# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:42:25 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NC1CC1)c2ccc(cc2)c3cnc4n3nc(NC5CCCCC5)cc4NCC6CCOCC6
#
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
 O43  O43  4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide  ligand  72  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O43
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
 O43  O01  O  O     0  -0.485  -6.4639  -2.9976  -0.2916
 O43  C02  C  C     0   0.534  -5.9168  -1.9048  -0.2348
 O43  N03  N  NH1   0  -0.658  -6.6067  -0.7500  -0.2473
 O43  C04  C  CH1   0  -0.077  -8.0218  -0.7111  -0.4159
 O43  C05  C  CH2   0  -0.517  -8.7781   0.3551   0.3054
 O43  C06  C  CH2   0  -0.482  -8.9132  -1.0751   0.7298
 O43  C07  C  CR6   0  -0.048  -4.4311  -1.7889  -0.1415
 O43  C08  C  CR16  0  -0.252  -3.7101  -2.8711   0.3611
 O43  C09  C  CR16  0  -0.321  -2.3347  -2.8171   0.4654
 O43  C10  C  CR6   0   0.052  -1.6179  -1.6888   0.0444
 O43  C11  C  CR16  0  -0.292  -2.3430  -0.6137  -0.4803
 O43  C12  C  CR16  0  -0.283  -3.7245  -0.6673  -0.5668
 O43  C13  C  CR5   0   0.305  -0.1675  -1.7087   0.1514
 O43  C14  C  CR15  0  -0.248   0.6951  -2.7857   0.2924
 O43  N15  N  N     0  -0.458   1.9775  -2.3900   0.3774
 O43  C16  C  CR56  0   0.430   1.9320  -1.0708   0.2946
 O43  N17  N  N     0  -0.400   0.6629  -0.6164   0.1481
 O43  N18  N  N     0  -0.370   0.2766   0.6650   0.0493
 O43  C19  C  CR6   0   0.526   1.2533   1.5420   0.1222
 O43  N20  N  NH1   0  -0.699   0.9090   2.8469   0.0311
 O43  C21  C  CH1   0  -0.030  -0.4156   3.3082  -0.3328
 O43  C22  C  CH2   0  -0.462  -0.3267   4.7386  -0.8556
 O43  C23  C  CH2   0  -0.436  -1.6976   5.2520  -1.2848
 O43  C24  C  CH2   0  -0.429  -2.7194   5.1472  -0.1570
 O43  C25  C  CH2   0  -0.441  -2.7894   3.7236   0.3852
 O43  C26  C  CH2   0  -0.432  -1.4145   3.2275   0.8225
 O43  C27  C  CR16  0  -0.488   2.6290   1.2043   0.2866
 O43  C28  C  CR6   0   0.374   2.9966  -0.1182   0.3558
 O43  N29  N  NH1   0  -0.691   4.2485  -0.5853   0.4619
 O43  C30  C  CH2   0  -0.239   5.4091   0.2596   0.6017
 O43  C31  C  CH1   0  -0.306   6.6926  -0.5420   0.4530
 O43  C32  C  CH2   0  -0.439   6.8264  -1.1923  -0.9242
 O43  C33  C  CH2   0  -0.179   8.1759  -1.8806  -1.0580
 O43  O34  O  O2    0  -0.485   9.2512  -0.9991  -0.8174
 O43  C35  C  CH2   0  -0.180   9.1947  -0.4368   0.4755
 O43  C36  C  CH2   0  -0.442   7.9103   0.3448   0.7004
 O43  H1   H  HNH1  0   0.406  -6.1183   0.1253  -0.1556
 O43  H2   H  HCH1  0   0.269  -8.3691  -0.9769  -1.4094
 O43  H3   H  HCH2  0   0.259  -8.2187   1.0216   0.9505
 O43  H4   H  HCH2  0   0.260  -9.6012   0.8247  -0.2160
 O43  H5   H  HCH2  0   0.255  -9.8322  -1.5991   0.5021
 O43  H6   H  HCH2  0   0.256  -8.4401  -1.3727   1.6564
 O43  H7   H  HCR6  0   0.259  -4.2317  -3.7585   0.6939
 O43  H8   H  HCR6  0   0.255  -1.8112  -3.6623   0.8924
 O43  H9   H  HCR6  0   0.278  -1.8300   0.2697  -0.8270
 O43  H10  H  HCR6  0   0.254  -4.2346   0.1815  -1.0054
 O43  H11  H  HCR5  0   0.264   0.4238  -3.8303   0.3199
 O43  H12  H  HNH1  0   0.394   1.6576   3.5186   0.0287
 O43  H13  H  HCH1  0   0.223  -0.7893   2.6714  -1.1462
 O43  H14  H  HCH2  0   0.221   0.0774   5.3837  -0.0665
 O43  H15  H  HCH2  0   0.240   0.3717   4.7851  -1.6953
 O43  H16  H  HCH2  0   0.232  -1.6130   6.2850  -1.6293
 O43  H17  H  HCH2  0   0.215  -2.0453   4.6668  -2.1428
 O43  H18  H  HCH2  0   0.210  -2.4408   5.8306   0.6525
 O43  H19  H  HCH2  0   0.228  -3.7025   5.4685  -0.5093
 O43  H20  H  HCH2  0   0.231  -3.4905   3.6650   1.2207
 O43  H21  H  HCH2  0   0.209  -3.1828   3.0599  -0.3940
 O43  H22  H  HCH2  0   0.242  -1.4797   2.1998   1.1832
 O43  H23  H  HCH2  0   0.208  -1.0448   3.8405   1.6523
 O43  H24  H  HCR6  0   0.284   3.3609   1.9983   0.3371
 O43  H25  H  HNH1  0   0.396   4.3541  -1.5713   0.6431
 O43  H26  H  HCH2  0   0.233   5.3811   1.0391  -0.1672
 O43  H27  H  HCH2  0   0.242   5.4013   0.7732   1.5717
 O43  H28  H  HCH1  0   0.237   6.6925  -1.3372   1.2117
 O43  H29  H  HCH2  0   0.238   6.0411  -1.9327  -1.0958
 O43  H30  H  HCH2  0   0.224   6.7204  -0.4265  -1.7004
 O43  H31  H  HCH2  0   0.195   8.2186  -2.7317  -0.3611
 O43  H32  H  HCH2  0   0.236   8.3080  -2.2770  -2.0663
 O43  H33  H  HCH2  0   0.196   9.2805  -1.2249   1.2390
 O43  H34  H  HCH2  0   0.235  10.0645   0.2143   0.5781
 O43  H35  H  HCH2  0   0.225   7.8836   1.2040   0.0211
 O43  H36  H  HCH2  0   0.240   7.9034   0.7401   1.7196

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
 O43  C06  C05  single    1.498  0.020  1.498
 O43  C06  C04  single    1.497  0.020  1.497
 O43  C05  C04  single    1.493  0.020  1.493
 O43  C04  N03  single    1.426  0.020  1.426
 O43  N03  C02  single    1.345  0.020  1.345
 O43  O01  C02  double    1.223  0.020  1.223
 O43  C02  C07  single    1.493  0.020  1.493
 O43  C07  C08  aromatic  1.394  0.020  1.394
 O43  C07  C12  aromatic  1.392  0.020  1.392
 O43  C08  C09  aromatic  1.380  0.020  1.380
 O43  C12  C11  aromatic  1.385  0.020  1.385
 O43  C24  C25  single    1.525  0.020  1.525
 O43  C24  C23  single    1.525  0.020  1.525
 O43  C09  C10  aromatic  1.402  0.020  1.402
 O43  C25  C26  single    1.526  0.020  1.526
 O43  C11  C10  aromatic  1.399  0.020  1.399
 O43  C26  C21  single    1.529  0.020  1.529
 O43  C10  C13  single    1.454  0.020  1.454
 O43  C23  C22  single    1.525  0.020  1.525
 O43  C22  C21  single    1.526  0.020  1.526
 O43  C21  N20  single    1.449  0.020  1.449
 O43  C13  N17  aromatic  1.372  0.020  1.372
 O43  C13  C14  aromatic  1.387  0.020  1.387
 O43  N18  N17  aromatic  1.342  0.020  1.342
 O43  N18  C19  aromatic  1.315  0.020  1.315
 O43  N20  C19  single    1.353  0.020  1.353
 O43  N17  C16  aromatic  1.356  0.020  1.356
 O43  C14  N15  aromatic  1.345  0.020  1.345
 O43  C19  C27  aromatic  1.426  0.020  1.426
 O43  C16  N15  aromatic  1.323  0.020  1.323
 O43  C16  C28  aromatic  1.430  0.020  1.430
 O43  C27  C28  aromatic  1.374  0.020  1.374
 O43  C28  N29  single    1.340  0.020  1.340
 O43  N29  C30  single    1.442  0.020  1.442
 O43  C30  C31  single    1.521  0.020  1.521
 O43  C31  C36  single    1.527  0.020  1.527
 O43  C31  C32  single    1.529  0.020  1.529
 O43  C36  C35  single    1.520  0.020  1.520
 O43  C32  C33  single    1.521  0.020  1.521
 O43  C35  O34  single    1.411  0.020  1.411
 O43  C33  O34  single    1.411  0.020  1.411
 O43  N03  H1   single    0.860  0.020  1.020
 O43  C04  H2   single    0.970  0.020  1.090
 O43  C05  H3   single    0.970  0.020  1.090
 O43  C05  H4   single    0.970  0.020  1.090
 O43  C06  H5   single    0.970  0.020  1.090
 O43  C06  H6   single    0.970  0.020  1.090
 O43  C08  H7   single    0.930  0.020  1.080
 O43  C09  H8   single    0.930  0.020  1.080
 O43  C11  H9   single    0.930  0.020  1.080
 O43  C12  H10  single    0.930  0.020  1.080
 O43  C14  H11  single    0.930  0.020  1.080
 O43  N20  H12  single    0.860  0.020  1.020
 O43  C21  H13  single    0.970  0.020  1.090
 O43  C22  H14  single    0.970  0.020  1.090
 O43  C22  H15  single    0.970  0.020  1.090
 O43  C23  H16  single    0.970  0.020  1.090
 O43  C23  H17  single    0.970  0.020  1.090
 O43  C24  H18  single    0.970  0.020  1.090
 O43  C24  H19  single    0.970  0.020  1.090
 O43  C25  H20  single    0.970  0.020  1.090
 O43  C25  H21  single    0.970  0.020  1.090
 O43  C26  H22  single    0.970  0.020  1.090
 O43  C26  H23  single    0.970  0.020  1.090
 O43  C27  H24  single    0.930  0.020  1.080
 O43  N29  H25  single    0.860  0.020  1.020
 O43  C30  H26  single    0.970  0.020  1.090
 O43  C30  H27  single    0.970  0.020  1.090
 O43  C31  H28  single    0.970  0.020  1.090
 O43  C32  H29  single    0.970  0.020  1.090
 O43  C32  H30  single    0.970  0.020  1.090
 O43  C33  H31  single    0.970  0.020  1.090
 O43  C33  H32  single    0.970  0.020  1.090
 O43  C35  H33  single    0.970  0.020  1.090
 O43  C35  H34  single    0.970  0.020  1.090
 O43  C36  H35  single    0.970  0.020  1.090
 O43  C36  H36  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
 O43  C07  C02  N03  116.38  3.000
 O43  C07  C02  O01  121.15  3.000
 O43  N03  C02  O01  122.47  3.000
 O43  H1   N03  C04  117.95  3.000
 O43  H1   N03  C02  119.79  3.000
 O43  C04  N03  C02  122.25  3.000
 O43  H2   C04  C06  116.78  3.000
 O43  H2   C04  C05  117.06  3.000
 O43  C06  C04  C05   60.14  3.000
 O43  H2   C04  N03  114.77  3.000
 O43  C05  C04  N03  117.73  3.000
 O43  C06  C04  N03  119.61  3.000
 O43  H4   C05  H3   114.39  3.000
 O43  H4   C05  C06  118.85  3.000
 O43  H3   C05  C06  117.73  3.000
 O43  H4   C05  C04  117.56  3.000
 O43  H3   C05  C04  117.74  3.000
 O43  C06  C05  C04   60.05  3.000
 O43  H6   C06  H5   114.72  3.000
 O43  H6   C06  C05  117.77  3.000
 O43  H5   C06  C05  118.64  3.000
 O43  H6   C06  C04  117.52  3.000
 O43  H5   C06  C04  117.55  3.000
 O43  C05  C06  C04   59.81  3.000
 O43  C12  C07  C08  118.24  3.000
 O43  C12  C07  C02  123.26  3.000
 O43  C08  C07  C02  118.48  3.000
 O43  H7   C08  C09  119.29  3.000
 O43  H7   C08  C07  119.89  3.000
 O43  C09  C08  C07  120.80  3.000
 O43  H8   C09  C10  119.99  3.000
 O43  H8   C09  C08  118.77  3.000
 O43  C10  C09  C08  121.23  3.000
 O43  C13  C10  C11  123.71  3.000
 O43  C13  C10  C09  118.48  3.000
 O43  C11  C10  C09  117.79  3.000
 O43  H9   C11  C12  119.07  3.000
 O43  H9   C11  C10  120.22  3.000
 O43  C12  C11  C10  120.71  3.000
 O43  H10  C12  C11  117.69  3.000
 O43  H10  C12  C07  121.07  3.000
 O43  C11  C12  C07  121.22  3.000
 O43  N17  C13  C14  104.01  3.000
 O43  C14  C13  C10  129.66  3.000
 O43  N17  C13  C10  126.33  3.000
 O43  H11  C14  N15  121.51  3.000
 O43  H11  C14  C13  126.70  3.000
 O43  N15  C14  C13  111.78  3.000
 O43  C16  N15  C14  104.87  3.000
 O43  C28  C16  N17  118.57  3.000
 O43  C28  C16  N15  129.51  3.000
 O43  N17  C16  N15  111.92  3.000
 O43  N18  N17  C16  126.68  3.000
 O43  C16  N17  C13  107.42  3.000
 O43  N18  N17  C13  125.88  3.000
 O43  C19  N18  N17  114.78  3.000
 O43  C27  C19  N20  118.80  3.000
 O43  C27  C19  N18  124.41  3.000
 O43  N20  C19  N18  116.79  3.000
 O43  H12  N20  C21  117.85  3.000
 O43  H12  N20  C19  117.06  3.000
 O43  C21  N20  C19  123.83  3.000
 O43  H13  C21  C26  107.85  3.000
 O43  H13  C21  C22  108.03  3.000
 O43  C26  C21  C22  110.27  3.000
 O43  H13  C21  N20  108.20  3.000
 O43  C22  C21  N20  109.35  3.000
 O43  C26  C21  N20  112.99  3.000
 O43  H15  C22  H14  106.99  3.000
 O43  H15  C22  C23  110.10  3.000
 O43  H14  C22  C23  109.62  3.000
 O43  H15  C22  C21  109.89  3.000
 O43  H14  C22  C21  109.06  3.000
 O43  C23  C22  C21  111.08  3.000
 O43  H17  C23  H16  106.44  3.000
 O43  H17  C23  C24  109.26  3.000
 O43  H16  C23  C24  110.49  3.000
 O43  H17  C23  C22  109.02  3.000
 O43  H16  C23  C22  109.72  3.000
 O43  C24  C23  C22  111.76  3.000
 O43  H19  C24  H18  106.48  3.000
 O43  H19  C24  C25  110.36  3.000
 O43  H18  C24  C25  109.35  3.000
 O43  H19  C24  C23  110.13  3.000
 O43  H18  C24  C23  109.46  3.000
 O43  C25  C24  C23  110.96  3.000
 O43  H21  C25  H20  106.30  3.000
 O43  H21  C25  C26  109.29  3.000
 O43  H20  C25  C26  109.98  3.000
 O43  H21  C25  C24  109.20  3.000
 O43  H20  C25  C24  110.58  3.000
 O43  C26  C25  C24  111.35  3.000
 O43  H23  C26  H22  107.26  3.000
 O43  H23  C26  C25  109.83  3.000
 O43  H22  C26  C25  110.32  3.000
 O43  H23  C26  C21  108.79  3.000
 O43  H22  C26  C21  109.78  3.000
 O43  C25  C26  C21  110.79  3.000
 O43  H24  C27  C28  121.56  3.000
 O43  H24  C27  C19  118.99  3.000
 O43  C28  C27  C19  119.45  3.000
 O43  N29  C28  C27  126.09  3.000
 O43  N29  C28  C16  117.81  3.000
 O43  C27  C28  C16  116.09  3.000
 O43  H25  N29  C30  118.11  3.000
 O43  H25  N29  C28  116.93  3.000
 O43  C30  N29  C28  123.72  3.000
 O43  H27  C30  H26  106.69  3.000
 O43  H27  C30  C31  109.82  3.000
 O43  H26  C30  C31  109.16  3.000
 O43  H27  C30  N29  110.73  3.000
 O43  H26  C30  N29  109.16  3.000
 O43  C31  C30  N29  111.15  3.000
 O43  H28  C31  C36  107.97  3.000
 O43  H28  C31  C32  108.31  3.000
 O43  C36  C31  C32  108.86  3.000
 O43  H28  C31  C30  108.30  3.000
 O43  C32  C31  C30  112.72  3.000
 O43  C36  C31  C30  110.56  3.000
 O43  H30  C32  H29  107.03  3.000
 O43  H30  C32  C33  109.87  3.000
 O43  H29  C32  C33  108.50  3.000
 O43  H30  C32  C31  109.41  3.000
 O43  H29  C32  C31  111.51  3.000
 O43  C33  C32  C31  110.45  3.000
 O43  H32  C33  H31  107.42  3.000
 O43  H32  C33  O34  106.99  3.000
 O43  H31  C33  O34  110.21  3.000
 O43  H32  C33  C32  110.67  3.000
 O43  H31  C33  C32  109.18  3.000
 O43  O34  C33  C32  112.24  3.000
 O43  C35  O34  C33  112.01  3.000
 O43  H34  C35  H33  107.46  3.000
 O43  H34  C35  C36  110.66  3.000
 O43  H33  C35  C36  109.35  3.000
 O43  H34  C35  O34  106.98  3.000
 O43  H33  C35  O34  110.31  3.000
 O43  C36  C35  O34  111.98  3.000
 O43  H36  C36  H35  107.12  3.000
 O43  H36  C36  C35  109.21  3.000
 O43  H35  C36  C35  109.39  3.000
 O43  H36  C36  C31  110.87  3.000
 O43  H35  C36  C31  109.61  3.000
 O43  C35  C36  C31  110.56  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
 O43  CONST_01  C10  C09  C08  C07     0.00   0.0  0
 O43  CONST_02  C10  C11  C12  C07     0.00   0.0  0
 O43  CONST_03  C11  C12  C07  C08     0.00   0.0  0
 O43  CONST_04  C11  C10  C09  C08     0.00   0.0  0
 O43  CONST_05  C13  C10  C09  C08   180.00   0.0  0
 O43  CONST_06  C12  C07  C08  C09     0.00   0.0  0
 O43  CONST_07  C12  C11  C10  C09     0.00   0.0  0
 O43  CONST_10  N18  N17  C13  C10     0.00   0.0  0
 O43  CONST_11  C16  N17  C13  C10   180.00   0.0  0
 O43  CONST_12  N15  C14  C13  C10   180.00   0.0  0
 O43  CONST_15  C13  C10  C11  C12   180.00   0.0  0
 O43  CONST_16  C19  N18  N17  C13   180.00   0.0  0
 O43  CONST_17  N15  C16  N17  C13     0.00   0.0  0
 O43  CONST_18  C28  C16  N17  C13   180.00   0.0  0
 O43  CONST_19  C16  N15  C14  C13     0.00   0.0  0
 O43  CONST_20  N18  N17  C13  C14   180.00   0.0  0
 O43  CONST_21  C16  N17  C13  C14     0.00   0.0  0
 O43  CONST_22  N17  C16  N15  C14     0.00   0.0  0
 O43  CONST_23  C28  C16  N15  C14   180.00   0.0  0
 O43  CONST_24  N17  C13  C14  N15     0.00   0.0  0
 O43  CONST_25  N18  N17  C16  N15   180.00   0.0  0
 O43  CONST_26  C27  C28  C16  N15   180.00   0.0  0
 O43  CONST_27  C19  N18  N17  C16     0.00   0.0  0
 O43  CONST_28  C19  C27  C28  C16     0.00   0.0  0
 O43  CONST_29  C27  C19  N18  N17     0.00   0.0  0
 O43  CONST_30  C27  C28  C16  N17     0.00   0.0  0
 O43  CONST_31  C28  C16  N17  N18     0.00   0.0  0
 O43  CONST_32  C28  C27  C19  N18     0.00   0.0  0
 O43  CONST_33  C09  C08  C07  C02   180.00   0.0  0
 O43  CONST_34  C11  C12  C07  C02   180.00   0.0  0
 O43  CONST_35  N29  C28  C16  N15     0.00   0.0  0
 O43  CONST_36  N20  C19  N18  N17   180.00   0.0  0
 O43  CONST_37  N29  C28  C16  N17   180.00   0.0  0
 O43  CONST_38  N29  C28  C27  C19   180.00   0.0  0
 O43  CONST_39  C28  C27  C19  N20   180.00   0.0  0
 O43  CONST_40  C21  N20  C19  N18     0.00   0.0  0
 O43  CONST_41  C27  C19  N20  C21   180.00   0.0  0
 O43  CONST_42  H8   C09  C08  C07   180.00   0.0  0
 O43  CONST_43  H9   C11  C12  C07   180.00   0.0  0
 O43  CONST_44  H10  C12  C07  C08   180.00   0.0  0
 O43  CONST_45  H7   C08  C09  C10   180.00   0.0  0
 O43  CONST_46  H11  C14  C13  C10     0.00   0.0  0
 O43  CONST_47  H24  C27  C28  C16   180.00   0.0  0
 O43  CONST_48  C07  C02  N03  C04   180.00   0.0  0
 O43  CONST_49  C30  N29  C28  C16   180.00   0.0  0
 O43  CONST_50  C30  N29  C28  C27     0.00   0.0  0
 O43  CONST_51  H25  N29  C28  C16     0.00   0.0  0
 O43  CONST_52  H12  N20  C19  N18   180.00   0.0  0
 O43  CONST_53  C04  N03  C02  O01     0.00   0.0  0
 O43  CONST_54  H1   N03  C02  C07     0.00   0.0  0
 O43  Var_01    C24  C25  C26  C21   -56.78  30.0  1
 O43  Var_02    C24  C23  C22  C21    55.56  30.0  1
 O43  Var_03    C25  C24  C23  C22   -54.34  30.0  1
 O43  Var_04    C26  C25  C24  C23    54.94  30.0  1
 O43  Var_05    O34  C35  C36  C31    56.47  30.0  1
 O43  Var_06    O34  C33  C32  C31   -56.01  30.0  1
 O43  Var_07    C36  C35  O34  C33   -59.40  30.0  1
 O43  Var_08    C05  C06  C04  N03   106.91  30.0  1
 O43  Var_09    H3   C05  C06  C04  -107.70  30.0  1
 O43  Var_10    C08  C07  C02  O01   -23.09  30.0  2
 O43  Var_11    C06  C04  N03  C02    76.30  30.0  2
 O43  Var_12    C31  C30  N29  C28  -170.02  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
 O43  chir_02  C21  C26  C22  N20  negativ
 O43  chir_03  C31  C30  C36  C32  positiv
 O43  chir_04  C04  C06  C05  N03  both

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
 O43  plan-1  C02  0.020
 O43  plan-1  C07  0.020
 O43  plan-1  C08  0.020
 O43  plan-1  C09  0.020
 O43  plan-1  C10  0.020
 O43  plan-1  C11  0.020
 O43  plan-1  C12  0.020
 O43  plan-1  C13  0.020
 O43  plan-1  H7   0.020
 O43  plan-1  H8   0.020
 O43  plan-1  H9   0.020
 O43  plan-1  H10  0.020
 O43  plan-2  O01  0.020
 O43  plan-2  C02  0.020
 O43  plan-2  N03  0.020
 O43  plan-2  C04  0.020
 O43  plan-2  C07  0.020
 O43  plan-2  H1   0.020
 O43  plan-3  C19  0.020
 O43  plan-3  N20  0.020
 O43  plan-3  C21  0.020
 O43  plan-3  H12  0.020
 O43  plan-4  C10  0.020
 O43  plan-4  C13  0.020
 O43  plan-4  C14  0.020
 O43  plan-4  N15  0.020
 O43  plan-4  C16  0.020
 O43  plan-4  N17  0.020
 O43  plan-4  N18  0.020
 O43  plan-4  C19  0.020
 O43  plan-4  N20  0.020
 O43  plan-4  C27  0.020
 O43  plan-4  C28  0.020
 O43  plan-4  N29  0.020
 O43  plan-4  H11  0.020
 O43  plan-4  H24  0.020
 O43  plan-5  C28  0.020
 O43  plan-5  N29  0.020
 O43  plan-5  C30  0.020
 O43  plan-5  H25  0.020

