# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 05:18:27 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)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
 A0L  A0L  2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one  ligand  75  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A0L
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
 A0L  C10  C  CR5   0   0.548  -3.8862   2.3829  -0.0804
 A0L  C15  C  CT    0  -0.210  -3.0131   5.7740  -0.4840
 A0L  C17  C  CH3   0  -0.636  -2.8544   5.8789  -2.0057
 A0L  C24  C  CR16  0  -0.271   0.6653   0.1966  -0.7926
 A0L  C26  C  CR6   0   0.027   3.0402  -0.2148  -0.6480
 A0L  C28  C  CR16  0  -0.281   1.6500  -1.5552  -2.0923
 A0L  C01  C  CH3   0  -0.662  -0.3019  -6.4883   1.7562
 A0L  C02  C  CH2   0  -0.428  -0.1639  -5.4456   0.6566
 A0L  C03  C  CH2   0  -0.399  -1.2407  -4.3696   0.7280
 A0L  C05  C  CR6   0   0.538  -2.0197  -2.1895  -0.3274
 A0L  C07  C  CR6   0   0.232  -3.7941  -1.1222   0.6632
 A0L  C08  C  CR6   0  -0.146  -3.7373  -0.0867  -0.2200
 A0L  C09  C  CH2   0  -0.631  -4.6420   1.1074  -0.1971
 A0L  C12  C  CR5   0   0.370  -3.1421   4.3233  -0.1277
 A0L  C16  C  CH3   0  -0.643  -1.8006   6.3956   0.2064
 A0L  C18  C  CH3   0  -0.638  -4.2911   6.4981  -0.0466
 A0L  C19  C  CR6   0   0.612  -2.7478  -0.0964  -1.2568
 A0L  C23  C  CR6   0   0.086   0.5177  -0.8509  -1.6962
 A0L  C25  C  CR16  0  -0.272   1.9127   0.5105  -0.2752
 A0L  C27  C  CR16  0  -0.278   2.8963  -1.2418  -1.5769
 A0L  C29  C  CR6   0   0.118   4.3671   0.0988  -0.0769
 A0L  C30  C  CR6   0   0.013   5.1337  -0.8698   0.5824
 A0L  C31  C  CR16  0  -0.255   6.4149  -0.5698   1.0398
 A0L  C32  C  CR16  0  -0.254   6.9357   0.7024   0.8726
 A0L  C33  C  CR16  0  -0.229   6.1719   1.6786   0.2482
 A0L  C34  C  CR16  0  -0.296   4.9035   1.3758  -0.2234
 A0L  C35  C  CR5   0   0.366   4.5928  -2.2035   0.8610
 A0L  C38  C  CR5   0   0.664   4.4430  -4.4001   0.9663
 A0L  N06  N  N     0  -0.470  -2.9326  -2.1710   0.5898
 A0L  N11  N  N     0  -0.461  -4.1549   3.5323  -0.5980
 A0L  N13  N  N     0  -0.161  -2.3076   3.6905   0.6359
 A0L  N21  N  NR6   0  -0.548  -1.8922  -1.1989  -1.2552
 A0L  N36  N  N     0  -0.143   3.4846  -2.4271   1.4705
 A0L  N40  N  NR15  0  -0.685   5.2233  -3.3667   0.5409
 A0L  O14  O  O     0  -0.332  -2.7986   2.4082   0.6755
 A0L  O20  O  O     0  -0.483  -2.6259   0.7988  -2.0840
 A0L  O37  O  O     0  -0.368   3.3731  -3.8082   1.5367
 A0L  O39  O  O     0  -0.453   4.6006  -5.5876   0.8881
 A0L  H1   H  HCH3  0   0.234  -1.9547   5.3636  -2.3460
 A0L  H2   H  HCH3  0   0.237  -3.7104   5.4513  -2.5283
 A0L  H3   H  HCH3  0   0.236  -2.7720   6.9269  -2.2992
 A0L  H4   H  HCH2  0   0.310  -1.1150  -0.5454  -3.0513
 A0L  H5   H  HCH2  0   0.293  -0.7885  -2.2239  -2.7041
 A0L  H6   H  HCR6  0   0.247  -0.1917   0.7722  -0.4647
 A0L  H7   H  HCR6  0   0.261   1.5588  -2.3682  -2.8027
 A0L  H8   H  HCH3  0   0.218  -1.2556  -7.0149   1.6883
 A0L  H9   H  HCH3  0   0.228   0.4920  -7.2331   1.6980
 A0L  H10  H  HCH3  0   0.217  -0.2517  -6.0275   2.7445
 A0L  H11  H  HCH2  0   0.216   0.8218  -4.9751   0.7238
 A0L  H12  H  HCH2  0   0.216  -0.1984  -5.9367  -0.3208
 A0L  H13  H  HCH2  0   0.224  -2.2295  -4.8276   0.6504
 A0L  H14  H  HCH2  0   0.224  -1.2049  -3.8809   1.7045
 A0L  H15  H  HCH2  0   0.273  -0.0370  -2.9374  -0.3191
 A0L  H16  H  HCH2  0   0.277  -1.1236  -3.8240  -1.3504
 A0L  H19  H  HCH2  0   0.310  -5.3432   1.0482   0.6373
 A0L  H20  H  HCH2  0   0.306  -5.2462   1.1658  -1.1046
 A0L  H21  H  HCH3  0   0.234  -0.8700   5.9214  -0.1076
 A0L  H22  H  HCH3  0   0.236  -1.7380   7.4539  -0.0505
 A0L  H23  H  HCH3  0   0.234  -1.8689   6.3212   1.2923
 A0L  H24  H  HCH3  0   0.237  -4.2241   7.5542  -0.3120
 A0L  H25  H  HCH3  0   0.237  -5.1743   6.0838  -0.5328
 A0L  H26  H  HCH3  0   0.235  -4.4345   6.4330   1.0332
 A0L  H27  H  HCR6  0   0.258   2.0021   1.3122   0.4471
 A0L  H28  H  HCR6  0   0.258   3.7615  -1.8077  -1.9010
 A0L  H29  H  HCR6  0   0.275   6.9962  -1.3259   1.5524
 A0L  H30  H  HCR6  0   0.271   7.9279   0.9314   1.2366
 A0L  H31  H  HCR6  0   0.271   6.5675   2.6771   0.1170
 A0L  H32  H  HCR6  0   0.266   4.3284   2.1347  -0.7383
 A0L  H33  H  HCH3  0   0.267  -4.6091  -2.0513   2.4029
 A0L  H34  H  HCH3  0   0.260  -4.7581  -0.2915   2.3981
 A0L  H35  H  HCH3  0   0.265  -5.8122  -1.2626   1.3826
 A0L  H17  H  HNR5  0   0.451   6.0869  -3.4672   0.0277
 A0L  C41  C  CH3   0  -0.760  -4.7965  -1.1848   1.7737
 A0L  C22  C  CH2   0  -0.402  -0.8280  -1.2317  -2.2577
 A0L  C04  C  CH2   0  -0.558  -1.0549  -3.3359  -0.3720

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
 A0L  C41  C07  single    1.497  0.020  1.497
 A0L  C17  C15  single    1.534  0.020  1.534
 A0L  C01  C02  single    1.522  0.020  1.522
 A0L  C07  N06  single    1.359  0.020  1.359
 A0L  C07  C08  double    1.362  0.020  1.362
 A0L  N06  C05  double    1.294  0.020  1.294
 A0L  C03  C02  single    1.524  0.020  1.524
 A0L  C03  C04  single    1.521  0.020  1.521
 A0L  C15  C16  single    1.528  0.020  1.528
 A0L  C15  C12  single    1.499  0.020  1.499
 A0L  C15  C18  single    1.533  0.020  1.533
 A0L  C12  N13  aromatic  1.296  0.020  1.296
 A0L  C12  N11  aromatic  1.368  0.020  1.368
 A0L  N13  O14  aromatic  1.374  0.020  1.374
 A0L  N11  C10  aromatic  1.289  0.020  1.289
 A0L  O14  C10  aromatic  1.325  0.020  1.325
 A0L  C10  C09  single    1.487  0.020  1.487
 A0L  C09  C08  single    1.498  0.020  1.498
 A0L  C08  C19  single    1.433  0.020  1.433
 A0L  C05  C04  single    1.499  0.020  1.499
 A0L  C05  N21  single    1.363  0.020  1.363
 A0L  C19  N21  single    1.396  0.020  1.396
 A0L  C19  O20  double    1.225  0.020  1.225
 A0L  N21  C22  single    1.462  0.020  1.462
 A0L  C28  C27  aromatic  1.385  0.020  1.385
 A0L  C28  C23  aromatic  1.391  0.020  1.391
 A0L  C27  C26  aromatic  1.392  0.020  1.392
 A0L  N36  O37  single    1.387  0.020  1.387
 A0L  N36  C35  double    1.284  0.020  1.284
 A0L  C22  C23  single    1.507  0.020  1.507
 A0L  C23  C24  aromatic  1.391  0.020  1.391
 A0L  O37  C38  single    1.349  0.020  1.349
 A0L  C26  C29  single    1.478  0.020  1.478
 A0L  C26  C25  aromatic  1.391  0.020  1.391
 A0L  C29  C30  aromatic  1.400  0.020  1.400
 A0L  C29  C34  aromatic  1.393  0.020  1.393
 A0L  C35  C30  single    1.466  0.020  1.466
 A0L  C35  N40  single    1.361  0.020  1.361
 A0L  C30  C31  aromatic  1.393  0.020  1.393
 A0L  C34  C33  aromatic  1.387  0.020  1.387
 A0L  C31  C32  aromatic  1.385  0.020  1.385
 A0L  C33  C32  aromatic  1.388  0.020  1.388
 A0L  C24  C25  aromatic  1.387  0.020  1.387
 A0L  C38  N40  single    1.363  0.020  1.363
 A0L  C38  O39  double    1.200  0.020  1.200
 A0L  C17  H1   single    0.970  0.020  1.090
 A0L  C17  H2   single    0.970  0.020  1.090
 A0L  C17  H3   single    0.970  0.020  1.090
 A0L  C22  H4   single    0.970  0.020  1.090
 A0L  C22  H5   single    0.970  0.020  1.090
 A0L  C24  H6   single    0.930  0.020  1.080
 A0L  C28  H7   single    0.930  0.020  1.080
 A0L  C01  H8   single    0.970  0.020  1.090
 A0L  C01  H9   single    0.970  0.020  1.090
 A0L  C01  H10  single    0.970  0.020  1.090
 A0L  C02  H11  single    0.970  0.020  1.090
 A0L  C02  H12  single    0.970  0.020  1.090
 A0L  C03  H13  single    0.970  0.020  1.090
 A0L  C03  H14  single    0.970  0.020  1.090
 A0L  C04  H15  single    0.970  0.020  1.090
 A0L  C04  H16  single    0.970  0.020  1.090
 A0L  C09  H19  single    0.970  0.020  1.090
 A0L  C09  H20  single    0.970  0.020  1.090
 A0L  C16  H21  single    0.970  0.020  1.090
 A0L  C16  H22  single    0.970  0.020  1.090
 A0L  C16  H23  single    0.970  0.020  1.090
 A0L  C18  H24  single    0.970  0.020  1.090
 A0L  C18  H25  single    0.970  0.020  1.090
 A0L  C18  H26  single    0.970  0.020  1.090
 A0L  C25  H27  single    0.930  0.020  1.080
 A0L  C27  H28  single    0.930  0.020  1.080
 A0L  C31  H29  single    0.930  0.020  1.080
 A0L  C32  H30  single    0.930  0.020  1.080
 A0L  C33  H31  single    0.930  0.020  1.080
 A0L  C34  H32  single    0.930  0.020  1.080
 A0L  C41  H33  single    0.970  0.020  1.090
 A0L  C41  H34  single    0.970  0.020  1.090
 A0L  C41  H35  single    0.970  0.020  1.090
 A0L  N40  H17  single    0.860  0.020  1.020

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
 A0L  O14  C10  N11  112.54  3.000
 A0L  O14  C10  C09  118.58  3.000
 A0L  N11  C10  C09  128.86  3.000
 A0L  C18  C15  C16  109.92  3.000
 A0L  C18  C15  C12  108.52  3.000
 A0L  C16  C15  C12  110.77  3.000
 A0L  C18  C15  C17  109.71  3.000
 A0L  C12  C15  C17  108.11  3.000
 A0L  C16  C15  C17  109.79  3.000
 A0L  H3   C17  H2   107.88  3.000
 A0L  H3   C17  H1   107.90  3.000
 A0L  H2   C17  H1   108.22  3.000
 A0L  H3   C17  C15  109.89  3.000
 A0L  H2   C17  C15  111.56  3.000
 A0L  H1   C17  C15  111.25  3.000
 A0L  H6   C24  C25  118.58  3.000
 A0L  H6   C24  C23  120.86  3.000
 A0L  C25  C24  C23  120.55  3.000
 A0L  C29  C26  C27  120.47  3.000
 A0L  C29  C26  C25  120.88  3.000
 A0L  C27  C26  C25  118.66  3.000
 A0L  H7   C28  C27  119.32  3.000
 A0L  H7   C28  C23  119.87  3.000
 A0L  C27  C28  C23  120.80  3.000
 A0L  H10  C01  H9   107.65  3.000
 A0L  H10  C01  H8   107.47  3.000
 A0L  H9   C01  H8   107.67  3.000
 A0L  H10  C01  C02  111.15  3.000
 A0L  H9   C01  C02  111.32  3.000
 A0L  H8   C01  C02  111.40  3.000
 A0L  H12  C02  H11  106.03  3.000
 A0L  H12  C02  C03  109.66  3.000
 A0L  H11  C02  C03  109.27  3.000
 A0L  H12  C02  C01  109.57  3.000
 A0L  H11  C02  C01  109.38  3.000
 A0L  C03  C02  C01  112.70  3.000
 A0L  H14  C03  H13  106.30  3.000
 A0L  H14  C03  C04  109.78  3.000
 A0L  H13  C03  C04  110.13  3.000
 A0L  H14  C03  C02  109.54  3.000
 A0L  H13  C03  C02  109.89  3.000
 A0L  C04  C03  C02  111.08  3.000
 A0L  N21  C05  N06  122.54  3.000
 A0L  N21  C05  C04  118.38  3.000
 A0L  N06  C05  C04  119.08  3.000
 A0L  N06  C07  C41  115.60  3.000
 A0L  N06  C07  C08  121.68  3.000
 A0L  C41  C07  C08  122.72  3.000
 A0L  C19  C08  C09  115.68  3.000
 A0L  C19  C08  C07  119.52  3.000
 A0L  C09  C08  C07  124.80  3.000
 A0L  H20  C09  H19  106.43  3.000
 A0L  H20  C09  C08  111.36  3.000
 A0L  H19  C09  C08  110.88  3.000
 A0L  H20  C09  C10  107.49  3.000
 A0L  H19  C09  C10  108.24  3.000
 A0L  C08  C09  C10  112.20  3.000
 A0L  N13  C12  N11  113.37  3.000
 A0L  N11  C12  C15  122.77  3.000
 A0L  N13  C12  C15  123.85  3.000
 A0L  H23  C16  H22  107.71  3.000
 A0L  H23  C16  H21  108.09  3.000
 A0L  H22  C16  H21  107.76  3.000
 A0L  H23  C16  C15  111.87  3.000
 A0L  H22  C16  C15  109.51  3.000
 A0L  H21  C16  C15  111.73  3.000
 A0L  H26  C18  H25  108.19  3.000
 A0L  H26  C18  H24  107.85  3.000
 A0L  H25  C18  H24  108.01  3.000
 A0L  H26  C18  C15  111.34  3.000
 A0L  H25  C18  C15  111.64  3.000
 A0L  H24  C18  C15  109.68  3.000
 A0L  O20  C19  N21  121.14  3.000
 A0L  O20  C19  C08  123.52  3.000
 A0L  N21  C19  C08  115.33  3.000
 A0L  C28  C23  C24  118.67  3.000
 A0L  C24  C23  C22  121.80  3.000
 A0L  C28  C23  C22  119.53  3.000
 A0L  H27  C25  C26  119.86  3.000
 A0L  H27  C25  C24  119.40  3.000
 A0L  C26  C25  C24  120.73  3.000
 A0L  H28  C27  C28  119.29  3.000
 A0L  H28  C27  C26  120.16  3.000
 A0L  C28  C27  C26  120.55  3.000
 A0L  C34  C29  C30  118.23  3.000
 A0L  C34  C29  C26  119.97  3.000
 A0L  C30  C29  C26  121.78  3.000
 A0L  C35  C30  C31  118.22  3.000
 A0L  C31  C30  C29  120.61  3.000
 A0L  C35  C30  C29  121.12  3.000
 A0L  H29  C31  C32  119.79  3.000
 A0L  H29  C31  C30  119.92  3.000
 A0L  C32  C31  C30  120.27  3.000
 A0L  H30  C32  C33  120.50  3.000
 A0L  H30  C32  C31  119.93  3.000
 A0L  C33  C32  C31  119.57  3.000
 A0L  H31  C33  C34  119.65  3.000
 A0L  H31  C33  C32  120.16  3.000
 A0L  C34  C33  C32  120.19  3.000
 A0L  H32  C34  C33  119.64  3.000
 A0L  H32  C34  C29  119.22  3.000
 A0L  C33  C34  C29  121.11  3.000
 A0L  N40  C35  N36  111.25  3.000
 A0L  N40  C35  C30  124.18  3.000
 A0L  N36  C35  C30  124.54  3.000
 A0L  O39  C38  O37  124.45  3.000
 A0L  O39  C38  N40  130.88  3.000
 A0L  O37  C38  N40  104.67  3.000
 A0L  C07  N06  C05  119.76  3.000
 A0L  C12  N11  C10  102.90  3.000
 A0L  O14  N13  C12  104.04  3.000
 A0L  C19  N21  C05  121.17  3.000
 A0L  C19  N21  C22  117.59  3.000
 A0L  C05  N21  C22  121.22  3.000
 A0L  O37  N36  C35  105.38  3.000
 A0L  H17  N40  C38  124.95  3.000
 A0L  H17  N40  C35  126.93  3.000
 A0L  C38  N40  C35  108.02  3.000
 A0L  N13  O14  C10  107.14  3.000
 A0L  N36  O37  C38  110.67  3.000
 A0L  H35  C41  H34  107.24  3.000
 A0L  H35  C41  H33  108.13  3.000
 A0L  H34  C41  H33  108.38  3.000
 A0L  H35  C41  C07  111.12  3.000
 A0L  H34  C41  C07  111.52  3.000
 A0L  H33  C41  C07  110.31  3.000
 A0L  H5   C22  H4   106.59  3.000
 A0L  H5   C22  N21  109.15  3.000
 A0L  H4   C22  N21  107.10  3.000
 A0L  H5   C22  C23  110.52  3.000
 A0L  H4   C22  C23  110.36  3.000
 A0L  N21  C22  C23  112.88  3.000
 A0L  H16  C04  H15  105.29  3.000
 A0L  H16  C04  C05  109.08  3.000
 A0L  H15  C04  C05  108.59  3.000
 A0L  H16  C04  C03  109.60  3.000
 A0L  H15  C04  C03  109.03  3.000
 A0L  C05  C04  C03  114.81  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
 A0L  CONST_01  N13  C12  N11  C10     0.00   0.0  0
 A0L  CONST_02  C12  N13  O14  C10     0.00   0.0  0
 A0L  CONST_03  C27  C28  C23  C24     0.00   0.0  0
 A0L  CONST_04  C27  C26  C25  C24     0.00   0.0  0
 A0L  CONST_05  C29  C26  C25  C24   180.00   0.0  0
 A0L  CONST_06  C23  C28  C27  C26     0.00   0.0  0
 A0L  CONST_07  C31  C30  C29  C26   180.00   0.0  0
 A0L  CONST_08  C33  C34  C29  C26   180.00   0.0  0
 A0L  CONST_09  C23  C24  C25  C26     0.00   0.0  0
 A0L  CONST_10  C29  C26  C27  C28   180.00   0.0  0
 A0L  CONST_11  C25  C26  C27  C28     0.00   0.0  0
 A0L  CONST_12  C25  C24  C23  C28     0.00   0.0  0
 A0L  CONST_13  O14  C10  N11  C12     0.00   0.0  0
 A0L  CONST_18  C32  C31  C30  C29     0.00   0.0  0
 A0L  CONST_19  C32  C33  C34  C29     0.00   0.0  0
 A0L  CONST_20  C33  C34  C29  C30     0.00   0.0  0
 A0L  CONST_21  C33  C32  C31  C30     0.00   0.0  0
 A0L  CONST_22  C34  C29  C30  C31     0.00   0.0  0
 A0L  CONST_23  C34  C33  C32  C31     0.00   0.0  0
 A0L  CONST_24  O14  N13  C12  N11     0.00   0.0  0
 A0L  CONST_25  N13  O14  C10  N11     0.00   0.0  0
 A0L  CONST_26  C35  C30  C29  C26     0.00   0.0  0
 A0L  CONST_27  C35  C30  C31  C32   180.00   0.0  0
 A0L  CONST_28  C35  C30  C29  C34   180.00   0.0  0
 A0L  CONST_29  C08  C19  N21  C05     0.00   0.0  0
 A0L  CONST_30  N21  C05  N06  C07     0.00   0.0  0
 A0L  CONST_31  N06  C05  N21  C19     0.00   0.0  0
 A0L  CONST_32  O37  N36  C35  C30   180.00   0.0  0
 A0L  CONST_33  C38  N40  C35  C30   180.00   0.0  0
 A0L  CONST_34  C38  O37  N36  C35     0.00   0.0  0
 A0L  CONST_35  O37  C38  N40  C35     0.00   0.0  0
 A0L  CONST_36  N36  C35  N40  C38     0.00   0.0  0
 A0L  CONST_37  N40  C38  O37  N36     0.00   0.0  0
 A0L  CONST_38  O37  N36  C35  N40     0.00   0.0  0
 A0L  CONST_39  C15  C12  N11  C10   180.00   0.0  0
 A0L  CONST_40  O14  N13  C12  C15   180.00   0.0  0
 A0L  CONST_41  C27  C28  C23  C22   180.00   0.0  0
 A0L  CONST_42  C25  C24  C23  C22   180.00   0.0  0
 A0L  CONST_43  C12  N11  C10  C09   180.00   0.0  0
 A0L  CONST_44  N13  O14  C10  C09   180.00   0.0  0
 A0L  CONST_45  N06  C05  N21  C22   180.00   0.0  0
 A0L  CONST_46  C08  C19  N21  C22   180.00   0.0  0
 A0L  CONST_47  C07  N06  C05  C04   180.00   0.0  0
 A0L  CONST_48  C19  N21  C05  C04   180.00   0.0  0
 A0L  CONST_49  O20  C19  N21  C05   180.00   0.0  0
 A0L  CONST_50  H7   C28  C23  C24   180.00   0.0  0
 A0L  CONST_51  H32  C34  C29  C26     0.00   0.0  0
 A0L  CONST_52  H6   C24  C25  C26   180.00   0.0  0
 A0L  CONST_53  H28  C27  C28  C23   180.00   0.0  0
 A0L  CONST_54  H27  C25  C24  C23   180.00   0.0  0
 A0L  CONST_55  H29  C31  C30  C29   180.00   0.0  0
 A0L  CONST_56  H31  C33  C34  C29   180.00   0.0  0
 A0L  CONST_57  H30  C32  C31  C30   180.00   0.0  0
 A0L  CONST_58  H17  N40  C35  C30     0.00   0.0  0
 A0L  CONST_59  C04  C05  N21  C22     0.00   0.0  0
 A0L  CONST_60  O20  C19  N21  C22     0.00   0.0  0
 A0L  Var_01    N36  C35  C30  C29   -53.29  30.0  2
 A0L  Var_02    C07  C08  C09  C10   122.34  30.0  3
 A0L  Var_03    N21  C22  C23  C24   -41.13  30.0  1
 A0L  Var_04    C23  C22  N21  C05   -76.20  30.0  3
 A0L  Var_05    N11  C10  C09  C08   145.40  30.0  2
 A0L  Var_06    N13  C12  C15  C17   118.62  30.0  2
 A0L  Var_07    N06  C05  C04  C03    -1.55  30.0  1
 A0L  Var_08    H33  C41  C07  C08  -175.29  30.0  3
 A0L  Var_09    C05  C04  C03  C02  -176.34  30.0  3
 A0L  Var_10    H1   C17  C15  C12   -61.36  30.0  3
 A0L  Var_11    H21  C16  C15  C12    61.82  30.0  3
 A0L  Var_12    H24  C18  C15  C12  -179.08  30.0  3
 A0L  Var_13    C04  C03  C02  C01   179.07  30.0  1
 A0L  Var_14    H8   C01  C02  C03    61.14  30.0  3

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
 A0L  plan-1  C10  0.020
 A0L  plan-1  C15  0.020
 A0L  plan-1  C09  0.020
 A0L  plan-1  C12  0.020
 A0L  plan-1  N11  0.020
 A0L  plan-1  N13  0.020
 A0L  plan-1  O14  0.020
 A0L  plan-2  C30  0.020
 A0L  plan-2  C35  0.020
 A0L  plan-2  C38  0.020
 A0L  plan-2  N36  0.020
 A0L  plan-2  N40  0.020
 A0L  plan-2  O37  0.020
 A0L  plan-2  O39  0.020
 A0L  plan-2  H17  0.020
 A0L  plan-3  C24  0.020
 A0L  plan-3  C26  0.020
 A0L  plan-3  C28  0.020
 A0L  plan-3  C23  0.020
 A0L  plan-3  C25  0.020
 A0L  plan-3  C27  0.020
 A0L  plan-3  C29  0.020
 A0L  plan-3  H6   0.020
 A0L  plan-3  H7   0.020
 A0L  plan-3  H27  0.020
 A0L  plan-3  H28  0.020
 A0L  plan-3  C22  0.020
 A0L  plan-4  C05  0.020
 A0L  plan-4  C07  0.020
 A0L  plan-4  C08  0.020
 A0L  plan-4  C09  0.020
 A0L  plan-4  C19  0.020
 A0L  plan-4  N06  0.020
 A0L  plan-4  N21  0.020
 A0L  plan-4  O20  0.020
 A0L  plan-4  C41  0.020
 A0L  plan-4  C22  0.020
 A0L  plan-4  C04  0.020
 A0L  plan-5  C26  0.020
 A0L  plan-5  C29  0.020
 A0L  plan-5  C30  0.020
 A0L  plan-5  C31  0.020
 A0L  plan-5  C32  0.020
 A0L  plan-5  C33  0.020
 A0L  plan-5  C34  0.020
 A0L  plan-5  C35  0.020
 A0L  plan-5  H29  0.020
 A0L  plan-5  H30  0.020
 A0L  plan-5  H31  0.020
 A0L  plan-5  H32  0.020

