# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 07:34:40 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1O\C=C\c2ccccc2)[C@H]3NN(C4CCCCCC4)C(=O)C3(C)C
#
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
 R5Z  R5Z  "1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one"
  ligand  66  32  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R5Z
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
 R5Z  C1   C  CH3   0  -0.436  -15.7226  116.3486  301.7880
 R5Z  O2   O  O     0  -0.482  -15.9758  112.5169  310.7171
 R5Z  C3   C  CR16  0  -0.371  -15.9464  116.0606  304.5814
 R5Z  C5   C  CR6   0   0.121  -16.7428  114.7579  306.4547
 R5Z  C6   C  CH1   0  -0.097  -16.8664  114.5333  307.9340
 R5Z  C7   C  CH1   0  -0.051  -18.8670  112.3283  310.0286
 R5Z  C8   C  CH2   0  -0.463  -18.7335  110.9362  309.3944
 R5Z  C9   C  CH2   0  -0.437  -20.0554  110.2214  309.1124
 R5Z  C10  C  CH2   0  -0.445  -21.1453  110.3483  310.1797
 R5Z  C11  C  CH2   0  -0.434  -20.6622  110.3605  311.6300
 R5Z  C12  C  CH2   0  -0.435  -20.2259  111.7417  312.1172
 R5Z  C14  C  C     0   0.589  -16.4929  113.0918  309.7731
 R5Z  C15  C  CT    0  -0.252  -15.7444  113.7148  308.6019
 R5Z  C17  C  CH3   0  -0.644  -14.5721  114.5752  309.0400
 R5Z  C18  C  CR16  0  -0.405  -17.2573  113.8285  305.5515
 R5Z  C19  C  CR6   0   0.316  -17.1372  114.0172  304.1894
 R5Z  C16  C  CH3   0  -0.655  -15.2533  112.5501  307.7361
 R5Z  C13  C  CH2   0  -0.436  -18.9141  112.2816  311.5562
 R5Z  N1   N  NH1   0  -0.471  -18.0673  113.7630  308.2577
 R5Z  C4   C  CR16  0  -0.318  -16.0923  115.8721  305.9541
 R5Z  C2   C  CR6   0   0.298  -16.4686  115.1428  303.6808
 R5Z  O1   O  O2    0  -0.459  -16.3974  115.2377  302.3425
 R5Z  C20  C  C1    0   0.030  -18.6227  112.3026  303.6948
 R5Z  C21  C  C1    0  -0.365  -18.6717  111.0278  303.3173
 R5Z  C22  C  CR6   0   0.122  -19.7235  110.0948  303.7296
 R5Z  C23  C  CR16  0  -0.323  -20.4636  110.2729  304.9033
 R5Z  C24  C  CR16  0  -0.237  -21.4443  109.3652  305.2684
 R5Z  C25  C  CR16  0  -0.267  -21.7006  108.2501  304.4792
 R5Z  C26  C  CR16  0  -0.239  -20.9593  108.0499  303.3228
 R5Z  C27  C  CR16  0  -0.308  -19.9799  108.9614  302.9545
 R5Z  N2   N  NT    0  -0.356  -17.8153  113.2232  309.5447
 R5Z  H1   H  HCH3  0   0.259  -15.7716  116.2319  300.7083
 R5Z  H2   H  HCH3  0   0.228  -16.1982  117.2940  302.0622
 R5Z  H3   H  HCH3  0   0.229  -14.6731  116.3818  302.0923
 R5Z  H4   H  HCR6  0   0.283  -15.4331  116.9458  304.2310
 R5Z  H5   H  HCH1  0   0.255  -16.8908  115.5114  308.4357
 R5Z  H6   H  HCH1  0   0.245  -19.7978  112.7940  309.6863
 R5Z  H7   H  HCH2  0   0.247  -18.1970  111.0233  308.4462
 R5Z  H8   H  HCH2  0   0.227  -18.1055  110.3202  310.0433
 R5Z  H9   H  HCH2  0   0.223  -19.8303  109.1640  308.9522
 R5Z  H10  H  HCH2  0   0.230  -20.4623  110.5846  308.1640
 R5Z  H11  H  HCH2  0   0.215  -21.7255  111.2607  310.0081
 R5Z  H12  H  HCH2  0   0.231  -21.8511  109.5266  310.0363
 R5Z  H13  H  HCH2  0   0.228  -21.4838  110.0293  312.2702
 R5Z  H14  H  HCH2  0   0.216  -19.8589  109.6301  311.7765
 R5Z  H15  H  HCH2  0   0.229  -20.1290  111.7193  313.2057
 R5Z  H16  H  HCH2  0   0.213  -21.0318  112.4520  311.9019
 R5Z  H17  H  HCH3  0   0.238  -13.8253  113.9774  309.5627
 R5Z  H18  H  HCH3  0   0.239  -14.0863  115.0229  308.1714
 R5Z  H19  H  HCH3  0   0.235  -14.8868  115.3830  309.7021
 R5Z  H20  H  HCR6  0   0.281  -17.7568  112.9483  305.9343
 R5Z  H21  H  HCH3  0   0.245  -14.5469  111.9374  308.2969
 R5Z  H22  H  HCH3  0   0.243  -16.0683  111.9053  307.4042
 R5Z  H23  H  HCH3  0   0.245  -14.7407  112.9246  306.8496
 R5Z  H24  H  HCH2  0   0.228  -18.0863  111.6767  311.9286
 R5Z  H25  H  HCH2  0   0.231  -18.7649  113.2918  311.9457
 R5Z  H26  H  HNH1  0   0.377  -18.8517  114.4005  308.3551
 R5Z  H27  H  HCR6  0   0.251  -15.6918  116.6174  306.6307
 R5Z  H28  H  H     0   0.273  -19.3813  112.7647  304.3214
 R5Z  H29  H  H     0   0.264  -17.8993  110.6421  302.6596
 R5Z  H30  H  HCR6  0   0.251  -20.2601  111.1128  305.5569
 R5Z  H31  H  HCR6  0   0.255  -22.0004  109.5218  306.1840
 R5Z  H32  H  HCR6  0   0.254  -22.4623  107.5387  304.7705
 R5Z  H33  H  HCR6  0   0.254  -21.1414  107.1807  302.7039
 R5Z  H34  H  HCR6  0   0.252  -19.4062  108.7951  302.0502
 R5Z  O3   O  O2    0  -0.463  -17.6281  113.1310  303.2768

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
 R5Z  C1   O1   single    1.413  0.020  1.413
 R5Z  O1   C2   single    1.344  0.020  1.344
 R5Z  O3   C20  single    1.360  0.020  1.360
 R5Z  O3   C19  single    1.364  0.020  1.364
 R5Z  C20  C21  double    1.330  0.020  1.330
 R5Z  C2   C19  aromatic  1.404  0.020  1.404
 R5Z  C2   C3   aromatic  1.388  0.020  1.388
 R5Z  C27  C26  aromatic  1.388  0.020  1.388
 R5Z  C27  C22  aromatic  1.397  0.020  1.397
 R5Z  C19  C18  aromatic  1.380  0.020  1.380
 R5Z  C21  C22  single    1.465  0.020  1.465
 R5Z  C26  C25  aromatic  1.388  0.020  1.388
 R5Z  C3   C4   aromatic  1.393  0.020  1.393
 R5Z  C22  C23  aromatic  1.399  0.020  1.399
 R5Z  C18  C5   aromatic  1.394  0.020  1.394
 R5Z  C25  C24  aromatic  1.390  0.020  1.390
 R5Z  C4   C5   aromatic  1.384  0.020  1.384
 R5Z  C23  C24  aromatic  1.385  0.020  1.385
 R5Z  C5   C6   single    1.501  0.020  1.501
 R5Z  C6   N1   single    1.463  0.020  1.463
 R5Z  C6   C15  single    1.541  0.020  1.541
 R5Z  N1   N2   single    1.418  0.020  1.418
 R5Z  C15  C16  single    1.532  0.020  1.532
 R5Z  C15  C17  single    1.519  0.020  1.519
 R5Z  C15  C14  single    1.523  0.020  1.523
 R5Z  N2   C7   single    1.463  0.020  1.463
 R5Z  N2   C14  single    1.348  0.020  1.348
 R5Z  C7   C8   single    1.536  0.020  1.536
 R5Z  C7   C13  single    1.529  0.020  1.529
 R5Z  C10  C9   single    1.531  0.020  1.531
 R5Z  C10  C11  single    1.529  0.020  1.529
 R5Z  C9   C8   single    1.529  0.020  1.529
 R5Z  C14  O2   double    1.220  0.020  1.220
 R5Z  C12  C13  single    1.525  0.020  1.525
 R5Z  C12  C11  single    1.528  0.020  1.528
 R5Z  C1   H1   single    0.970  0.020  1.090
 R5Z  C1   H2   single    0.970  0.020  1.090
 R5Z  C1   H3   single    0.970  0.020  1.090
 R5Z  C3   H4   single    0.930  0.020  1.080
 R5Z  C6   H5   single    0.970  0.020  1.090
 R5Z  C7   H6   single    0.970  0.020  1.090
 R5Z  C8   H7   single    0.970  0.020  1.090
 R5Z  C8   H8   single    0.970  0.020  1.090
 R5Z  C9   H9   single    0.970  0.020  1.090
 R5Z  C9   H10  single    0.970  0.020  1.090
 R5Z  C10  H11  single    0.970  0.020  1.090
 R5Z  C10  H12  single    0.970  0.020  1.090
 R5Z  C11  H13  single    0.970  0.020  1.090
 R5Z  C11  H14  single    0.970  0.020  1.090
 R5Z  C12  H15  single    0.970  0.020  1.090
 R5Z  C12  H16  single    0.970  0.020  1.090
 R5Z  C17  H17  single    0.970  0.020  1.090
 R5Z  C17  H18  single    0.970  0.020  1.090
 R5Z  C17  H19  single    0.970  0.020  1.090
 R5Z  C18  H20  single    0.930  0.020  1.080
 R5Z  C16  H21  single    0.970  0.020  1.090
 R5Z  C16  H22  single    0.970  0.020  1.090
 R5Z  C16  H23  single    0.970  0.020  1.090
 R5Z  C13  H24  single    0.970  0.020  1.090
 R5Z  C13  H25  single    0.970  0.020  1.090
 R5Z  N1   H26  single    0.890  0.020  1.040
 R5Z  C4   H27  single    0.930  0.020  1.080
 R5Z  C20  H28  single    0.930  0.020  1.080
 R5Z  C21  H29  single    0.930  0.020  1.080
 R5Z  C23  H30  single    0.930  0.020  1.080
 R5Z  C24  H31  single    0.930  0.020  1.080
 R5Z  C25  H32  single    0.930  0.020  1.080
 R5Z  C26  H33  single    0.930  0.020  1.080
 R5Z  C27  H34  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
 R5Z  H3   C1   H2   108.75  3.000
 R5Z  H3   C1   H1   108.85  3.000
 R5Z  H2   C1   H1   108.80  3.000
 R5Z  H3   C1   O1   111.91  3.000
 R5Z  H2   C1   O1   111.94  3.000
 R5Z  H1   C1   O1   106.49  3.000
 R5Z  H4   C3   C2   120.64  3.000
 R5Z  H4   C3   C4   118.67  3.000
 R5Z  C2   C3   C4   120.69  3.000
 R5Z  C4   C5   C18  118.41  3.000
 R5Z  C4   C5   C6   121.03  3.000
 R5Z  C18  C5   C6   120.54  3.000
 R5Z  H5   C6   N1   110.44  3.000
 R5Z  H5   C6   C15  106.91  3.000
 R5Z  N1   C6   C15  102.83  3.000
 R5Z  H5   C6   C5   108.56  3.000
 R5Z  C15  C6   C5   116.52  3.000
 R5Z  N1   C6   C5   111.37  3.000
 R5Z  H6   C7   N2   104.32  3.000
 R5Z  H6   C7   C13  107.39  3.000
 R5Z  N2   C7   C13  111.79  3.000
 R5Z  H6   C7   C8   109.27  3.000
 R5Z  C13  C7   C8   112.81  3.000
 R5Z  N2   C7   C8   110.82  3.000
 R5Z  H8   C8   H7   106.13  3.000
 R5Z  H8   C8   C9   110.05  3.000
 R5Z  H7   C8   C9   107.56  3.000
 R5Z  H8   C8   C7   108.40  3.000
 R5Z  H7   C8   C7   109.19  3.000
 R5Z  C9   C8   C7   115.14  3.000
 R5Z  H10  C9   H9   105.71  3.000
 R5Z  H10  C9   C10  108.19  3.000
 R5Z  H9   C9   C10  109.21  3.000
 R5Z  H10  C9   C8   109.04  3.000
 R5Z  H9   C9   C8   107.53  3.000
 R5Z  C10  C9   C8   116.63  3.000
 R5Z  H12  C10  H11  105.30  3.000
 R5Z  H12  C10  C11  109.55  3.000
 R5Z  H11  C10  C11  108.03  3.000
 R5Z  H12  C10  C9   107.82  3.000
 R5Z  H11  C10  C9   109.70  3.000
 R5Z  C11  C10  C9   115.92  3.000
 R5Z  H14  C11  H13  105.72  3.000
 R5Z  H14  C11  C12  110.53  3.000
 R5Z  H13  C11  C12  107.56  3.000
 R5Z  H14  C11  C10  110.69  3.000
 R5Z  H13  C11  C10  108.40  3.000
 R5Z  C12  C11  C10  113.57  3.000
 R5Z  H16  C12  H15  105.91  3.000
 R5Z  H16  C12  C13  109.32  3.000
 R5Z  H15  C12  C13  107.30  3.000
 R5Z  H16  C12  C11  108.26  3.000
 R5Z  H15  C12  C11  108.92  3.000
 R5Z  C13  C12  C11  116.62  3.000
 R5Z  N2   C14  C15  108.17  3.000
 R5Z  N2   C14  O2   126.34  3.000
 R5Z  C15  C14  O2   125.40  3.000
 R5Z  C16  C15  C17  110.26  3.000
 R5Z  C17  C15  C14  112.91  3.000
 R5Z  C16  C15  C14  106.32  3.000
 R5Z  C14  C15  C6   101.11  3.000
 R5Z  C17  C15  C6   112.71  3.000
 R5Z  C16  C15  C6   113.09  3.000
 R5Z  H19  C17  H18  107.93  3.000
 R5Z  H19  C17  H17  108.22  3.000
 R5Z  H18  C17  H17  107.56  3.000
 R5Z  H19  C17  C15  111.83  3.000
 R5Z  H18  C17  C15  110.27  3.000
 R5Z  H17  C17  C15  110.88  3.000
 R5Z  H20  C18  C19  120.03  3.000
 R5Z  H20  C18  C5   118.90  3.000
 R5Z  C19  C18  C5   121.06  3.000
 R5Z  O3   C19  C2   116.74  3.000
 R5Z  C2   C19  C18  120.55  3.000
 R5Z  O3   C19  C18  122.70  3.000
 R5Z  H23  C16  H22  107.87  3.000
 R5Z  H23  C16  H21  107.85  3.000
 R5Z  H22  C16  H21  107.96  3.000
 R5Z  H23  C16  C15  110.43  3.000
 R5Z  H22  C16  C15  112.44  3.000
 R5Z  H21  C16  C15  110.13  3.000
 R5Z  H25  C13  H24  106.69  3.000
 R5Z  H25  C13  C12  108.26  3.000
 R5Z  H24  C13  C12  109.32  3.000
 R5Z  H25  C13  C7   108.88  3.000
 R5Z  H24  C13  C7   109.55  3.000
 R5Z  C12  C13  C7   113.88  3.000
 R5Z  H26  N1   N2   106.81  3.000
 R5Z  H26  N1   C6   108.95  3.000
 R5Z  N2   N1   C6   104.79  3.000
 R5Z  H27  C4   C5   120.12  3.000
 R5Z  H27  C4   C3   118.91  3.000
 R5Z  C5   C4   C3   120.97  3.000
 R5Z  O1   C2   C19  116.27  3.000
 R5Z  C19  C2   C3   118.30  3.000
 R5Z  O1   C2   C3   125.43  3.000
 R5Z  C2   O1   C1   118.15  3.000
 R5Z  H28  C20  O3   115.37  3.000
 R5Z  H28  C20  C21  123.04  3.000
 R5Z  O3   C20  C21  121.55  3.000
 R5Z  H29  C21  C22  117.07  3.000
 R5Z  H29  C21  C20  119.10  3.000
 R5Z  C22  C21  C20  123.83  3.000
 R5Z  C27  C22  C23  118.14  3.000
 R5Z  C23  C22  C21  122.33  3.000
 R5Z  C27  C22  C21  119.49  3.000
 R5Z  H30  C23  C24  118.81  3.000
 R5Z  H30  C23  C22  120.36  3.000
 R5Z  C24  C23  C22  120.82  3.000
 R5Z  H31  C24  C25  120.10  3.000
 R5Z  H31  C24  C23  119.46  3.000
 R5Z  C25  C24  C23  120.44  3.000
 R5Z  H32  C25  C26  120.35  3.000
 R5Z  H32  C25  C24  120.29  3.000
 R5Z  C26  C25  C24  119.35  3.000
 R5Z  H33  C26  C27  119.63  3.000
 R5Z  H33  C26  C25  120.15  3.000
 R5Z  C27  C26  C25  120.22  3.000
 R5Z  H34  C27  C26  119.62  3.000
 R5Z  H34  C27  C22  119.36  3.000
 R5Z  C26  C27  C22  121.02  3.000
 R5Z  N1   N2   C14  111.42  3.000
 R5Z  C14  N2   C7   126.10  3.000
 R5Z  N1   N2   C7   113.90  3.000
 R5Z  C20  O3   C19  116.96  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
 R5Z  CONST_01  C18  C19  C2   C3      0.00   0.0  0
 R5Z  CONST_02  C18  C5   C4   C3      0.00   0.0  0
 R5Z  CONST_03  C2   C19  C18  C5      0.00   0.0  0
 R5Z  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 R5Z  CONST_05  C4   C3   C2   C19     0.00   0.0  0
 R5Z  CONST_06  C4   C5   C18  C19     0.00   0.0  0
 R5Z  CONST_07  C25  C26  C27  C22     0.00   0.0  0
 R5Z  CONST_08  C25  C24  C23  C22     0.00   0.0  0
 R5Z  CONST_09  C26  C27  C22  C23     0.00   0.0  0
 R5Z  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 R5Z  CONST_11  C27  C26  C25  C24     0.00   0.0  0
 R5Z  CONST_12  C27  C22  C23  C24     0.00   0.0  0
 R5Z  CONST_13  C6   C5   C4   C3    180.00   0.0  0
 R5Z  CONST_14  C19  C18  C5   C6    180.00   0.0  0
 R5Z  CONST_16  N1   N2   C14  C15     0.00   0.0  0
 R5Z  CONST_17  O3   C19  C2   C3    180.00   0.0  0
 R5Z  CONST_18  O3   C19  C18  C5    180.00   0.0  0
 R5Z  CONST_19  O1   C2   C19  C18   180.00   0.0  0
 R5Z  CONST_20  O1   C2   C3   C4    180.00   0.0  0
 R5Z  CONST_21  C26  C27  C22  C21   180.00   0.0  0
 R5Z  CONST_22  C24  C23  C22  C21   180.00   0.0  0
 R5Z  CONST_23  N1   N2   C14  O2    180.00   0.0  0
 R5Z  CONST_25  H4   C3   C4   C5    180.00   0.0  0
 R5Z  CONST_26  H20  C18  C5   C6      0.00   0.0  0
 R5Z  CONST_27  H27  C4   C5   C6      0.00   0.0  0
 R5Z  CONST_28  H27  C4   C5   C18   180.00   0.0  0
 R5Z  CONST_29  H4   C3   C2   C19   180.00   0.0  0
 R5Z  CONST_30  H20  C18  C5   C4    180.00   0.0  0
 R5Z  CONST_31  H20  C18  C19  C2    180.00   0.0  0
 R5Z  CONST_32  H27  C4   C3   C2    180.00   0.0  0
 R5Z  CONST_33  H33  C26  C27  C22   180.00   0.0  0
 R5Z  CONST_34  H31  C24  C23  C22   180.00   0.0  0
 R5Z  CONST_35  H34  C27  C22  C23   180.00   0.0  0
 R5Z  CONST_36  H32  C25  C24  C23   180.00   0.0  0
 R5Z  CONST_37  H33  C26  C25  C24   180.00   0.0  0
 R5Z  CONST_38  H34  C27  C26  C25   180.00   0.0  0
 R5Z  CONST_39  H30  C23  C24  C25   180.00   0.0  0
 R5Z  CONST_40  H31  C24  C25  C26   180.00   0.0  0
 R5Z  CONST_41  H32  C25  C26  C27   180.00   0.0  0
 R5Z  CONST_42  H30  C23  C22  C27   180.00   0.0  0
 R5Z  CONST_43  O3   C20  C21  C22   180.00   0.0  0
 R5Z  CONST_44  H28  C20  C21  C22     0.00   0.0  0
 R5Z  CONST_45  H29  C21  C20  O3      0.00   0.0  0
 R5Z  CONST_46  H29  C21  C20  H28   180.00   0.0  0
 R5Z  Var_01    C7   N2   N1   C6   -175.95  30.0  1
 R5Z  Var_02    C14  N2   N1   C6    -25.94  30.0  1
 R5Z  Var_03    N2   C14  C15  C6     15.30  30.0  1
 R5Z  Var_04    C6   C15  C14  O2   -168.01  30.0  1
 R5Z  Var_05    N2   C14  C15  C17   135.97  30.0  1
 R5Z  Var_06    N2   C14  C15  C16  -103.00  30.0  1
 R5Z  Var_07    H26  N1   N2   C7     68.55  30.0  1
 R5Z  Var_08    H26  N1   N2   C14  -141.44  30.0  1
 R5Z  Var_09    C19  C2   O1   C1   -179.43  30.0  2
 R5Z  Var_10    C3   C2   O1   C1      0.92  30.0  2
 R5Z  Var_11    C16  C15  C14  O2     73.70  30.0  1
 R5Z  Var_12    C17  C15  C14  O2    -47.33  30.0  1
 R5Z  Var_13    C20  O3   C19  C18    22.07  30.0  2
 R5Z  Var_14    C20  O3   C19  C2   -159.06  30.0  2
 R5Z  Var_15    C27  C22  C21  C20   157.42  30.0  2
 R5Z  Var_16    C23  C22  C21  C20   -24.58  30.0  2
 R5Z  Var_17    H21  C16  C15  C6   -173.45  30.0  3
 R5Z  Var_18    H22  C16  C15  C6    -53.01  30.0  3
 R5Z  Var_19    H23  C16  C15  C6     67.54  30.0  3
 R5Z  Var_20    H17  C17  C15  C6    176.48  30.0  3
 R5Z  Var_21    H18  C17  C15  C6    -64.50  30.0  3
 R5Z  Var_22    H19  C17  C15  C6     55.59  30.0  3
 R5Z  Var_23    H21  C16  C15  C14   -63.38  30.0  3
 R5Z  Var_24    H22  C16  C15  C14    57.06  30.0  3
 R5Z  Var_25    H23  C16  C15  C14   177.61  30.0  3
 R5Z  Var_26    H17  C17  C15  C14    62.67  30.0  3
 R5Z  Var_27    H18  C17  C15  C14  -178.31  30.0  3
 R5Z  Var_28    H19  C17  C15  C14   -58.22  30.0  3
 R5Z  Var_29    H29  C21  C22  C23   155.89  30.0  2
 R5Z  Var_30    H29  C21  C22  C27   -22.12  30.0  2
 R5Z  Var_31    C21  C20  O3   C19  -140.81  30.0  3
 R5Z  Var_32    H21  C16  C15  C17    59.33  30.0  3
 R5Z  Var_33    H22  C16  C15  C17   179.78  30.0  3
 R5Z  Var_34    H23  C16  C15  C17   -59.68  30.0  3
 R5Z  Var_35    H28  C20  O3   C19    41.28  30.0  3
 R5Z  Var_36    H17  C17  C15  C16   -56.10  30.0  3
 R5Z  Var_37    H18  C17  C15  C16    62.92  30.0  3
 R5Z  Var_38    H19  C17  C15  C16  -176.98  30.0  3
 R5Z  Var_39    H1   C1   O1   C2    179.54  30.0  3
 R5Z  Var_40    H2   C1   O1   C2    -61.67  30.0  3
 R5Z  Var_41    H3   C1   O1   C2     60.71  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
 R5Z  chir_01  C6  C5  N1  C15  negativ
 R5Z  chir_02  C7  N2  C8  C13  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
 R5Z  plan-1  C3   0.020
 R5Z  plan-1  C5   0.020
 R5Z  plan-1  C6   0.020
 R5Z  plan-1  C18  0.020
 R5Z  plan-1  C19  0.020
 R5Z  plan-1  C4   0.020
 R5Z  plan-1  C2   0.020
 R5Z  plan-1  O1   0.020
 R5Z  plan-1  H4   0.020
 R5Z  plan-1  H20  0.020
 R5Z  plan-1  H27  0.020
 R5Z  plan-1  O3   0.020
 R5Z  plan-2  C21  0.020
 R5Z  plan-2  C22  0.020
 R5Z  plan-2  C23  0.020
 R5Z  plan-2  C24  0.020
 R5Z  plan-2  C25  0.020
 R5Z  plan-2  C26  0.020
 R5Z  plan-2  C27  0.020
 R5Z  plan-2  H30  0.020
 R5Z  plan-2  H31  0.020
 R5Z  plan-2  H32  0.020
 R5Z  plan-2  H33  0.020
 R5Z  plan-2  H34  0.020
 R5Z  plan-3  O2   0.020
 R5Z  plan-3  C7   0.020
 R5Z  plan-3  C14  0.020
 R5Z  plan-3  C15  0.020
 R5Z  plan-3  N1   0.020
 R5Z  plan-3  N2   0.020
 R5Z  plan-4  C20  0.020
 R5Z  plan-4  C21  0.020
 R5Z  plan-4  C22  0.020
 R5Z  plan-4  H28  0.020
 R5Z  plan-4  H29  0.020
 R5Z  plan-4  O3   0.020

