# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 23:41:01 2022
#   Inital geometry file: a 155 line input string
#   Ligand name: 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@H]5CCN(CCN)C5)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
 7ZT  7ZT  "2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine"
  ligand  64  35  .  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_7ZT
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
 7ZT  C01  C  CH3   0  -0.721   5.5034  22.4662   0.1427
 7ZT  C02  C  CR6   0   0.113   5.8874  23.5836   1.0681
 7ZT  C03  C  CR16  0  -0.353   5.3025  24.8407   0.9522
 7ZT  C04  C  CR6   0   0.107   5.6705  25.9003   1.7791
 7ZT  C05  C  CH3   0  -0.728   4.9964  27.2359   1.6620
 7ZT  C06  C  CR16  0  -0.363   6.6546  25.6904   2.7390
 7ZT  C07  C  CR6   0   0.392   7.2307  24.4364   2.8615
 7ZT  C09  C  CR6   0   0.565   8.0157  24.2271   5.0719
 7ZT  C11  C  CR6   0   0.234   6.5607  24.1281   6.8001
 7ZT  C12  C  CR5   0   0.307   5.1933  24.0111   7.2889
 7ZT  C13  C  CR5   0   0.096   4.7129  23.4372   8.4533
 7ZT  C14  C  CR6   0   0.010   5.4196  22.6554   9.4720
 7ZT  C15  C  CR16  0  -0.285   5.1193  22.8388  10.8209
 7ZT  C16  C  CR16  0  -0.211   5.7506  22.0902  11.8029
 7ZT  C17  C  CR6   0  -0.233   6.6903  21.1400  11.4299
 7ZT  C19  C  CR16  0  -0.205   6.9980  20.9289  10.0933
 7ZT  C20  C  CR16  0  -0.302   6.3570  21.6842   9.1237
 7ZT  C22  C  CR15  0   0.098   3.0346  24.2954   7.4675
 7ZT  C24  C  CH1   0  -0.116   4.0081  25.2173   5.3717
 7ZT  C25  C  CH2   0  -0.303   2.9553  26.3214   5.3494
 7ZT  C28  C  CH2   0  -0.308  -0.6468  25.7963   4.3789
 7ZT  C30  C  CH2   0  -0.284   2.1901  24.8074   3.8034
 7ZT  C31  C  CH2   0  -0.475   3.5339  24.2428   4.2723
 7ZT  C32  C  CR16  0  -0.382   7.6275  24.2722   7.6851
 7ZT  C33  C  CR16  0  -0.018   8.8888  24.3434   7.1269
 7ZT  C35  C  CR16  0  -0.379   6.8589  23.3837   2.0471
 7ZT  I18  I  I     0   0.054   7.6531  19.9961  12.9079
 7ZT  N10  N  N     0  -0.469   6.7715  24.1013   5.4829
 7ZT  N21  N  N     0  -0.445   3.3725  23.6339   8.5471
 7ZT  N23  N  NR5   0  -0.467   4.0876  24.5514   6.6712
 7ZT  N26  N  NT    0  -0.429   1.7534  25.6480   4.9061
 7ZT  N29  N  NH2   0  -0.798  -1.0038  25.0287   5.5606
 7ZT  N34  N  N     0  -0.426   9.1016  24.3234   5.8167
 7ZT  O08  O  O2    0  -0.498   8.2644  24.2417   3.7555
 7ZT  H1   H  HCH3  0   0.250   6.2323  22.3631  -0.6635
 7ZT  H2   H  HCH3  0   0.245   5.4644  21.5103   0.6646
 7ZT  H3   H  HCH3  0   0.245   4.5314  22.6435  -0.3155
 7ZT  H4   H  HCR6  0   0.242   4.5404  25.0012   0.1974
 7ZT  H5   H  HCH3  0   0.253   4.1842  27.3219   2.3875
 7ZT  H6   H  HCH3  0   0.246   5.6898  28.0541   1.8550
 7ZT  H7   H  HCH3  0   0.246   4.5643  27.3807   0.6727
 7ZT  H8   H  HCR6  0   0.264   6.9702  26.5016   3.3853
 7ZT  H9   H  HCR6  0   0.260   4.3884  23.5817  11.1132
 7ZT  H10  H  HCR6  0   0.279   5.5046  22.2568  12.8428
 7ZT  H11  H  HCR6  0   0.280   7.7184  20.1792   9.7957
 7ZT  H12  H  HCR6  0   0.268   6.5832  21.4959   8.0820
 7ZT  H13  H  HCR5  0   0.294   2.0337  24.6044   7.2062
 7ZT  H14  H  HCH1  0   0.294   4.9897  25.6241   5.1548
 7ZT  H15  H  HCH2  0   0.237   3.2833  27.0930   4.6318
 7ZT  H16  H  HCH2  0   0.259   2.8164  26.8150   6.3134
 7ZT  H17  H  HCH2  0   0.195   0.8779  27.1648   3.7195
 7ZT  H18  H  HCH2  0   0.229   0.5297  27.2207   5.4496
 7ZT  H19  H  HCH2  0   0.227  -1.4259  26.5388   4.1905
 7ZT  H20  H  HCH2  0   0.198  -0.5758  25.1943   3.4616
 7ZT  H21  H  HCH2  0   0.202   2.3252  25.3980   2.8818
 7ZT  H22  H  HCH2  0   0.242   1.4626  24.0251   3.5841
 7ZT  H23  H  HCH2  0   0.255   3.4263  23.2371   4.6782
 7ZT  H24  H  HCH2  0   0.270   4.2519  24.1867   3.4572
 7ZT  H25  H  HCR6  0   0.287   7.4856  24.3390   8.7526
 7ZT  H26  H  HCR6  0   0.284   9.7649  24.4376   7.7582
 7ZT  H27  H  HCR6  0   0.259   7.3322  22.4158   2.1642
 7ZT  H29  H  HNH2  0   0.344  -1.8535  24.5085   5.3852
 7ZT  H30  H  HNH2  0   0.343  -0.2830  24.3396   5.7338
 7ZT  C27  C  CH2   0  -0.272   0.6579  26.5410   4.6028

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
 7ZT  C05  C04  single    1.501  0.020  1.501
 7ZT  C01  C02  single    1.501  0.020  1.501
 7ZT  C03  C04  aromatic  1.394  0.020  1.394
 7ZT  C03  C02  aromatic  1.391  0.020  1.391
 7ZT  C04  C06  aromatic  1.391  0.020  1.391
 7ZT  C02  C35  aromatic  1.394  0.020  1.394
 7ZT  C06  C07  aromatic  1.385  0.020  1.385
 7ZT  C35  C07  aromatic  1.382  0.020  1.382
 7ZT  C07  O08  single    1.381  0.020  1.381
 7ZT  C30  C31  single    1.531  0.020  1.531
 7ZT  C30  N26  single    1.454  0.020  1.454
 7ZT  O08  C09  single    1.340  0.020  1.340
 7ZT  C28  C27  single    1.519  0.020  1.519
 7ZT  C28  N29  single    1.454  0.020  1.454
 7ZT  C31  C24  single    1.544  0.020  1.544
 7ZT  C27  N26  single    1.446  0.020  1.446
 7ZT  N26  C25  single    1.447  0.020  1.447
 7ZT  C09  N10  aromatic  1.316  0.020  1.316
 7ZT  C09  N34  aromatic  1.320  0.020  1.320
 7ZT  C24  C25  single    1.526  0.020  1.526
 7ZT  C24  N23  single    1.462  0.020  1.462
 7ZT  N10  C11  aromatic  1.334  0.020  1.334
 7ZT  N34  C33  aromatic  1.327  0.020  1.327
 7ZT  N23  C22  aromatic  1.345  0.020  1.345
 7ZT  N23  C12  aromatic  1.377  0.020  1.377
 7ZT  C11  C12  single    1.457  0.020  1.457
 7ZT  C11  C32  aromatic  1.394  0.020  1.394
 7ZT  C22  N21  aromatic  1.310  0.020  1.310
 7ZT  C12  C13  aromatic  1.384  0.020  1.384
 7ZT  C33  C32  aromatic  1.381  0.020  1.381
 7ZT  N21  C13  aromatic  1.358  0.020  1.358
 7ZT  C13  C14  single    1.466  0.020  1.466
 7ZT  C20  C14  aromatic  1.394  0.020  1.394
 7ZT  C20  C19  aromatic  1.386  0.020  1.386
 7ZT  C14  C15  aromatic  1.394  0.020  1.394
 7ZT  C19  C17  aromatic  1.388  0.020  1.388
 7ZT  C15  C16  aromatic  1.387  0.020  1.387
 7ZT  C17  C16  aromatic  1.387  0.020  1.387
 7ZT  C17  I18  single    2.102  0.020  2.102
 7ZT  C01  H1   single    0.970  0.020  1.090
 7ZT  C01  H2   single    0.970  0.020  1.090
 7ZT  C01  H3   single    0.970  0.020  1.090
 7ZT  C03  H4   single    0.930  0.020  1.080
 7ZT  C05  H5   single    0.970  0.020  1.090
 7ZT  C05  H6   single    0.970  0.020  1.090
 7ZT  C05  H7   single    0.970  0.020  1.090
 7ZT  C06  H8   single    0.930  0.020  1.080
 7ZT  C15  H9   single    0.930  0.020  1.080
 7ZT  C16  H10  single    0.930  0.020  1.080
 7ZT  C19  H11  single    0.930  0.020  1.080
 7ZT  C20  H12  single    0.930  0.020  1.080
 7ZT  C22  H13  single    0.930  0.020  1.080
 7ZT  C24  H14  single    0.970  0.020  1.090
 7ZT  C25  H15  single    0.970  0.020  1.090
 7ZT  C25  H16  single    0.970  0.020  1.090
 7ZT  C27  H17  single    0.970  0.020  1.090
 7ZT  C27  H18  single    0.970  0.020  1.090
 7ZT  C28  H19  single    0.970  0.020  1.090
 7ZT  C28  H20  single    0.970  0.020  1.090
 7ZT  C30  H21  single    0.970  0.020  1.090
 7ZT  C30  H22  single    0.970  0.020  1.090
 7ZT  C31  H23  single    0.970  0.020  1.090
 7ZT  C31  H24  single    0.970  0.020  1.090
 7ZT  C32  H25  single    0.930  0.020  1.080
 7ZT  C33  H26  single    0.930  0.020  1.080
 7ZT  C35  H27  single    0.930  0.020  1.080
 7ZT  N29  H29  single    0.890  0.020  1.040
 7ZT  N29  H30  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
 7ZT  H3   C01  H2   108.20  3.000
 7ZT  H3   C01  H1   107.49  3.000
 7ZT  H2   C01  H1   107.14  3.000
 7ZT  H3   C01  C02  111.50  3.000
 7ZT  H2   C01  C02  111.52  3.000
 7ZT  H1   C01  C02  110.78  3.000
 7ZT  C35  C02  C03  118.76  3.000
 7ZT  C35  C02  C01  120.31  3.000
 7ZT  C03  C02  C01  120.92  3.000
 7ZT  H4   C03  C04  119.08  3.000
 7ZT  H4   C03  C02  119.15  3.000
 7ZT  C04  C03  C02  121.78  3.000
 7ZT  C06  C04  C05  120.40  3.000
 7ZT  C06  C04  C03  118.79  3.000
 7ZT  C05  C04  C03  120.79  3.000
 7ZT  H7   C05  H6   108.26  3.000
 7ZT  H7   C05  H5   107.33  3.000
 7ZT  H6   C05  H5   107.25  3.000
 7ZT  H7   C05  C04  111.55  3.000
 7ZT  H6   C05  C04  111.63  3.000
 7ZT  H5   C05  C04  110.62  3.000
 7ZT  H8   C06  C07  120.23  3.000
 7ZT  H8   C06  C04  120.30  3.000
 7ZT  C07  C06  C04  119.47  3.000
 7ZT  O08  C07  C35  118.40  3.000
 7ZT  O08  C07  C06  119.75  3.000
 7ZT  C35  C07  C06  121.70  3.000
 7ZT  O08  C09  N34  113.63  3.000
 7ZT  N34  C09  N10  127.46  3.000
 7ZT  O08  C09  N10  118.90  3.000
 7ZT  N10  C11  C32  120.53  3.000
 7ZT  C32  C11  C12  120.91  3.000
 7ZT  N10  C11  C12  118.55  3.000
 7ZT  N23  C12  C13  105.15  3.000
 7ZT  C13  C12  C11  129.89  3.000
 7ZT  N23  C12  C11  124.87  3.000
 7ZT  N21  C13  C14  120.34  3.000
 7ZT  C14  C13  C12  129.68  3.000
 7ZT  N21  C13  C12  109.91  3.000
 7ZT  C20  C14  C15  118.57  3.000
 7ZT  C15  C14  C13  119.90  3.000
 7ZT  C20  C14  C13  121.48  3.000
 7ZT  H9   C15  C16  119.12  3.000
 7ZT  H9   C15  C14  119.81  3.000
 7ZT  C16  C15  C14  121.07  3.000
 7ZT  H10  C16  C17  121.20  3.000
 7ZT  H10  C16  C15  119.61  3.000
 7ZT  C17  C16  C15  119.19  3.000
 7ZT  I18  C17  C19  119.52  3.000
 7ZT  I18  C17  C16  119.59  3.000
 7ZT  C19  C17  C16  120.88  3.000
 7ZT  H11  C19  C20  119.55  3.000
 7ZT  H11  C19  C17  121.22  3.000
 7ZT  C20  C19  C17  119.23  3.000
 7ZT  H12  C20  C19  118.80  3.000
 7ZT  H12  C20  C14  120.14  3.000
 7ZT  C19  C20  C14  121.05  3.000
 7ZT  H13  C22  N23  121.88  3.000
 7ZT  H13  C22  N21  125.66  3.000
 7ZT  N23  C22  N21  112.46  3.000
 7ZT  H14  C24  N23  107.42  3.000
 7ZT  H14  C24  C31  111.86  3.000
 7ZT  N23  C24  C31  111.23  3.000
 7ZT  H14  C24  C25  110.50  3.000
 7ZT  N23  C24  C25  112.33  3.000
 7ZT  C31  C24  C25  103.56  3.000
 7ZT  H16  C25  H15  107.20  3.000
 7ZT  H16  C25  N26  112.03  3.000
 7ZT  H15  C25  N26  111.90  3.000
 7ZT  H16  C25  C24  113.70  3.000
 7ZT  H15  C25  C24  108.08  3.000
 7ZT  N26  C25  C24  103.94  3.000
 7ZT  H20  C28  H19  105.92  3.000
 7ZT  H20  C28  N29  113.89  3.000
 7ZT  H19  C28  N29  108.90  3.000
 7ZT  H20  C28  C27  109.63  3.000
 7ZT  H19  C28  C27  107.74  3.000
 7ZT  N29  C28  C27  110.49  3.000
 7ZT  H22  C30  H21  107.32  3.000
 7ZT  H22  C30  N26  111.52  3.000
 7ZT  H21  C30  N26  111.16  3.000
 7ZT  H22  C30  C31  112.49  3.000
 7ZT  H21  C30  C31  110.23  3.000
 7ZT  N26  C30  C31  104.16  3.000
 7ZT  H24  C31  H23  107.25  3.000
 7ZT  H24  C31  C30  111.65  3.000
 7ZT  H23  C31  C30  111.57  3.000
 7ZT  H24  C31  C24  111.31  3.000
 7ZT  H23  C31  C24  110.34  3.000
 7ZT  C30  C31  C24  104.77  3.000
 7ZT  H25  C32  C33  121.11  3.000
 7ZT  H25  C32  C11  122.28  3.000
 7ZT  C33  C32  C11  116.60  3.000
 7ZT  H26  C33  N34  116.53  3.000
 7ZT  H26  C33  C32  120.48  3.000
 7ZT  N34  C33  C32  122.98  3.000
 7ZT  H27  C35  C07  119.95  3.000
 7ZT  H27  C35  C02  120.56  3.000
 7ZT  C07  C35  C02  119.49  3.000
 7ZT  C11  N10  C09  117.11  3.000
 7ZT  C22  N21  C13  105.71  3.000
 7ZT  C24  N23  C22  124.77  3.000
 7ZT  C22  N23  C12  106.76  3.000
 7ZT  C24  N23  C12  128.38  3.000
 7ZT  C30  N26  C27  115.20  3.000
 7ZT  C27  N26  C25  113.97  3.000
 7ZT  C30  N26  C25  104.59  3.000
 7ZT  H30  N29  H29  106.12  3.000
 7ZT  H30  N29  C28  108.89  3.000
 7ZT  H29  N29  C28  109.68  3.000
 7ZT  C33  N34  C09  115.22  3.000
 7ZT  C09  O08  C07  119.92  3.000
 7ZT  H18  C27  H17  106.98  3.000
 7ZT  H18  C27  N26  108.08  3.000
 7ZT  H17  C27  N26  111.48  3.000
 7ZT  H18  C27  C28  108.56  3.000
 7ZT  H17  C27  C28  109.29  3.000
 7ZT  N26  C27  C28  112.27  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
 7ZT  CONST_01  C06  C04  C03  C02     0.00   0.0  0
 7ZT  CONST_02  C06  C07  C35  C02     0.00   0.0  0
 7ZT  CONST_03  C07  C06  C04  C03     0.00   0.0  0
 7ZT  CONST_04  C07  C35  C02  C03     0.00   0.0  0
 7ZT  CONST_05  C35  C02  C03  C04     0.00   0.0  0
 7ZT  CONST_06  C35  C07  C06  C04     0.00   0.0  0
 7ZT  CONST_07  C12  C11  N10  C09   180.00   0.0  0
 7ZT  CONST_08  C32  C11  N10  C09     0.00   0.0  0
 7ZT  CONST_09  C32  C33  N34  C09     0.00   0.0  0
 7ZT  CONST_10  N34  C09  N10  C11     0.00   0.0  0
 7ZT  CONST_11  C22  N23  C12  C11   180.00   0.0  0
 7ZT  CONST_12  N21  C13  C12  C11   180.00   0.0  0
 7ZT  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 7ZT  CONST_14  N34  C33  C32  C11     0.00   0.0  0
 7ZT  CONST_15  N21  C22  N23  C12     0.00   0.0  0
 7ZT  CONST_16  C33  C32  C11  C12   180.00   0.0  0
 7ZT  CONST_17  C22  N21  C13  C12     0.00   0.0  0
 7ZT  CONST_20  C22  N23  C12  C13     0.00   0.0  0
 7ZT  CONST_23  N23  C22  N21  C13     0.00   0.0  0
 7ZT  CONST_24  C19  C20  C14  C13   180.00   0.0  0
 7ZT  CONST_25  C16  C15  C14  C13   180.00   0.0  0
 7ZT  CONST_26  N23  C12  C13  C14   180.00   0.0  0
 7ZT  CONST_27  C22  N21  C13  C14   180.00   0.0  0
 7ZT  CONST_28  C17  C19  C20  C14     0.00   0.0  0
 7ZT  CONST_29  C17  C16  C15  C14     0.00   0.0  0
 7ZT  CONST_31  C19  C20  C14  C15     0.00   0.0  0
 7ZT  CONST_32  C19  C17  C16  C15     0.00   0.0  0
 7ZT  CONST_33  C20  C14  C15  C16     0.00   0.0  0
 7ZT  CONST_34  C20  C19  C17  C16     0.00   0.0  0
 7ZT  CONST_37  N10  C09  N34  C33     0.00   0.0  0
 7ZT  CONST_38  N10  C11  C32  C33     0.00   0.0  0
 7ZT  CONST_40  N23  C12  C13  N21     0.00   0.0  0
 7ZT  CONST_41  C24  N23  C12  C11     0.00   0.0  0
 7ZT  CONST_42  C24  N23  C12  C13   180.00   0.0  0
 7ZT  CONST_43  N21  C22  N23  C24   180.00   0.0  0
 7ZT  CONST_44  C04  C03  C02  C01   180.00   0.0  0
 7ZT  CONST_45  C07  C35  C02  C01   180.00   0.0  0
 7ZT  CONST_46  C05  C04  C03  C02   180.00   0.0  0
 7ZT  CONST_47  O08  C07  C35  C02   180.00   0.0  0
 7ZT  CONST_48  O08  C07  C06  C04   180.00   0.0  0
 7ZT  CONST_49  C07  C06  C04  C05   180.00   0.0  0
 7ZT  CONST_50  O08  C09  N10  C11   180.00   0.0  0
 7ZT  CONST_51  I18  C17  C16  C15   180.00   0.0  0
 7ZT  CONST_52  I18  C17  C19  C20   180.00   0.0  0
 7ZT  CONST_53  O08  C09  N34  C33   180.00   0.0  0
 7ZT  CONST_54  H8   C06  C04  C03   180.00   0.0  0
 7ZT  CONST_55  H27  C35  C02  C03   180.00   0.0  0
 7ZT  CONST_56  H4   C03  C04  C06   180.00   0.0  0
 7ZT  CONST_57  H27  C35  C07  C06   180.00   0.0  0
 7ZT  CONST_58  H26  C33  N34  C09   180.00   0.0  0
 7ZT  CONST_59  H26  C33  C32  C11   180.00   0.0  0
 7ZT  CONST_60  H13  C22  N23  C12   180.00   0.0  0
 7ZT  CONST_61  H25  C32  C11  C12     0.00   0.0  0
 7ZT  CONST_62  H13  C22  N21  C13   180.00   0.0  0
 7ZT  CONST_63  H12  C20  C14  C13     0.00   0.0  0
 7ZT  CONST_64  H9   C15  C14  C13     0.00   0.0  0
 7ZT  CONST_65  H11  C19  C20  C14   180.00   0.0  0
 7ZT  CONST_66  H10  C16  C15  C14   180.00   0.0  0
 7ZT  CONST_67  H12  C20  C14  C15   180.00   0.0  0
 7ZT  CONST_68  H11  C19  C17  C16   180.00   0.0  0
 7ZT  CONST_69  H12  C20  C19  C17   180.00   0.0  0
 7ZT  CONST_70  H9   C15  C16  C17   180.00   0.0  0
 7ZT  CONST_71  H10  C16  C17  C19   180.00   0.0  0
 7ZT  CONST_72  H9   C15  C14  C20   180.00   0.0  0
 7ZT  CONST_73  H13  C22  N23  C24     0.00   0.0  0
 7ZT  CONST_74  H4   C03  C02  C35   180.00   0.0  0
 7ZT  CONST_75  H8   C06  C07  C35   180.00   0.0  0
 7ZT  CONST_76  H25  C32  C11  N10   180.00   0.0  0
 7ZT  CONST_77  H25  C32  C33  N34   180.00   0.0  0
 7ZT  Var_01    N26  C30  C31  C24   -21.01  30.0  1
 7ZT  Var_02    C30  N26  C25  C24   -44.03  30.0  1
 7ZT  Var_03    C31  C30  N26  C25    40.58  30.0  1
 7ZT  Var_04    C09  O08  C07  C06    72.36  30.0  2
 7ZT  Var_05    N10  C09  O08  C07    14.92  30.0  2
 7ZT  Var_06    N34  C09  O08  C07  -166.16  30.0  2
 7ZT  Var_07    C35  C07  O08  C09  -111.83  30.0  2
 7ZT  Var_08    C27  N26  C25  C24  -170.69  30.0  1
 7ZT  Var_09    C31  C30  N26  C27   166.47  30.0  1
 7ZT  Var_10    H21  C30  C31  C24    98.32  30.0  1
 7ZT  Var_11    H22  C30  C31  C24  -141.94  30.0  1
 7ZT  Var_12    H21  C30  N26  C25   -78.12  30.0  1
 7ZT  Var_13    H22  C30  N26  C25   162.15  30.0  1
 7ZT  Var_14    H15  C25  N26  C30    72.36  30.0  1
 7ZT  Var_15    H16  C25  N26  C30  -167.20  30.0  1
 7ZT  Var_16    H23  C31  C30  N26    98.39  30.0  1
 7ZT  Var_17    H24  C31  C30  N26  -141.61  30.0  1
 7ZT  Var_18    C28  C27  N26  C25  -169.98  30.0  2
 7ZT  Var_19    C30  N26  C27  C28    69.11  30.0  3
 7ZT  Var_20    H5   C05  C04  C03    95.52  30.0  2
 7ZT  Var_21    H6   C05  C04  C03  -145.15  30.0  2
 7ZT  Var_22    H7   C05  C04  C03   -23.88  30.0  2
 7ZT  Var_23    H1   C01  C02  C03    98.76  30.0  2
 7ZT  Var_24    H2   C01  C02  C03  -142.00  30.0  2
 7ZT  Var_25    H3   C01  C02  C03   -20.92  30.0  2
 7ZT  Var_26    H5   C05  C04  C06   -82.98  30.0  2
 7ZT  Var_27    H6   C05  C04  C06    36.35  30.0  2
 7ZT  Var_28    H7   C05  C04  C06   157.62  30.0  2
 7ZT  Var_29    H17  C27  N26  C25    67.01  30.0  2
 7ZT  Var_30    H18  C27  N26  C25   -50.28  30.0  2
 7ZT  Var_31    H21  C30  N26  C27    47.78  30.0  1
 7ZT  Var_32    H22  C30  N26  C27   -71.95  30.0  1
 7ZT  Var_33    H15  C25  N26  C27   -54.31  30.0  1
 7ZT  Var_34    H16  C25  N26  C27    66.13  30.0  1
 7ZT  Var_35    H17  C27  N26  C30   -53.90  30.0  2
 7ZT  Var_36    H18  C27  N26  C30  -171.19  30.0  2
 7ZT  Var_37    H1   C01  C02  C35   -80.05  30.0  2
 7ZT  Var_38    H2   C01  C02  C35    39.19  30.0  2
 7ZT  Var_39    H3   C01  C02  C35   160.27  30.0  2
 7ZT  Var_40    N29  C28  C27  N26    59.24  30.0  2
 7ZT  Var_41    H19  C28  C27  N26   178.09  30.0  2
 7ZT  Var_42    H20  C28  C27  N26   -67.08  30.0  2
 7ZT  Var_43    H29  N29  C28  C27  -177.71  30.0  3
 7ZT  Var_44    H30  N29  C28  C27   -61.98  30.0  3
 7ZT  Var_45    H17  C27  C28  N29  -176.53  30.0  3
 7ZT  Var_46    H18  C27  C28  N29   -60.18  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
 7ZT  chir_01  C24  C31  C25  N23  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
 7ZT  plan-1  C11  0.020
 7ZT  plan-1  C12  0.020
 7ZT  plan-1  C13  0.020
 7ZT  plan-1  C14  0.020
 7ZT  plan-1  C22  0.020
 7ZT  plan-1  C24  0.020
 7ZT  plan-1  N21  0.020
 7ZT  plan-1  N23  0.020
 7ZT  plan-1  H13  0.020
 7ZT  plan-2  C01  0.020
 7ZT  plan-2  C02  0.020
 7ZT  plan-2  C03  0.020
 7ZT  plan-2  C04  0.020
 7ZT  plan-2  C05  0.020
 7ZT  plan-2  C06  0.020
 7ZT  plan-2  C07  0.020
 7ZT  plan-2  C35  0.020
 7ZT  plan-2  O08  0.020
 7ZT  plan-2  H4   0.020
 7ZT  plan-2  H8   0.020
 7ZT  plan-2  H27  0.020
 7ZT  plan-3  C09  0.020
 7ZT  plan-3  C11  0.020
 7ZT  plan-3  C12  0.020
 7ZT  plan-3  C32  0.020
 7ZT  plan-3  C33  0.020
 7ZT  plan-3  N10  0.020
 7ZT  plan-3  N34  0.020
 7ZT  plan-3  O08  0.020
 7ZT  plan-3  H25  0.020
 7ZT  plan-3  H26  0.020
 7ZT  plan-4  C13  0.020
 7ZT  plan-4  C14  0.020
 7ZT  plan-4  C15  0.020
 7ZT  plan-4  C16  0.020
 7ZT  plan-4  C17  0.020
 7ZT  plan-4  C19  0.020
 7ZT  plan-4  C20  0.020
 7ZT  plan-4  I18  0.020
 7ZT  plan-4  H9   0.020
 7ZT  plan-4  H10  0.020
 7ZT  plan-4  H11  0.020
 7ZT  plan-4  H12  0.020

