# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 20:51:15 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1n2nc(cc2c3ccc(Cl)cc3)C4CC(C)(C)OC(C)(C)C4
#
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
 6I7  6I7  "5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole"
  ligand  59  30  .  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_6I7
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
 6I7  C10  C   CR5   0   0.445  160.7766  166.3951  152.2102
 6I7  C13  C   CR16  0  -0.197  158.9411  165.4628  149.0795
 6I7  C17  C   CR16  0  -0.296  158.5139  165.4104  151.8246
 6I7  C20  C   CH1   0  -0.355  163.3742  168.5680  153.6605
 6I7  C21  C   CH2   0  -0.452  162.7449  169.8823  154.1833
 6I7  C22  C   CT    0   0.220  163.0174  171.1245  153.3295
 6I7  C24  C   CH3   0  -0.655  162.6651  172.3656  154.1463
 6I7  C26  C   CT    0   0.230  165.2195  170.1044  152.8279
 6I7  C28  C   CH3   0  -0.664  166.0881  169.9231  154.0746
 6I7  C01  C   CH3   0  -0.438  161.8484  162.3710  151.2345
 6I7  C03  C   CR6   0   0.391  160.9698  163.3926  153.1839
 6I7  C04  C   CR16  0  -0.383  160.5269  162.1837  153.7152
 6I7  C05  C   CR16  0  -0.235  159.8829  162.1585  154.9456
 6I7  C06  C   CR16  0  -0.284  159.6669  163.3244  155.6636
 6I7  C07  C   CR16  0  -0.259  160.0898  164.5335  155.1306
 6I7  C08  C   CR6   0   0.192  160.7269  164.5710  153.9025
 6I7  C11  C   CR6   0   0.063  159.7282  165.8835  151.3282
 6I7  C12  C   CR16  0  -0.304  159.9258  165.9035  149.9483
 6I7  C14  C   CR6   0  -0.048  157.7451  164.9914  149.5989
 6I7  C16  C   CR16  0  -0.197  157.5230  164.9609  150.9665
 6I7  C18  C   CR15  0  -0.593  161.5423  167.5318  152.0902
 6I7  C19  C   CR5   0   0.329  162.3615  167.5518  153.2366
 6I7  C23  C   CH3   0  -0.669  162.1789  171.1407  152.0483
 6I7  C27  C   CH3   0  -0.654  166.1104  170.3960  151.6254
 6I7  C29  C   CH2   0  -0.465  164.3955  168.8479  152.5550
 6I7  N09  N   NR5   0  -0.437  161.1561  165.8088  153.3723
 6I7  N30  N   N     0  -0.301  162.1184  166.4996  153.9950
 6I7  O25  O   O2    0  -0.524  164.3987  171.2579  153.0092
 6I7  CL1  CL  CL    0  -0.124  156.5063  164.4399  148.5220
 6I7  H1   H   HCR6  0   0.281  159.1091  165.4818  148.0112
 6I7  H2   H   HCR6  0   0.272  158.3191  165.4090  152.8886
 6I7  H3   H   HCH1  0   0.256  163.9102  168.1189  154.4995
 6I7  H4   H   HCH2  0   0.242  161.6643  169.7746  154.2983
 6I7  H5   H   HCH2  0   0.241  163.1331  170.0698  155.1878
 6I7  H6   H   HCH3  0   0.220  161.6112  172.3519  154.4268
 6I7  H7   H   HCH3  0   0.228  163.2574  172.4119  155.0612
 6I7  H8   H   HCH3  0   0.229  162.8453  173.2772  153.5736
 6I7  H9   H   HCH3  0   0.234  165.4935  169.7512  154.9729
 6I7  H10  H   HCH3  0   0.218  166.7632  169.0745  153.9541
 6I7  H11  H   HCH3  0   0.229  166.6971  170.8122  154.2483
 6I7  H12  H   HCH3  0   0.262  162.3693  162.7084  150.3423
 6I7  H13  H   HCH3  0   0.233  162.4732  161.6385  151.7516
 6I7  H14  H   HCH3  0   0.233  160.9114  161.8937  150.9375
 6I7  H15  H   HCR6  0   0.286  160.6887  161.2535  153.1882
 6I7  H16  H   HCR6  0   0.264  159.5506  161.2082  155.3427
 6I7  H17  H   HCR6  0   0.259  159.1679  163.2979  156.6225
 6I7  H18  H   HCR6  0   0.270  159.9211  165.4616  155.6617
 6I7  H19  H   HCR6  0   0.265  160.8646  166.2600  149.5443
 6I7  H20  H   HCR6  0   0.281  156.5832  164.6020  151.3635
 6I7  H21  H   HCR5  0   0.269  161.4836  168.2545  151.2928
 6I7  H22  H   HCH3  0   0.219  161.1143  171.1185  152.2877
 6I7  H23  H   HCH3  0   0.230  162.3723  172.0527  151.4803
 6I7  H24  H   HCH3  0   0.235  162.3818  170.2983  151.3886
 6I7  H25  H   HCH3  0   0.228  166.6939  171.3056  151.7796
 6I7  H26  H   HCH3  0   0.218  166.8121  169.5775  151.4581
 6I7  H27  H   HCH3  0   0.227  165.5156  170.5204  150.7187
 6I7  H28  H   HCH2  0   0.240  163.9015  168.9418  151.5847
 6I7  H29  H   HCH2  0   0.251  165.0749  167.9974  152.4600
 6I7  O02  O   O2    0  -0.456  161.6236  163.5239  152.0233

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
 6I7  CL1  C14  single    1.732  0.020  1.732
 6I7  C13  C14  aromatic  1.386  0.020  1.386
 6I7  C13  C12  aromatic  1.385  0.020  1.385
 6I7  C14  C16  aromatic  1.386  0.020  1.386
 6I7  C12  C11  aromatic  1.394  0.020  1.394
 6I7  C16  C17  aromatic  1.386  0.020  1.386
 6I7  C27  C26  single    1.525  0.020  1.525
 6I7  C11  C17  aromatic  1.395  0.020  1.395
 6I7  C11  C10  single    1.462  0.020  1.462
 6I7  C01  O02  single    1.415  0.020  1.415
 6I7  C18  C10  aromatic  1.376  0.020  1.376
 6I7  C18  C19  aromatic  1.409  0.020  1.409
 6I7  C10  N09  aromatic  1.356  0.020  1.356
 6I7  O02  C03  single    1.339  0.020  1.339
 6I7  C26  C29  single    1.527  0.020  1.527
 6I7  C26  C28  single    1.530  0.020  1.530
 6I7  C26  O25  single    1.427  0.020  1.427
 6I7  C29  C20  single    1.531  0.020  1.531
 6I7  O25  C22  single    1.424  0.020  1.424
 6I7  C23  C22  single    1.531  0.020  1.531
 6I7  C03  C04  aromatic  1.393  0.020  1.393
 6I7  C03  C08  aromatic  1.401  0.020  1.401
 6I7  N09  C08  single    1.413  0.020  1.413
 6I7  N09  N30  aromatic  1.338  0.020  1.338
 6I7  C19  C20  single    1.496  0.020  1.496
 6I7  C19  N30  aromatic  1.320  0.020  1.320
 6I7  C04  C05  aromatic  1.389  0.020  1.389
 6I7  C08  C07  aromatic  1.384  0.020  1.384
 6I7  C20  C21  single    1.548  0.020  1.548
 6I7  C22  C21  single    1.532  0.020  1.532
 6I7  C22  C24  single    1.527  0.020  1.527
 6I7  C05  C06  aromatic  1.386  0.020  1.386
 6I7  C07  C06  aromatic  1.387  0.020  1.387
 6I7  C13  H1   single    0.930  0.020  1.080
 6I7  C17  H2   single    0.930  0.020  1.080
 6I7  C20  H3   single    0.970  0.020  1.090
 6I7  C21  H4   single    0.970  0.020  1.090
 6I7  C21  H5   single    0.970  0.020  1.090
 6I7  C24  H6   single    0.970  0.020  1.090
 6I7  C24  H7   single    0.970  0.020  1.090
 6I7  C24  H8   single    0.970  0.020  1.090
 6I7  C28  H9   single    0.970  0.020  1.090
 6I7  C28  H10  single    0.970  0.020  1.090
 6I7  C28  H11  single    0.970  0.020  1.090
 6I7  C01  H12  single    0.970  0.020  1.090
 6I7  C01  H13  single    0.970  0.020  1.090
 6I7  C01  H14  single    0.970  0.020  1.090
 6I7  C04  H15  single    0.930  0.020  1.080
 6I7  C05  H16  single    0.930  0.020  1.080
 6I7  C06  H17  single    0.930  0.020  1.080
 6I7  C07  H18  single    0.930  0.020  1.080
 6I7  C12  H19  single    0.930  0.020  1.080
 6I7  C16  H20  single    0.930  0.020  1.080
 6I7  C18  H21  single    0.930  0.020  1.080
 6I7  C23  H22  single    0.970  0.020  1.090
 6I7  C23  H23  single    0.970  0.020  1.090
 6I7  C23  H24  single    0.970  0.020  1.090
 6I7  C27  H25  single    0.970  0.020  1.090
 6I7  C27  H26  single    0.970  0.020  1.090
 6I7  C27  H27  single    0.970  0.020  1.090
 6I7  C29  H28  single    0.970  0.020  1.090
 6I7  C29  H29  single    0.970  0.020  1.090

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
 6I7  N09  C10  C18  106.04  3.000
 6I7  N09  C10  C11  124.50  3.000
 6I7  C18  C10  C11  129.45  3.000
 6I7  H1   C13  C14  120.67  3.000
 6I7  H1   C13  C12  120.23  3.000
 6I7  C14  C13  C12  119.10  3.000
 6I7  H2   C17  C16  118.68  3.000
 6I7  H2   C17  C11  120.49  3.000
 6I7  C16  C17  C11  120.82  3.000
 6I7  H3   C20  C29  107.61  3.000
 6I7  H3   C20  C19  105.70  3.000
 6I7  C29  C20  C19  111.79  3.000
 6I7  H3   C20  C21  106.81  3.000
 6I7  C19  C20  C21  113.40  3.000
 6I7  C29  C20  C21  111.09  3.000
 6I7  H5   C21  H4   105.76  3.000
 6I7  H5   C21  C22  108.05  3.000
 6I7  H4   C21  C22  108.34  3.000
 6I7  H5   C21  C20  108.16  3.000
 6I7  H4   C21  C20  110.74  3.000
 6I7  C22  C21  C20  115.34  3.000
 6I7  O25  C22  C23  109.99  3.000
 6I7  C23  C22  C24  108.22  3.000
 6I7  O25  C22  C24  105.54  3.000
 6I7  C24  C22  C21  108.66  3.000
 6I7  C23  C22  C21  112.18  3.000
 6I7  O25  C22  C21  111.95  3.000
 6I7  H8   C24  H7   108.36  3.000
 6I7  H8   C24  H6   107.76  3.000
 6I7  H7   C24  H6   108.03  3.000
 6I7  H8   C24  C22  111.10  3.000
 6I7  H7   C24  C22  110.97  3.000
 6I7  H6   C24  C22  110.50  3.000
 6I7  O25  C26  C29  112.17  3.000
 6I7  O25  C26  C27  106.36  3.000
 6I7  C29  C26  C27  109.37  3.000
 6I7  O25  C26  C28  108.58  3.000
 6I7  C29  C26  C28  110.76  3.000
 6I7  C27  C26  C28  109.48  3.000
 6I7  H11  C28  H10  107.81  3.000
 6I7  H11  C28  H9   107.54  3.000
 6I7  H10  C28  H9   107.80  3.000
 6I7  H11  C28  C26  110.48  3.000
 6I7  H10  C28  C26  110.69  3.000
 6I7  H9   C28  C26  112.34  3.000
 6I7  H14  C01  H13  109.04  3.000
 6I7  H14  C01  H12  108.87  3.000
 6I7  H13  C01  H12  108.81  3.000
 6I7  H14  C01  O02  111.79  3.000
 6I7  H13  C01  O02  111.91  3.000
 6I7  H12  C01  O02  106.31  3.000
 6I7  O02  C03  C08  116.54  3.000
 6I7  C08  C03  C04  118.63  3.000
 6I7  O02  C03  C04  124.83  3.000
 6I7  H15  C04  C05  119.05  3.000
 6I7  H15  C04  C03  120.88  3.000
 6I7  C05  C04  C03  120.07  3.000
 6I7  H16  C05  C06  120.04  3.000
 6I7  H16  C05  C04  118.90  3.000
 6I7  C06  C05  C04  121.05  3.000
 6I7  H17  C06  C07  120.18  3.000
 6I7  H17  C06  C05  120.71  3.000
 6I7  C07  C06  C05  119.11  3.000
 6I7  H18  C07  C08  118.94  3.000
 6I7  H18  C07  C06  120.74  3.000
 6I7  C08  C07  C06  120.32  3.000
 6I7  N09  C08  C07  119.77  3.000
 6I7  C07  C08  C03  120.79  3.000
 6I7  N09  C08  C03  119.43  3.000
 6I7  C12  C11  C17  118.72  3.000
 6I7  C17  C11  C10  121.88  3.000
 6I7  C12  C11  C10  119.36  3.000
 6I7  H19  C12  C11  119.80  3.000
 6I7  H19  C12  C13  119.17  3.000
 6I7  C11  C12  C13  121.03  3.000
 6I7  CL1  C14  C16  119.47  3.000
 6I7  C16  C14  C13  121.03  3.000
 6I7  CL1  C14  C13  119.50  3.000
 6I7  H20  C16  C14  120.59  3.000
 6I7  H20  C16  C17  120.11  3.000
 6I7  C14  C16  C17  119.30  3.000
 6I7  H21  C18  C19  128.61  3.000
 6I7  H21  C18  C10  126.03  3.000
 6I7  C19  C18  C10  105.32  3.000
 6I7  N30  C19  C18  110.43  3.000
 6I7  N30  C19  C20  120.23  3.000
 6I7  C18  C19  C20  129.32  3.000
 6I7  H24  C23  H23  107.34  3.000
 6I7  H24  C23  H22  107.40  3.000
 6I7  H23  C23  H22  107.69  3.000
 6I7  H24  C23  C22  113.37  3.000
 6I7  H23  C23  C22  110.31  3.000
 6I7  H22  C23  C22  110.51  3.000
 6I7  H27  C27  H26  107.98  3.000
 6I7  H27  C27  H25  108.28  3.000
 6I7  H26  C27  H25  107.64  3.000
 6I7  H27  C27  C26  111.01  3.000
 6I7  H26  C27  C26  110.68  3.000
 6I7  H25  C27  C26  111.12  3.000
 6I7  H29  C29  H28  105.71  3.000
 6I7  H29  C29  C26  108.69  3.000
 6I7  H28  C29  C26  109.38  3.000
 6I7  H29  C29  C20  109.59  3.000
 6I7  H28  C29  C20  110.81  3.000
 6I7  C26  C29  C20  112.42  3.000
 6I7  N30  N09  C08  119.73  3.000
 6I7  N30  N09  C10  112.14  3.000
 6I7  C08  N09  C10  127.97  3.000
 6I7  N09  N30  C19  106.06  3.000
 6I7  C26  O25  C22  120.71  3.000
 6I7  C03  O02  C01  118.76  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
 6I7  CONST_01  C13  C12  C11  C10   180.00   0.0  0
 6I7  CONST_02  C16  C17  C11  C10   180.00   0.0  0
 6I7  CONST_03  N30  C19  C18  C10     0.00   0.0  0
 6I7  CONST_06  C19  N30  N09  C10     0.00   0.0  0
 6I7  CONST_07  C17  C16  C14  C13     0.00   0.0  0
 6I7  CONST_08  C17  C11  C12  C13     0.00   0.0  0
 6I7  CONST_11  C06  C05  C04  C03     0.00   0.0  0
 6I7  CONST_13  C06  C07  C08  C03     0.00   0.0  0
 6I7  CONST_14  N09  C08  C03  C04   180.00   0.0  0
 6I7  CONST_15  C07  C08  C03  C04     0.00   0.0  0
 6I7  CONST_16  C07  C06  C05  C04     0.00   0.0  0
 6I7  CONST_17  C08  C03  C04  C05     0.00   0.0  0
 6I7  CONST_18  C08  C07  C06  C05     0.00   0.0  0
 6I7  CONST_19  N09  C08  C07  C06   180.00   0.0  0
 6I7  CONST_21  C11  C10  N09  C08     0.00   0.0  0
 6I7  CONST_22  C18  C10  N09  C08   180.00   0.0  0
 6I7  CONST_23  C19  N30  N09  C08   180.00   0.0  0
 6I7  CONST_24  C14  C13  C12  C11     0.00   0.0  0
 6I7  CONST_25  C14  C16  C17  C11     0.00   0.0  0
 6I7  CONST_26  C19  C18  C10  C11   180.00   0.0  0
 6I7  CONST_27  N30  N09  C10  C11   180.00   0.0  0
 6I7  CONST_28  C16  C14  C13  C12     0.00   0.0  0
 6I7  CONST_29  C16  C17  C11  C12     0.00   0.0  0
 6I7  CONST_32  N30  N09  C10  C18     0.00   0.0  0
 6I7  CONST_33  N09  N30  C19  C18     0.00   0.0  0
 6I7  CONST_34  N09  C10  C18  C19     0.00   0.0  0
 6I7  CONST_35  C20  C19  C18  C10   180.00   0.0  0
 6I7  CONST_36  N09  N30  C19  C20   180.00   0.0  0
 6I7  CONST_37  CL1  C14  C16  C17   180.00   0.0  0
 6I7  CONST_38  O02  C03  C04  C05   180.00   0.0  0
 6I7  CONST_39  O02  C03  C08  C07   180.00   0.0  0
 6I7  CONST_40  CL1  C14  C13  C12   180.00   0.0  0
 6I7  CONST_41  O02  C03  C08  N09     0.00   0.0  0
 6I7  CONST_42  H19  C12  C11  C10     0.00   0.0  0
 6I7  CONST_43  H2   C17  C11  C10     0.00   0.0  0
 6I7  CONST_44  H20  C16  C14  C13   180.00   0.0  0
 6I7  CONST_45  H19  C12  C11  C17   180.00   0.0  0
 6I7  CONST_46  H21  C18  C19  C20     0.00   0.0  0
 6I7  CONST_47  H16  C05  C04  C03   180.00   0.0  0
 6I7  CONST_48  H18  C07  C08  C03   180.00   0.0  0
 6I7  CONST_49  H17  C06  C05  C04   180.00   0.0  0
 6I7  CONST_50  H18  C07  C06  C05   180.00   0.0  0
 6I7  CONST_51  H15  C04  C05  C06   180.00   0.0  0
 6I7  CONST_52  H16  C05  C06  C07   180.00   0.0  0
 6I7  CONST_53  H15  C04  C03  C08   180.00   0.0  0
 6I7  CONST_54  H17  C06  C07  C08   180.00   0.0  0
 6I7  CONST_55  H1   C13  C12  C11   180.00   0.0  0
 6I7  CONST_56  H20  C16  C17  C11   180.00   0.0  0
 6I7  CONST_57  H21  C18  C10  C11     0.00   0.0  0
 6I7  CONST_58  H2   C17  C11  C12   180.00   0.0  0
 6I7  CONST_59  H19  C12  C13  C14   180.00   0.0  0
 6I7  CONST_60  H2   C17  C16  C14   180.00   0.0  0
 6I7  CONST_61  H1   C13  C14  C16   180.00   0.0  0
 6I7  CONST_62  H21  C18  C10  N09   180.00   0.0  0
 6I7  CONST_63  H18  C07  C08  N09     0.00   0.0  0
 6I7  CONST_64  H21  C18  C19  N30   180.00   0.0  0
 6I7  Var_01    O25  C26  C29  C20   -56.58  30.0  1
 6I7  Var_02    O25  C22  C21  C20   -48.94  30.0  1
 6I7  Var_03    C26  O25  C22  C21    32.42  30.0  1
 6I7  Var_04    C29  C26  O25  C22    19.00  30.0  1
 6I7  Var_05    C27  C26  C29  C20  -174.33  30.0  1
 6I7  Var_06    C28  C26  C29  C20    64.92  30.0  1
 6I7  Var_07    C23  C22  C21  C20    75.29  30.0  1
 6I7  Var_08    C24  C22  C21  C20  -165.11  30.0  1
 6I7  Var_09    C27  C26  O25  C22   138.53  30.0  1
 6I7  Var_10    C28  C26  O25  C22  -103.74  30.0  1
 6I7  Var_11    C26  O25  C22  C24   150.46  30.0  1
 6I7  Var_12    C23  C22  O25  C26   -93.02  30.0  1
 6I7  Var_13    H28  C29  C26  O25    66.96  30.0  1
 6I7  Var_14    H29  C29  C26  O25  -178.07  30.0  1
 6I7  Var_15    H4   C21  C22  O25  -173.67  30.0  1
 6I7  Var_16    H5   C21  C22  O25    72.19  30.0  1
 6I7  Var_17    C04  C03  O02  C01     2.59  30.0  2
 6I7  Var_18    C08  C03  O02  C01  -177.59  30.0  2
 6I7  Var_19    H22  C23  C22  C21    59.17  30.0  3
 6I7  Var_20    H23  C23  C22  C21   178.14  30.0  3
 6I7  Var_21    H24  C23  C22  C21   -61.45  30.0  3
 6I7  Var_22    H6   C24  C22  C21   -60.46  30.0  3
 6I7  Var_23    H7   C24  C22  C21    59.35  30.0  3
 6I7  Var_24    H8   C24  C22  C21   179.98  30.0  3
 6I7  Var_25    H4   C21  C22  C24    70.16  30.0  1
 6I7  Var_26    H5   C21  C22  C24   -43.98  30.0  1
 6I7  Var_27    H28  C29  C26  C28  -171.54  30.0  1
 6I7  Var_28    H29  C29  C26  C28   -56.58  30.0  1
 6I7  Var_29    H4   C21  C22  C23   -49.44  30.0  1
 6I7  Var_30    H5   C21  C22  C23  -163.58  30.0  1
 6I7  Var_31    H28  C29  C26  C27   -50.79  30.0  1
 6I7  Var_32    H29  C29  C26  C27    64.18  30.0  1
 6I7  Var_33    H25  C27  C26  C29   178.49  30.0  3
 6I7  Var_34    H26  C27  C26  C29   -61.97  30.0  3
 6I7  Var_35    H27  C27  C26  C29    57.93  30.0  3
 6I7  Var_36    H9   C28  C26  C29   -61.60  30.0  3
 6I7  Var_37    H10  C28  C26  C29    58.96  30.0  3
 6I7  Var_38    H11  C28  C26  C29   178.31  30.0  3
 6I7  Var_39    H25  C27  C26  O25    57.16  30.0  3
 6I7  Var_40    H26  C27  C26  O25   176.70  30.0  3
 6I7  Var_41    H27  C27  C26  O25   -63.41  30.0  3
 6I7  Var_42    H9   C28  C26  O25    61.98  30.0  3
 6I7  Var_43    H10  C28  C26  O25  -177.46  30.0  3
 6I7  Var_44    H11  C28  C26  O25   -58.11  30.0  3
 6I7  Var_45    H22  C23  C22  O25  -175.53  30.0  3
 6I7  Var_46    H23  C23  C22  O25   -56.55  30.0  3
 6I7  Var_47    H24  C23  C22  O25    63.85  30.0  3
 6I7  Var_48    H6   C24  C22  O25   179.31  30.0  3
 6I7  Var_49    H7   C24  C22  O25   -60.88  30.0  3
 6I7  Var_50    H8   C24  C22  O25    59.75  30.0  3
 6I7  Var_51    H22  C23  C22  C24   -60.70  30.0  3
 6I7  Var_52    H23  C23  C22  C24    58.28  30.0  3
 6I7  Var_53    H24  C23  C22  C24   178.68  30.0  3
 6I7  Var_54    H25  C27  C26  C28   -59.98  30.0  3
 6I7  Var_55    H26  C27  C26  C28    59.56  30.0  3
 6I7  Var_56    H27  C27  C26  C28   179.45  30.0  3
 6I7  Var_57    H12  C01  O02  C03   178.88  30.0  3
 6I7  Var_58    H13  C01  O02  C03   -62.44  30.0  3
 6I7  Var_59    H14  C01  O02  C03    60.20  30.0  3
 6I7  Var_60    H6   C24  C22  C23    61.59  30.0  3
 6I7  Var_61    H7   C24  C22  C23  -178.60  30.0  3
 6I7  Var_62    H8   C24  C22  C23   -57.97  30.0  3
 6I7  Var_63    H9   C28  C26  C27   177.71  30.0  3
 6I7  Var_64    H10  C28  C26  C27   -61.73  30.0  3
 6I7  Var_65    H11  C28  C26  C27    57.62  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
 6I7  chir_01  C20  C29  C19  C21  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
 6I7  plan-1  C10  0.020
 6I7  plan-1  C20  0.020
 6I7  plan-1  C08  0.020
 6I7  plan-1  C11  0.020
 6I7  plan-1  C18  0.020
 6I7  plan-1  C19  0.020
 6I7  plan-1  N09  0.020
 6I7  plan-1  N30  0.020
 6I7  plan-1  H21  0.020
 6I7  plan-2  C10  0.020
 6I7  plan-2  C13  0.020
 6I7  plan-2  C17  0.020
 6I7  plan-2  C11  0.020
 6I7  plan-2  C12  0.020
 6I7  plan-2  C14  0.020
 6I7  plan-2  C16  0.020
 6I7  plan-2  CL1  0.020
 6I7  plan-2  H1   0.020
 6I7  plan-2  H2   0.020
 6I7  plan-2  H19  0.020
 6I7  plan-2  H20  0.020
 6I7  plan-3  C03  0.020
 6I7  plan-3  C04  0.020
 6I7  plan-3  C05  0.020
 6I7  plan-3  C06  0.020
 6I7  plan-3  C07  0.020
 6I7  plan-3  C08  0.020
 6I7  plan-3  N09  0.020
 6I7  plan-3  H15  0.020
 6I7  plan-3  H16  0.020
 6I7  plan-3  H17  0.020
 6I7  plan-3  H18  0.020
 6I7  plan-3  O02  0.020

