# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 02:03:21 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1cc(cc(Oc2cccc(Cl)c2)c1C(O)=O)[C@H](N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O)c5ccccc5
#
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
 43N  43N  '2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid'  ligand  74  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_43N
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
 43N  C1   C   CH3    0  -0.683   1.8519   1.8252  -6.1530
 43N  C2   C   CH2    0  -0.280   1.4422   0.9808  -4.9601
 43N  C7   C   CR16   0  -0.393   0.5008   0.1956  -0.0175
 43N  C8   C   CR6    0   0.305   1.1645   1.4084  -0.1309
 43N  C9   C   CR6    0  -0.254   1.5470   1.9626  -1.3444
 43N  C10  C   C      0   0.399   2.2641   3.3048  -1.4254
 43N  C14  C   CR6    0   0.372   2.4219   1.5663   1.8495
 43N  C15  C   CR16   0  -0.329   2.5564   2.1694   3.0988
 43N  C16  C   CR16   0  -0.253   3.5135   1.7053   3.9837
 43N  C19  C   CR16   0  -0.292   3.2507   0.5059   1.4915
 43N  C21  C   CH1    0  -0.164  -0.3805  -1.9111  -1.0949
 43N  C22  C   CR6    0   0.120   0.7807  -2.8726  -0.9128
 43N  C24  C   CR16   0  -0.241   2.3106  -4.4889  -1.8572
 43N  C27  C   CR16   0  -0.275   1.4756  -2.9500   0.2936
 43N  C30  C   CH2    0  -0.448  -2.7704  -3.5061   1.3353
 43N  C31  C   CH2    0  -0.439  -3.9318  -2.5226   1.2698
 43N  C32  C   CH1    0  -0.092  -3.3672  -1.1348   1.0052
 43N  C33  C   CH2    0  -0.279  -2.4774  -1.1159  -0.2354
 43N  C35  C   CR16   0   0.052  -4.3366   0.8908   1.9714
 43N  C25  C   CR16   0  -0.273   3.0013  -4.5536  -0.6563
 43N  C26  C   CR16   0  -0.233   2.5774  -3.7815   0.4203
 43N  C23  C   CR16   0  -0.321   1.2069  -3.6523  -1.9811
 43N  C17  C   CR16   0  -0.245   4.3453   0.6415   3.6548
 43N  C5   C   CR16   0  -0.428   0.5559   0.0070  -2.4053
 43N  C6   C   CR6    0   0.123   0.2076  -0.5152  -1.1698
 43N  C4   C   CR6    0   0.367   1.2235   1.2347  -2.5199
 43N  C18  C   CR6    0  -0.029   4.1926   0.0623   2.4073
 43N  C36  C   CR6    0  -0.181  -5.2178   1.8992   2.0973
 43N  C37  C   CR6    0   0.555  -6.2966   1.9764   1.1360
 43N  C40  C   CR6    0   0.739  -5.3792  -0.0533   0.0489
 43N  C29  C   CH2    0  -0.284  -1.8673  -3.3921   0.1167
 43N  C42  C   CH3    0  -0.707  -5.1359   2.9279   3.1767
 43N  N39  N   NR16   0  -0.731  -6.2771   0.9763   0.1827
 43N  N34  N   NR6    0  -0.549  -4.3843  -0.0717   0.9963
 43N  N28  N   NT     0  -0.429  -1.3635  -2.0315  -0.0293
 43N  N3   N   NH1    0  -0.690   1.5364   1.7551  -3.7457
 43N  O11  O   O      0  -0.606   3.2002   3.3747  -2.2569
 43N  O12  O   OC    -1  -0.568   1.8653   4.2172  -0.6897
 43N  CL   CL  CL     0  -0.125   5.2076  -1.2728   1.9615
 43N  H1   H   HCH3   0   0.237   1.7735   1.2455  -7.0720
 43N  H2   H   HCH3   0   0.230   1.2119   2.7025  -6.2496
 43N  H3   H   HCH3   0   0.227   2.8851   2.1664  -6.0635
 43N  H4   H   HCH2   0   0.224   0.4126   0.6412  -5.1011
 43N  H5   H   HCH2   0   0.211   2.0644   0.0757  -4.9171
 43N  H6   H   HCR6   0   0.260   0.2222  -0.1857   0.9561
 43N  H7   H   HCR6   0   0.272   1.9112   2.9952   3.3692
 43N  H8   H   HCR6   0   0.270   3.6119   2.1742   4.9538
 43N  H9   H   HCR6   0   0.296   3.1662   0.0238   0.5277
 43N  H10  H   HCH1   0   0.230  -0.8345  -2.1346  -2.0764
 43N  H11  H   HCR6   0   0.253   2.6268  -5.0901  -2.7001
 43N  H12  H   HCR6   0   0.247   1.1531  -2.3608   1.1428
 43N  H13  H   HCH2   0   0.225  -2.1742  -3.3217   2.2335
 43N  H14  H   HCH2   0   0.242  -3.1490  -4.5271   1.4081
 43N  H15  H   HCH2   0   0.239  -4.6158  -2.8126   0.4715
 43N  H16  H   HCH2   0   0.246  -4.4964  -2.5270   2.2048
 43N  H17  H   HCH1   0   0.262  -2.7155  -0.8852   1.8453
 43N  H18  H   HCH2   0   0.225  -3.0505  -1.3850  -1.1331
 43N  H19  H   HCH2   0   0.258  -2.0988  -0.1033  -0.3781
 43N  H20  H   HCR6   0   0.314  -3.5143   0.7877   2.6663
 43N  H21  H   HCR6   0   0.254   3.8631  -5.2008  -0.5576
 43N  H22  H   HCR6   0   0.247   3.1128  -3.8231   1.3601
 43N  H23  H   HCR6   0   0.247   0.6717  -3.6074  -2.9224
 43N  H24  H   HCR6   0   0.276   5.0846   0.2763   4.3533
 43N  H25  H   HCR6   0   0.251   0.3160  -0.5610  -3.2954
 43N  H26  H   HCH2   0   0.252  -1.0298  -4.0789   0.2327
 43N  H27  H   HCH2   0   0.196  -2.4162  -3.7108  -0.7863
 43N  H28  H   HCH3   0   0.247  -5.0516   3.9334   2.7623
 43N  H29  H   HCH3   0   0.247  -6.0258   2.9128   3.8073
 43N  H30  H   HCH3   0   0.247  -4.2712   2.7570   3.8159
 43N  H31  H   HNR6   0   0.423  -7.0140   0.9952  -0.5117
 43N  H33  H   HNH1   0   0.378   2.2966   2.4235  -3.7012
 43N  O38  O   O      0  -0.459  -7.1681   2.8281   1.1260
 43N  O13  O   O2     0  -0.497   1.4698   2.0742   1.0359
 43N  O41  O   O      0  -0.485  -5.4804  -0.8684  -0.8465

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
 43N  O38  C37  double    1.219  0.020  1.219
 43N  N39  C37  single    1.382  0.020  1.382
 43N  N39  C40  single    1.373  0.020  1.373
 43N  C37  C36  single    1.447  0.020  1.447
 43N  O41  C40  double    1.215  0.020  1.215
 43N  C40  N34  single    1.374  0.020  1.374
 43N  CL   C18  single    1.735  0.020  1.735
 43N  C36  C42  single    1.493  0.020  1.493
 43N  C36  C35  double    1.345  0.020  1.345
 43N  N34  C35  single    1.371  0.020  1.371
 43N  N34  C32  single    1.471  0.020  1.471
 43N  C17  C18  aromatic  1.384  0.020  1.384
 43N  C17  C16  aromatic  1.390  0.020  1.390
 43N  C18  C19  aromatic  1.387  0.020  1.387
 43N  C26  C25  aromatic  1.391  0.020  1.391
 43N  C26  C27  aromatic  1.386  0.020  1.386
 43N  C25  C24  aromatic  1.387  0.020  1.387
 43N  C27  C22  aromatic  1.394  0.020  1.394
 43N  C32  C33  single    1.527  0.020  1.527
 43N  C32  C31  single    1.521  0.020  1.521
 43N  C16  C15  aromatic  1.384  0.020  1.384
 43N  C19  C14  aromatic  1.393  0.020  1.393
 43N  C24  C23  aromatic  1.390  0.020  1.390
 43N  C33  N28  single    1.457  0.020  1.457
 43N  C31  C30  single    1.523  0.020  1.523
 43N  C15  C14  aromatic  1.394  0.020  1.394
 43N  C14  O13  single    1.351  0.020  1.351
 43N  C22  C23  aromatic  1.390  0.020  1.390
 43N  C22  C21  single    1.519  0.020  1.519
 43N  N28  C21  single    1.455  0.020  1.455
 43N  N28  C29  single    1.458  0.020  1.458
 43N  O13  C8   single    1.378  0.020  1.378
 43N  C7   C8   aromatic  1.387  0.020  1.387
 43N  C7   C6   aromatic  1.385  0.020  1.385
 43N  C21  C6   single    1.517  0.020  1.517
 43N  C30  C29  single    1.521  0.020  1.521
 43N  C8   C9   aromatic  1.388  0.020  1.388
 43N  C6   C5   aromatic  1.386  0.020  1.386
 43N  C9   C10  single    1.524  0.020  1.524
 43N  C9   C4   aromatic  1.420  0.020  1.420
 43N  C5   C4   aromatic  1.402  0.020  1.402
 43N  O11  C10  deloc     1.254  0.020  1.254
 43N  C10  O12  deloc     1.238  0.020  1.238
 43N  C4   N3   single    1.368  0.020  1.368
 43N  N3   C2   single    1.443  0.020  1.443
 43N  C2   C1   single    1.518  0.020  1.518
 43N  C1   H1   single    0.970  0.020  1.090
 43N  C1   H2   single    0.970  0.020  1.090
 43N  C1   H3   single    0.970  0.020  1.090
 43N  C2   H4   single    0.970  0.020  1.090
 43N  C2   H5   single    0.970  0.020  1.090
 43N  C7   H6   single    0.930  0.020  1.080
 43N  C15  H7   single    0.930  0.020  1.080
 43N  C16  H8   single    0.930  0.020  1.080
 43N  C19  H9   single    0.930  0.020  1.080
 43N  C21  H10  single    0.970  0.020  1.090
 43N  C24  H11  single    0.930  0.020  1.080
 43N  C27  H12  single    0.930  0.020  1.080
 43N  C30  H13  single    0.970  0.020  1.090
 43N  C30  H14  single    0.970  0.020  1.090
 43N  C31  H15  single    0.970  0.020  1.090
 43N  C31  H16  single    0.970  0.020  1.090
 43N  C32  H17  single    0.970  0.020  1.090
 43N  C33  H18  single    0.970  0.020  1.090
 43N  C33  H19  single    0.970  0.020  1.090
 43N  C35  H20  single    0.930  0.020  1.080
 43N  C25  H21  single    0.930  0.020  1.080
 43N  C26  H22  single    0.930  0.020  1.080
 43N  C23  H23  single    0.930  0.020  1.080
 43N  C17  H24  single    0.930  0.020  1.080
 43N  C5   H25  single    0.930  0.020  1.080
 43N  C29  H26  single    0.970  0.020  1.090
 43N  C29  H27  single    0.970  0.020  1.090
 43N  C42  H28  single    0.970  0.020  1.090
 43N  C42  H29  single    0.970  0.020  1.090
 43N  C42  H30  single    0.970  0.020  1.090
 43N  N39  H31  single    0.860  0.020  1.020
 43N  N3   H33  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
 43N  H3   C1   H2   108.14  3.000
 43N  H3   C1   H1   107.67  3.000
 43N  H2   C1   H1   108.13  3.000
 43N  H3   C1   C2   111.40  3.000
 43N  H2   C1   C2   111.03  3.000
 43N  H1   C1   C2   110.34  3.000
 43N  H5   C2   H4   106.40  3.000
 43N  H5   C2   N3   111.83  3.000
 43N  H4   C2   N3   109.67  3.000
 43N  H5   C2   C1   109.64  3.000
 43N  H4   C2   C1   109.01  3.000
 43N  N3   C2   C1   110.19  3.000
 43N  H6   C7   C6   120.87  3.000
 43N  H6   C7   C8   120.32  3.000
 43N  C6   C7   C8   118.81  3.000
 43N  O13  C8   C9   119.11  3.000
 43N  C9   C8   C7   123.54  3.000
 43N  O13  C8   C7   117.34  3.000
 43N  C4   C9   C10  120.98  3.000
 43N  C4   C9   C8   117.15  3.000
 43N  C10  C9   C8   121.86  3.000
 43N  O12  C10  O11  126.40  3.000
 43N  O12  C10  C9   117.77  3.000
 43N  O11  C10  C9   115.82  3.000
 43N  O13  C14  C19  123.41  3.000
 43N  O13  C14  C15  116.42  3.000
 43N  C19  C14  C15  120.16  3.000
 43N  H7   C15  C16  120.56  3.000
 43N  H7   C15  C14  119.77  3.000
 43N  C16  C15  C14  119.66  3.000
 43N  H8   C16  C17  119.31  3.000
 43N  H8   C16  C15  119.41  3.000
 43N  C17  C16  C15  121.29  3.000
 43N  H9   C19  C18  119.95  3.000
 43N  H9   C19  C14  121.49  3.000
 43N  C18  C19  C14  118.56  3.000
 43N  H10  C21  N28  110.88  3.000
 43N  H10  C21  C6   107.56  3.000
 43N  N28  C21  C6   111.98  3.000
 43N  H10  C21  C22  107.03  3.000
 43N  C6   C21  C22  106.99  3.000
 43N  N28  C21  C22  112.12  3.000
 43N  C23  C22  C27  118.76  3.000
 43N  C23  C22  C21  119.84  3.000
 43N  C27  C22  C21  121.33  3.000
 43N  H11  C24  C23  119.78  3.000
 43N  H11  C24  C25  120.18  3.000
 43N  C23  C24  C25  120.04  3.000
 43N  H12  C27  C26  119.44  3.000
 43N  H12  C27  C22  120.00  3.000
 43N  C26  C27  C22  120.56  3.000
 43N  H14  C30  H13  106.97  3.000
 43N  H14  C30  C29  109.24  3.000
 43N  H13  C30  C29  108.77  3.000
 43N  H14  C30  C31  110.02  3.000
 43N  H13  C30  C31  110.00  3.000
 43N  C29  C30  C31  111.71  3.000
 43N  H16  C31  H15  107.54  3.000
 43N  H16  C31  C32  110.14  3.000
 43N  H15  C31  C32  110.37  3.000
 43N  H16  C31  C30  110.78  3.000
 43N  H15  C31  C30  109.75  3.000
 43N  C32  C31  C30  108.26  3.000
 43N  H17  C32  N34  104.60  3.000
 43N  H17  C32  C33  105.93  3.000
 43N  N34  C32  C33  112.89  3.000
 43N  H17  C32  C31  107.23  3.000
 43N  C33  C32  C31  111.64  3.000
 43N  N34  C32  C31  113.80  3.000
 43N  H19  C33  H18  107.56  3.000
 43N  H19  C33  N28  109.68  3.000
 43N  H18  C33  N28  111.14  3.000
 43N  H19  C33  C32  108.67  3.000
 43N  H18  C33  C32  110.91  3.000
 43N  N28  C33  C32  108.84  3.000
 43N  H20  C35  N34  114.62  3.000
 43N  H20  C35  C36  120.62  3.000
 43N  N34  C35  C36  124.76  3.000
 43N  H21  C25  C26  120.26  3.000
 43N  H21  C25  C24  120.23  3.000
 43N  C26  C25  C24  119.51  3.000
 43N  H22  C26  C25  120.00  3.000
 43N  H22  C26  C27  119.70  3.000
 43N  C25  C26  C27  120.29  3.000
 43N  H23  C23  C24  119.63  3.000
 43N  H23  C23  C22  119.54  3.000
 43N  C24  C23  C22  120.83  3.000
 43N  H24  C17  C18  121.11  3.000
 43N  H24  C17  C16  121.01  3.000
 43N  C18  C17  C16  117.88  3.000
 43N  H25  C5   C4   119.85  3.000
 43N  H25  C5   C6   118.65  3.000
 43N  C4   C5   C6   121.50  3.000
 43N  C5   C6   C21  119.23  3.000
 43N  C5   C6   C7   119.67  3.000
 43N  C21  C6   C7   120.88  3.000
 43N  N3   C4   C5   121.01  3.000
 43N  N3   C4   C9   119.65  3.000
 43N  C5   C4   C9   119.32  3.000
 43N  CL   C18  C17  119.28  3.000
 43N  C17  C18  C19  122.44  3.000
 43N  CL   C18  C19  118.28  3.000
 43N  C42  C36  C37  118.97  3.000
 43N  C42  C36  C35  123.25  3.000
 43N  C37  C36  C35  117.79  3.000
 43N  O38  C37  N39  120.68  3.000
 43N  N39  C37  C36  114.15  3.000
 43N  O38  C37  C36  125.16  3.000
 43N  O41  C40  N34  124.02  3.000
 43N  N34  C40  N39  114.61  3.000
 43N  O41  C40  N39  121.37  3.000
 43N  H27  C29  H26  106.70  3.000
 43N  H27  C29  N28  111.05  3.000
 43N  H26  C29  N28  109.47  3.000
 43N  H27  C29  C30  109.79  3.000
 43N  H26  C29  C30  108.90  3.000
 43N  N28  C29  C30  110.81  3.000
 43N  H30  C42  H29  107.84  3.000
 43N  H30  C42  H28  107.84  3.000
 43N  H29  C42  H28  107.18  3.000
 43N  H30  C42  C36  111.08  3.000
 43N  H29  C42  C36  111.32  3.000
 43N  H28  C42  C36  111.39  3.000
 43N  H31  N39  C40  115.03  3.000
 43N  H31  N39  C37  116.70  3.000
 43N  C40  N39  C37  128.27  3.000
 43N  C40  N34  C35  120.41  3.000
 43N  C35  N34  C32  118.62  3.000
 43N  C40  N34  C32  120.96  3.000
 43N  C29  N28  C33  109.66  3.000
 43N  C29  N28  C21  112.58  3.000
 43N  C33  N28  C21  111.17  3.000
 43N  H33  N3   C4   112.53  3.000
 43N  H33  N3   C2   116.10  3.000
 43N  C4   N3   C2   122.34  3.000
 43N  C14  O13  C8   118.97  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
 43N  CONST_01  C4   C9   C8   C7      0.00   0.0  0
 43N  CONST_02  C4   C5   C6   C7      0.00   0.0  0
 43N  CONST_03  C5   C6   C7   C8      0.00   0.0  0
 43N  CONST_04  C5   C4   C9   C8      0.00   0.0  0
 43N  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 43N  CONST_06  C6   C5   C4   C9      0.00   0.0  0
 43N  CONST_07  C17  C18  C19  C14     0.00   0.0  0
 43N  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 43N  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 43N  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 43N  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 43N  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 43N  CONST_13  C25  C26  C27  C22     0.00   0.0  0
 43N  CONST_14  C25  C24  C23  C22     0.00   0.0  0
 43N  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 43N  CONST_16  C27  C22  C23  C24     0.00   0.0  0
 43N  CONST_17  C23  C24  C25  C26     0.00   0.0  0
 43N  CONST_18  C23  C22  C27  C26     0.00   0.0  0
 43N  CONST_19  N39  C40  N34  C32   180.00   0.0  0
 43N  CONST_20  N39  C40  N34  C35     0.00   0.0  0
 43N  CONST_21  C40  N39  C37  C36     0.00   0.0  0
 43N  CONST_22  N34  C40  N39  C37     0.00   0.0  0
 43N  CONST_23  C10  C9   C8   C7    180.00   0.0  0
 43N  CONST_24  C21  C6   C7   C8    180.00   0.0  0
 43N  CONST_25  N3   C4   C9   C8    180.00   0.0  0
 43N  CONST_26  C5   C4   C9   C10   180.00   0.0  0
 43N  CONST_27  CL   C18  C19  C14   180.00   0.0  0
 43N  CONST_28  CL   C18  C17  C16   180.00   0.0  0
 43N  CONST_29  O13  C14  C15  C16   180.00   0.0  0
 43N  CONST_30  C26  C27  C22  C21   180.00   0.0  0
 43N  CONST_31  C24  C23  C22  C21   180.00   0.0  0
 43N  CONST_32  C4   C5   C6   C21   180.00   0.0  0
 43N  CONST_33  O13  C8   C7   C6    180.00   0.0  0
 43N  CONST_34  N3   C4   C5   C6    180.00   0.0  0
 43N  CONST_35  O13  C8   C9   C4    180.00   0.0  0
 43N  CONST_36  O13  C14  C19  C18   180.00   0.0  0
 43N  CONST_37  O41  C40  N34  C32     0.00   0.0  0
 43N  CONST_38  O41  C40  N34  C35   180.00   0.0  0
 43N  CONST_39  O41  C40  N39  C37   180.00   0.0  0
 43N  CONST_40  O38  C37  N39  C40   180.00   0.0  0
 43N  CONST_41  H25  C5   C6   C7    180.00   0.0  0
 43N  CONST_42  H6   C7   C8   C9    180.00   0.0  0
 43N  CONST_43  H8   C16  C15  C14   180.00   0.0  0
 43N  CONST_44  H24  C17  C16  C15   180.00   0.0  0
 43N  CONST_45  H9   C19  C14  C15   180.00   0.0  0
 43N  CONST_46  H7   C15  C14  C19   180.00   0.0  0
 43N  CONST_47  H22  C26  C27  C22   180.00   0.0  0
 43N  CONST_48  H11  C24  C23  C22   180.00   0.0  0
 43N  CONST_49  H21  C25  C26  C27   180.00   0.0  0
 43N  CONST_50  H23  C23  C22  C27   180.00   0.0  0
 43N  CONST_51  H12  C27  C26  C25   180.00   0.0  0
 43N  CONST_52  H31  N39  C37  C36   180.00   0.0  0
 43N  CONST_53  C9   C4   N3   C2    180.00   0.0  0
 43N  CONST_54  C5   C4   N3   C2      0.00   0.0  0
 43N  Var_01    C33  N28  C29  C30   -62.01  30.0  1
 43N  Var_02    N28  C29  C30  C31    56.87  30.0  1
 43N  Var_03    C29  N28  C33  C32    63.13  30.0  1
 43N  Var_04    C29  C30  C31  C32   -51.94  30.0  1
 43N  Var_05    C19  C14  O13  C8      9.36  30.0  2
 43N  Var_06    O11  C10  C9   C8    139.10  30.0  2
 43N  Var_07    H28  C42  C36  C35   121.33  30.0  3
 43N  Var_08    C4   N3   C2   C1    179.97  30.0  1
 43N  Var_09    H1   C1   C2   N3   -179.52  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
 43N  chir_01  C21  C22  N28  C6   negativ
 43N  chir_02  C32  N34  C31  C33  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
 43N  plan-1  C7   0.020
 43N  plan-1  C8   0.020
 43N  plan-1  C9   0.020
 43N  plan-1  C10  0.020
 43N  plan-1  C21  0.020
 43N  plan-1  C5   0.020
 43N  plan-1  C6   0.020
 43N  plan-1  C4   0.020
 43N  plan-1  N3   0.020
 43N  plan-1  H6   0.020
 43N  plan-1  H25  0.020
 43N  plan-1  O13  0.020
 43N  plan-2  C9   0.020
 43N  plan-2  C10  0.020
 43N  plan-2  O11  0.020
 43N  plan-2  O12  0.020
 43N  plan-3  C21  0.020
 43N  plan-3  C22  0.020
 43N  plan-3  C24  0.020
 43N  plan-3  C27  0.020
 43N  plan-3  C25  0.020
 43N  plan-3  C26  0.020
 43N  plan-3  C23  0.020
 43N  plan-3  H11  0.020
 43N  plan-3  H12  0.020
 43N  plan-3  H21  0.020
 43N  plan-3  H22  0.020
 43N  plan-3  H23  0.020
 43N  plan-4  C14  0.020
 43N  plan-4  C15  0.020
 43N  plan-4  C16  0.020
 43N  plan-4  C19  0.020
 43N  plan-4  C17  0.020
 43N  plan-4  C18  0.020
 43N  plan-4  CL   0.020
 43N  plan-4  H7   0.020
 43N  plan-4  H8   0.020
 43N  plan-4  H9   0.020
 43N  plan-4  H24  0.020
 43N  plan-4  O13  0.020
 43N  plan-5  C32  0.020
 43N  plan-5  C35  0.020
 43N  plan-5  C36  0.020
 43N  plan-5  C37  0.020
 43N  plan-5  C40  0.020
 43N  plan-5  C42  0.020
 43N  plan-5  N39  0.020
 43N  plan-5  N34  0.020
 43N  plan-5  H20  0.020
 43N  plan-5  H31  0.020
 43N  plan-5  O38  0.020
 43N  plan-5  O41  0.020
 43N  plan-6  C2   0.020
 43N  plan-6  C4   0.020
 43N  plan-6  N3   0.020
 43N  plan-6  H33  0.020

