  -178.24  30.0  1
 7RU  Var_33    H14  C15  N3   C12   177.38  30.0  1
 7RU  Var_34    H15  C15  N3   C12   -63.50  30.0  1
 7RU  Var_35    H12  C13  N4   C14  -179.01  30.0  1
 7RU  Var_36    H13  C13  N4   C14    62.31  30.0  1
 7RU  Var_37    H12  C13  N4   C16    45.29  30.0  1
 7RU  Var_38    H13  C13  N4   C16   -73.39  30.0  1
 7RU  Var_39    H25  C14  N4   C16    72.71  30.0  1
 7RU  Var_40    H26  C14  N4   C16   -46.92  30.0  1
 7RU  Var_41    H23  C12  C13  N4    -65.64  30.0  1
 7RU  Var_42    H24  C12  C13  N4    178.02  30.0  1
 7RU  Var_43    H14  C15  C14  N4   -177.36  30.0  1
 7RU  Var_44    H15  C15  C14  N4     66.46  30.0  1
 7RU  Var_45    C7   C10  C11  N3    -86.59  30.0  1
 7RU  Var_46    C12  N3   C11  C10    64.08  30.0  3
 7RU  Var_47    C15  N3   C11  C10   -67.26  30.0  3
 7RU  Var_48    H21  C11  N3   C15   168.09  30.0  1
 7RU  Var_49    H22  C11  N3   C15    55.04  30.0  1
 7RU  Var_50    H23  C12  N3   C11   -70.91  30.0  1
 7RU  Var_51    H24  C12  N3   C11    48.61  30.0  1
 7RU  Var_52    H14  C15  N3   C11   -48.87  30.0  1
 7RU  Var_53    H15  C15  N3   C11    70.25  30.0  1
 7RU  Var_54    H21  C11  N3   C12   -60.58  30.0  1
 7RU  Var_55    H22  C11  N3   C12  -173.62  30.0  1
 7RU  Var_56    H10  C10  C11  N3    151.86  30.0  1
 7RU  Var_57    H11  C10  C11  N3     37.65  30.0  1
 7RU  Var_58    H21  C11  C10  C7     36.96  30.0  3
 7RU  Var_59    H22  C11  C10  C7    152.14  30.0  3
 7RU  Var_60    H28  C2   N1   C1      5.39  30.0  3
 7RU  Var_61    H29  C2   N1   C1    124.42  30.0  3
 7RU  Var_62    H30  C2   N1   C1   -113.78  30.0  3
 7RU  Var_63    H18  C1   N1   C2    108.87  30.0  3
 7RU  Var_64    H19  C1   N1   C2   -128.78  30.0  3
 7RU  Var_65    H20  C1   N1   C2    -10.43  30.0  3
 7RU  Var_66    H28  C2   N1   C3   -178.09  30.0  3
 7RU  Var_67    H29  C2   N1   C3    -59.06  30.0  3
 7RU  Var_68    H30  C2   N1   C3     62.74  30.0  3
 7RU  Var_69    H18  C1   N1   C3    -67.47  30.0  3
 7RU  Var_70    H19  C1   N1   C3     54.87  30.0  3
 7RU  Var_71    H20  C1   N1   C3    173.22  30.0  3

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
 7RU  chir_01  C4  C9  N2  C5   negativ
 7RU  chir_02  C7  C8  C6  C10  positiv

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
 7RU  plan-1  C17  0.020
 7RU  plan-1  C20  0.020
 7RU  plan-1  C21  0.020
 7RU  plan-1  C16  0.020
 7RU  plan-1  C18  0.020
 7RU  plan-1  C19  0.020
 7RU  plan-1  N4   0.020
 7RU  plan-1  CL1  0.020
 7RU  plan-1  H16  0.020
 7RU  plan-1  H17  0.020
 7RU  plan-1  H27  0.020
 7RU  plan-1  CL2  0.020
 7RU  plan-2  N1   0.020
 7RU  plan-2  C4   0.020
 7RU  plan-2  C1   0.020
 7RU  plan-2  C2   0.020
 7RU  plan-2  C3   0.020
 7RU  plan-2  N2   0.020
 7RU  plan-2  O1   0.020
 7RU  plan-2  H33  0.020

