# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 19:41:21 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(Br)cc4)C5CCNCC5)c1
#
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
 7ZB  7ZB  "4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine"
  ligand  60  33  .  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 (reasonable std)
;

data_comp_7ZB
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
 7ZB  C10   C   CR5   0   0.084   1.7458  -39.5529  -18.9989
 7ZB  C01   C   CH3   0  -0.729   2.0432  -40.0024  -25.7756
 7ZB  C02   C   CR6   0   0.130   1.0658  -38.8619  -25.7716
 7ZB  C03   C   CR16  0  -0.378   0.7701  -38.1986  -24.5843
 7ZB  C04   C   CR6   0   0.398  -0.1313  -37.1333  -24.5826
 7ZB  C06   C   CR6   0   0.593  -0.3401  -36.6502  -22.1284
 7ZB  C08   C   CR6   0   0.232   0.2337  -38.0243  -20.4140
 7ZB  C09   C   CR5   0   0.298   0.7909  -39.2987  -19.9611
 7ZB  C11   C   CR6   0   0.031   2.5292  -38.6014  -18.2097
 7ZB  C12   C   CR16  0  -0.317   2.9922  -37.4040  -18.7556
 7ZB  C13   C   CR16  0  -0.208   3.7263  -36.5070  -17.9967
 7ZB  C14   C   CR6   0  -0.125   4.0148  -36.8155  -16.6756
 7ZB  C16   C   CR16  0  -0.214   3.5898  -38.0105  -16.1137
 7ZB  C17   C   CR16  0  -0.295   2.8523  -38.8950  -16.8853
 7ZB  C19   C   CR15  0   0.092   1.1136  -41.4446  -19.7387
 7ZB  C21   C   CH1   0  -0.094  -0.6073  -40.8371  -21.4365
 7ZB  C22   C   CH2   0  -0.491  -0.0020  -41.5268  -22.6508
 7ZB  C23   C   CH2   0  -0.300  -1.0628  -41.5976  -23.7657
 7ZB  C25   C   CH2   0  -0.320  -2.5321  -42.3539  -22.0081
 7ZB  C26   C   CH2   0  -0.453  -1.7510  -41.6778  -20.8609
 7ZB  C27   C   CR16  0  -0.383  -0.1908  -37.0737  -19.4957
 7ZB  C28   C   CR16  0  -0.012  -0.6815  -35.8918  -20.0282
 7ZB  C30   C   CR16  0  -0.419  -0.7209  -36.7385  -25.7860
 7ZB  C31   C   CR6   0   0.130  -0.4321  -37.3912  -26.9763
 7ZB  C32   C   CH3   0  -0.722  -1.0998  -36.9733  -28.2548
 7ZB  C33   C   CR16  0  -0.366   0.4641  -38.4558  -26.9582
 7ZB  N07   N   N     0  -0.483   0.1588  -37.8133  -21.7261
 7ZB  N18   N   N     0  -0.449   1.9281  -40.8970  -18.8740
 7ZB  N20   N   NR5   0  -0.466   0.4049  -40.5302  -20.4296
 7ZB  N24   N   NH1   0  -0.586  -2.4365  -41.6564  -23.2767
 7ZB  N29   N   N     0  -0.455  -0.7620  -35.6649  -21.3256
 7ZB  BR15  BR  BR    0  -0.048   5.0072  -35.5931  -15.6329
 7ZB  H1    H   HCH3  0   0.247   2.9080  -39.7779  -26.4018
 7ZB  H2    H   HCH3  0   0.244   2.4067  -40.2243  -24.7732
 7ZB  H3    H   HCH3  0   0.243   1.5870  -40.9106  -26.1727
 7ZB  H5    H   HCR6  0   0.268   2.7988  -37.1676  -19.7937
 7ZB  H6    H   HCR6  0   0.280   4.0746  -35.5860  -18.4448
 7ZB  H7    H   HCR6  0   0.279   3.8195  -38.2571  -15.0857
 7ZB  H8    H   HCR6  0   0.259   2.5150  -39.8231  -16.4426
 7ZB  H9    H   HCR5  0   0.291   0.9988  -42.5058  -19.9016
 7ZB  H10   H   HCH1  0   0.279  -1.0057  -39.8777  -21.7615
 7ZB  H11   H   HCH2  0   0.239   0.3362  -42.5291  -22.3721
 7ZB  H12   H   HCH2  0   0.261   0.8761  -40.9804  -22.9996
 7ZB  H13   H   HCH2  0   0.224  -0.8614  -42.4708  -24.3930
 7ZB  H14   H   HCH2  0   0.238  -0.9738  -40.7216  -24.4104
 7ZB  H15   H   HCH2  0   0.243  -3.5824  -42.4572  -21.7324
 7ZB  H16   H   HCH2  0   0.230  -2.1549  -43.3688  -22.1592
 7ZB  H17   H   HCH2  0   0.244  -2.4050  -41.0367  -20.2663
 7ZB  H18   H   HCH2  0   0.239  -1.3643  -42.4477  -20.1896
 7ZB  H19   H   HCR6  0   0.277  -0.1510  -37.2439  -18.4306
 7ZB  H20   H   HCR6  0   0.276  -1.0310  -35.0993  -19.3756
 7ZB  H21   H   HCR6  0   0.255  -1.4177  -35.9066  -25.7887
 7ZB  H22   H   HCH3  0   0.247  -1.9591  -37.6108  -28.4727
 7ZB  H23   H   HCH3  0   0.242  -1.4610  -35.9467  -28.2036
 7ZB  H24   H   HCH3  0   0.243  -0.4199  -37.0510  -29.1030
 7ZB  H25   H   HCR6  0   0.234   0.7001  -38.9722  -27.8827
 7ZB  H26   H   HNH1  0   0.407  -0.9326  -35.5095  -23.6402
 7ZB  H27   H   HNH1  0   0.346  -2.8053  -40.7195  -23.1759
 7ZB  N05   N   NH1   0  -0.775  -0.4621  -36.3828  -23.4550
 7ZB  H4    H   HCR6  0   0.266   1.2453  -38.5133  -23.6686

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
 7ZB  C32  C31   single    1.502  0.020  1.502
 7ZB  C33  C31   aromatic  1.392  0.020  1.392
 7ZB  C33  C02   aromatic  1.391  0.020  1.391
 7ZB  C31  C30   aromatic  1.388  0.020  1.388
 7ZB  C01  C02   single    1.502  0.020  1.502
 7ZB  C02  C03   aromatic  1.392  0.020  1.392
 7ZB  C30  C04   aromatic  1.397  0.020  1.397
 7ZB  C03  C04   aromatic  1.395  0.020  1.395
 7ZB  C04  N05   single    1.394  0.020  1.394
 7ZB  C23  N24   single    1.459  0.020  1.459
 7ZB  C23  C22   single    1.541  0.020  1.541
 7ZB  N24  C25   single    1.451  0.020  1.451
 7ZB  N05  C06   single    1.359  0.020  1.359
 7ZB  C22  C21   single    1.522  0.020  1.522
 7ZB  C25  C26   single    1.544  0.020  1.544
 7ZB  C06  N07   aromatic  1.328  0.020  1.328
 7ZB  C06  N29   aromatic  1.339  0.020  1.339
 7ZB  C21  C26   single    1.532  0.020  1.532
 7ZB  C21  N20   single    1.460  0.020  1.460
 7ZB  N07  C08   aromatic  1.331  0.020  1.331
 7ZB  N29  C28   aromatic  1.320  0.020  1.320
 7ZB  N20  C09   aromatic  1.373  0.020  1.373
 7ZB  N20  C19   aromatic  1.348  0.020  1.348
 7ZB  C08  C09   single    1.463  0.020  1.463
 7ZB  C08  C27   aromatic  1.388  0.020  1.388
 7ZB  C09  C10   aromatic  1.379  0.020  1.379
 7ZB  C28  C27   aromatic  1.386  0.020  1.386
 7ZB  C19  N18   aromatic  1.308  0.020  1.308
 7ZB  C10  N18   aromatic  1.362  0.020  1.362
 7ZB  C10  C11   single    1.464  0.020  1.464
 7ZB  C12  C11   aromatic  1.395  0.020  1.395
 7ZB  C12  C13   aromatic  1.385  0.020  1.385
 7ZB  C11  C17   aromatic  1.394  0.020  1.394
 7ZB  C13  C14   aromatic  1.387  0.020  1.387
 7ZB  C17  C16   aromatic  1.386  0.020  1.386
 7ZB  C14  C16   aromatic  1.387  0.020  1.387
 7ZB  C14  BR15  single    1.888  0.020  1.888
 7ZB  C01  H1    single    0.970  0.020  1.090
 7ZB  C01  H2    single    0.970  0.020  1.090
 7ZB  C01  H3    single    0.970  0.020  1.090
 7ZB  C03  H4    single    0.930  0.020  1.080
 7ZB  C12  H5    single    0.930  0.020  1.080
 7ZB  C13  H6    single    0.930  0.020  1.080
 7ZB  C16  H7    single    0.930  0.020  1.080
 7ZB  C17  H8    single    0.930  0.020  1.080
 7ZB  C19  H9    single    0.930  0.020  1.080
 7ZB  C21  H10   single    0.970  0.020  1.090
 7ZB  C22  H11   single    0.970  0.020  1.090
 7ZB  C22  H12   single    0.970  0.020  1.090
 7ZB  C23  H13   single    0.970  0.020  1.090
 7ZB  C23  H14   single    0.970  0.020  1.090
 7ZB  C25  H15   single    0.970  0.020  1.090
 7ZB  C25  H16   single    0.970  0.020  1.090
 7ZB  C26  H17   single    0.970  0.020  1.090
 7ZB  C26  H18   single    0.970  0.020  1.090
 7ZB  C27  H19   single    0.930  0.020  1.080
 7ZB  C28  H20   single    0.930  0.020  1.080
 7ZB  C30  H21   single    0.930  0.020  1.080
 7ZB  C32  H22   single    0.970  0.020  1.090
 7ZB  C32  H23   single    0.970  0.020  1.090
 7ZB  C32  H24   single    0.970  0.020  1.090
 7ZB  C33  H25   single    0.930  0.020  1.080
 7ZB  N05  H26   single    0.860  0.020  1.020
 7ZB  N24  H27   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
 7ZB  N18   C10  C11  121.36  3.000
 7ZB  C11   C10  C09  128.83  3.000
 7ZB  N18   C10  C09  109.79  3.000
 7ZB  H3    C01  H2   107.76  3.000
 7ZB  H3    C01  H1   107.08  3.000
 7ZB  H2    C01  H1   107.80  3.000
 7ZB  H3    C01  C02  111.15  3.000
 7ZB  H2    C01  C02  111.68  3.000
 7ZB  H1    C01  C02  111.17  3.000
 7ZB  C33   C02  C03  119.78  3.000
 7ZB  C03   C02  C01  120.16  3.000
 7ZB  C33   C02  C01  120.06  3.000
 7ZB  H4    C03  C04  120.42  3.000
 7ZB  H4    C03  C02  119.44  3.000
 7ZB  C04   C03  C02  120.14  3.000
 7ZB  N05   C04  C30  116.38  3.000
 7ZB  N05   C04  C03  124.41  3.000
 7ZB  C30   C04  C03  119.16  3.000
 7ZB  N29   C06  N07  125.53  3.000
 7ZB  N29   C06  N05  114.34  3.000
 7ZB  N07   C06  N05  120.12  3.000
 7ZB  N07   C08  C27  121.75  3.000
 7ZB  C27   C08  C09  120.55  3.000
 7ZB  N07   C08  C09  117.69  3.000
 7ZB  N20   C09  C08  124.66  3.000
 7ZB  C08   C09  C10  129.82  3.000
 7ZB  N20   C09  C10  105.51  3.000
 7ZB  C17   C11  C12  118.39  3.000
 7ZB  C17   C11  C10  119.96  3.000
 7ZB  C12   C11  C10  121.64  3.000
 7ZB  H5    C12  C13  118.60  3.000
 7ZB  H5    C12  C11  120.24  3.000
 7ZB  C13   C12  C11  121.15  3.000
 7ZB  H6    C13  C14  121.12  3.000
 7ZB  H6    C13  C12  119.67  3.000
 7ZB  C14   C13  C12  119.20  3.000
 7ZB  BR15  C14  C16  119.67  3.000
 7ZB  BR15  C14  C13  119.42  3.000
 7ZB  C16   C14  C13  120.91  3.000
 7ZB  H7    C16  C17  119.77  3.000
 7ZB  H7    C16  C14  121.07  3.000
 7ZB  C17   C16  C14  119.15  3.000
 7ZB  H8    C17  C16  119.03  3.000
 7ZB  H8    C17  C11  119.79  3.000
 7ZB  C16   C17  C11  121.18  3.000
 7ZB  H9    C19  N20  122.26  3.000
 7ZB  H9    C19  N18  125.27  3.000
 7ZB  N20   C19  N18  112.48  3.000
 7ZB  H10   C21  N20  105.92  3.000
 7ZB  H10   C21  C26  108.83  3.000
 7ZB  N20   C21  C26  111.95  3.000
 7ZB  H10   C21  C22  107.87  3.000
 7ZB  N20   C21  C22  111.69  3.000
 7ZB  C26   C21  C22  110.37  3.000
 7ZB  H12   C22  H11  106.95  3.000
 7ZB  H12   C22  C23  110.22  3.000
 7ZB  H11   C22  C23  110.80  3.000
 7ZB  H12   C22  C21  110.37  3.000
 7ZB  H11   C22  C21  109.57  3.000
 7ZB  C23   C22  C21  108.92  3.000
 7ZB  H14   C23  H13  106.67  3.000
 7ZB  H14   C23  N24  107.89  3.000
 7ZB  H13   C23  N24  109.48  3.000
 7ZB  H14   C23  C22  109.54  3.000
 7ZB  H13   C23  C22  108.96  3.000
 7ZB  N24   C23  C22  114.05  3.000
 7ZB  H16   C25  H15  106.21  3.000
 7ZB  H16   C25  N24  107.62  3.000
 7ZB  H15   C25  N24  109.27  3.000
 7ZB  H16   C25  C26  109.56  3.000
 7ZB  H15   C25  C26  109.92  3.000
 7ZB  N24   C25  C26  113.94  3.000
 7ZB  H18   C26  H17  106.93  3.000
 7ZB  H18   C26  C25  109.10  3.000
 7ZB  H17   C26  C25  111.03  3.000
 7ZB  H18   C26  C21  110.70  3.000
 7ZB  H17   C26  C21  109.24  3.000
 7ZB  C25   C26  C21  109.81  3.000
 7ZB  H19   C27  C28  121.77  3.000
 7ZB  H19   C27  C08  122.24  3.000
 7ZB  C28   C27  C08  115.98  3.000
 7ZB  H20   C28  N29  116.51  3.000
 7ZB  H20   C28  C27  120.40  3.000
 7ZB  N29   C28  C27  123.09  3.000
 7ZB  H21   C30  C31  119.48  3.000
 7ZB  H21   C30  C04  119.33  3.000
 7ZB  C31   C30  C04  121.20  3.000
 7ZB  C33   C31  C32  120.68  3.000
 7ZB  C33   C31  C30  118.86  3.000
 7ZB  C32   C31  C30  120.45  3.000
 7ZB  H24   C32  H23  108.10  3.000
 7ZB  H24   C32  H22  107.10  3.000
 7ZB  H23   C32  H22  107.37  3.000
 7ZB  H24   C32  C31  111.43  3.000
 7ZB  H23   C32  C31  111.69  3.000
 7ZB  H22   C32  C31  110.93  3.000
 7ZB  H25   C33  C31  119.54  3.000
 7ZB  H25   C33  C02  119.59  3.000
 7ZB  C31   C33  C02  120.86  3.000
 7ZB  C08   N07  C06  117.30  3.000
 7ZB  C19   N18  C10  105.61  3.000
 7ZB  C21   N20  C19  125.13  3.000
 7ZB  C19   N20  C09  106.61  3.000
 7ZB  C21   N20  C09  128.22  3.000
 7ZB  H27   N24  C25  109.52  3.000
 7ZB  H27   N24  C23  109.83  3.000
 7ZB  C25   N24  C23  111.99  3.000
 7ZB  C28   N29  C06  116.34  3.000
 7ZB  H26   N05  C06  113.04  3.000
 7ZB  H26   N05  C04  115.34  3.000
 7ZB  C06   N05  C04  131.48  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
 7ZB  CONST_01  C19   N20  C09  C10     0.00   0.0  0
 7ZB  CONST_04  N20   C19  N18  C10     0.00   0.0  0
 7ZB  CONST_05  C13   C12  C11  C10   180.00   0.0  0
 7ZB  CONST_06  C16   C17  C11  C10   180.00   0.0  0
 7ZB  CONST_07  C30   C31  C33  C02     0.00   0.0  0
 7ZB  CONST_08  C30   C04  C03  C02     0.00   0.0  0
 7ZB  CONST_09  C31   C33  C02  C03     0.00   0.0  0
 7ZB  CONST_10  C31   C30  C04  C03     0.00   0.0  0
 7ZB  CONST_11  C33   C31  C30  C04     0.00   0.0  0
 7ZB  CONST_12  C33   C02  C03  C04     0.00   0.0  0
 7ZB  CONST_13  C09   C08  N07  C06   180.00   0.0  0
 7ZB  CONST_14  C27   C08  N07  C06     0.00   0.0  0
 7ZB  CONST_15  C27   C28  N29  C06     0.00   0.0  0
 7ZB  CONST_16  N29   C06  N07  C08     0.00   0.0  0
 7ZB  CONST_17  C19   N20  C09  C08   180.00   0.0  0
 7ZB  CONST_18  N18   C10  C09  C08   180.00   0.0  0
 7ZB  CONST_19  C11   C10  C09  C08     0.00   0.0  0
 7ZB  CONST_20  N29   C28  C27  C08     0.00   0.0  0
 7ZB  CONST_21  N18   C19  N20  C09     0.00   0.0  0
 7ZB  CONST_22  C28   C27  C08  C09   180.00   0.0  0
 7ZB  CONST_23  C19   N18  C10  C09     0.00   0.0  0
 7ZB  CONST_26  N20   C09  C10  C11   180.00   0.0  0
 7ZB  CONST_27  C19   N18  C10  C11   180.00   0.0  0
 7ZB  CONST_28  C14   C13  C12  C11     0.00   0.0  0
 7ZB  CONST_29  C14   C16  C17  C11     0.00   0.0  0
 7ZB  CONST_31  C16   C17  C11  C12     0.00   0.0  0
 7ZB  CONST_32  C16   C14  C13  C12     0.00   0.0  0
 7ZB  CONST_33  C17   C11  C12  C13     0.00   0.0  0
 7ZB  CONST_34  C17   C16  C14  C13     0.00   0.0  0
 7ZB  CONST_37  N07   C06  N29  C28     0.00   0.0  0
 7ZB  CONST_38  N07   C08  C27  C28     0.00   0.0  0
 7ZB  CONST_40  N20   C09  C10  N18     0.00   0.0  0
 7ZB  CONST_41  C21   N20  C09  C10   180.00   0.0  0
 7ZB  CONST_42  C21   N20  C09  C08     0.00   0.0  0
 7ZB  CONST_43  N18   C19  N20  C21   180.00   0.0  0
 7ZB  CONST_44  C31   C33  C02  C01   180.00   0.0  0
 7ZB  CONST_45  C04   C03  C02  C01   180.00   0.0  0
 7ZB  CONST_46  C32   C31  C33  C02   180.00   0.0  0
 7ZB  CONST_47  N05   C04  C03  C02   180.00   0.0  0
 7ZB  CONST_48  C32   C31  C30  C04   180.00   0.0  0
 7ZB  CONST_49  N05   C06  N07  C08   180.00   0.0  0
 7ZB  CONST_50  BR15  C14  C13  C12   180.00   0.0  0
 7ZB  CONST_51  BR15  C14  C16  C17   180.00   0.0  0
 7ZB  CONST_52  N05   C06  N29  C28   180.00   0.0  0
 7ZB  CONST_53  N05   C04  C30  C31   180.00   0.0  0
 7ZB  CONST_54  H9    C19  N18  C10   180.00   0.0  0
 7ZB  CONST_55  H5    C12  C11  C10     0.00   0.0  0
 7ZB  CONST_56  H8    C17  C11  C10     0.00   0.0  0
 7ZB  CONST_57  H25   C33  C02  C03   180.00   0.0  0
 7ZB  CONST_58  H21   C30  C04  C03   180.00   0.0  0
 7ZB  CONST_59  H20   C28  N29  C06   180.00   0.0  0
 7ZB  CONST_60  H20   C28  C27  C08   180.00   0.0  0
 7ZB  CONST_61  H9    C19  N20  C09   180.00   0.0  0
 7ZB  CONST_62  H19   C27  C08  C09     0.00   0.0  0
 7ZB  CONST_63  H6    C13  C12  C11   180.00   0.0  0
 7ZB  CONST_64  H7    C16  C17  C11   180.00   0.0  0
 7ZB  CONST_65  H8    C17  C11  C12   180.00   0.0  0
 7ZB  CONST_66  H7    C16  C14  C13   180.00   0.0  0
 7ZB  CONST_67  H5    C12  C13  C14   180.00   0.0  0
 7ZB  CONST_68  H8    C17  C16  C14   180.00   0.0  0
 7ZB  CONST_69  H6    C13  C14  C16   180.00   0.0  0
 7ZB  CONST_70  H5    C12  C11  C17   180.00   0.0  0
 7ZB  CONST_71  H9    C19  N20  C21     0.00   0.0  0
 7ZB  CONST_72  H25   C33  C31  C30   180.00   0.0  0
 7ZB  CONST_73  H4    C03  C04  C30   180.00   0.0  0
 7ZB  CONST_74  H21   C30  C31  C33   180.00   0.0  0
 7ZB  CONST_75  H4    C03  C02  C33   180.00   0.0  0
 7ZB  CONST_76  H19   C27  C08  N07   180.00   0.0  0
 7ZB  CONST_77  H19   C27  C28  N29   180.00   0.0  0
 7ZB  Var_01    N24   C23  C22  C21   -28.98  30.0  1
 7ZB  Var_02    N24   C25  C26  C21   -25.01  30.0  1
 7ZB  Var_03    C25   N24  C23  C22   -32.03  30.0  1
 7ZB  Var_04    C26   C25  N24  C23    62.08  30.0  1
 7ZB  Var_05    C06   N05  C04  C03   -19.85  30.0  2
 7ZB  Var_06    N07   C06  N05  C04    -0.87  30.0  2
 7ZB  Var_07    N29   C06  N05  C04   179.40  30.0  2
 7ZB  Var_08    C30   C04  N05  C06   162.53  30.0  2
 7ZB  Var_09    H13   C23  C22  C21  -151.62  30.0  1
 7ZB  Var_10    H14   C23  C22  C21    92.03  30.0  1
 7ZB  Var_11    H15   C25  C26  C21  -148.04  30.0  1
 7ZB  Var_12    H16   C25  C26  C21    95.60  30.0  1
 7ZB  Var_13    H27   N24  C23  C22    89.88  30.0  1
 7ZB  Var_14    H15   C25  N24  C23  -174.54  30.0  1
 7ZB  Var_15    H16   C25  N24  C23   -59.61  30.0  1
 7ZB  Var_16    H13   C23  N24  C25    90.33  30.0  1
 7ZB  Var_17    H14   C23  N24  C25  -153.96  30.0  1
 7ZB  Var_18    H27   N24  C25  C26   -60.01  30.0  1
 7ZB  Var_19    H11   C22  C23  N24    91.61  30.0  1
 7ZB  Var_20    H12   C22  C23  N24  -150.21  30.0  1
 7ZB  Var_21    H17   C26  C25  N24    95.90  30.0  1
 7ZB  Var_22    H18   C26  C25  N24  -146.50  30.0  1
 7ZB  Var_23    H1    C01  C02  C03  -118.00  30.0  2
 7ZB  Var_24    H2    C01  C02  C03     2.44  30.0  2
 7ZB  Var_25    H3    C01  C02  C03   122.82  30.0  2
 7ZB  Var_26    H26   N05  C04  C03   164.85  30.0  2
 7ZB  Var_27    H22   C32  C31  C30   -97.20  30.0  2
 7ZB  Var_28    H23   C32  C31  C30    22.55  30.0  2
 7ZB  Var_29    H24   C32  C31  C30   143.56  30.0  2
 7ZB  Var_30    H26   N05  C04  C30   -12.77  30.0  2
 7ZB  Var_31    H22   C32  C31  C33    81.45  30.0  2
 7ZB  Var_32    H23   C32  C31  C33  -158.81  30.0  2
 7ZB  Var_33    H24   C32  C31  C33   -37.79  30.0  2
 7ZB  Var_34    H1    C01  C02  C33    61.29  30.0  2
 7ZB  Var_35    H2    C01  C02  C33  -178.27  30.0  2
 7ZB  Var_36    H3    C01  C02  C33   -57.89  30.0  2
 7ZB  Var_37    H26   N05  C06  N07   174.51  30.0  1
 7ZB  Var_38    H26   N05  C06  N29    -5.22  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
 7ZB  chir_01  C21  C22  C26  N20  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
 7ZB  plan-1  C10   0.020
 7ZB  plan-1  C08   0.020
 7ZB  plan-1  C09   0.020
 7ZB  plan-1  C11   0.020
 7ZB  plan-1  C19   0.020
 7ZB  plan-1  C21   0.020
 7ZB  plan-1  N18   0.020
 7ZB  plan-1  N20   0.020
 7ZB  plan-1  H9    0.020
 7ZB  plan-2  C06   0.020
 7ZB  plan-2  C08   0.020
 7ZB  plan-2  C09   0.020
 7ZB  plan-2  C27   0.020
 7ZB  plan-2  C28   0.020
 7ZB  plan-2  N07   0.020
 7ZB  plan-2  N29   0.020
 7ZB  plan-2  H19   0.020
 7ZB  plan-2  H20   0.020
 7ZB  plan-2  N05   0.020
 7ZB  plan-3  C10   0.020
 7ZB  plan-3  C11   0.020
 7ZB  plan-3  C12   0.020
 7ZB  plan-3  C13   0.020
 7ZB  plan-3  C14   0.020
 7ZB  plan-3  C16   0.020
 7ZB  plan-3  C17   0.020
 7ZB  plan-3  BR15  0.020
 7ZB  plan-3  H5    0.020
 7ZB  plan-3  H6    0.020
 7ZB  plan-3  H7    0.020
 7ZB  plan-3  H8    0.020
 7ZB  plan-4  C01   0.020
 7ZB  plan-4  C02   0.020
 7ZB  plan-4  C03   0.020
 7ZB  plan-4  C04   0.020
 7ZB  plan-4  C30   0.020
 7ZB  plan-4  C31   0.020
 7ZB  plan-4  C32   0.020
 7ZB  plan-4  C33   0.020
 7ZB  plan-4  H21   0.020
 7ZB  plan-4  H25   0.020
 7ZB  plan-4  N05   0.020
 7ZB  plan-4  H4    0.020

