# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 10:56:28 2021
#   Inital geometry file: a 194 line input string
#   Ligand name: ~{N}-[3-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1NC(=O)c2cc(NC(=O)c3oc(CN4CCN(C)CC4)cc3)cc(c2)c5ccn(C)n5)C(C)=O
#
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
 LSZ  LSZ  ~{N}-[3-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide  ligand  79  43  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LSZ
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
 LSZ  C10  C  CR5   0   0.212  16.1783  16.8985   -0.5337
 LSZ  N12  N  NH1   0  -0.767  14.2818  15.9972   -1.6636
 LSZ  C13  C  CR6   0   0.449  13.4350  15.0937   -2.3121
 LSZ  C15  C  CR6   0  -0.001  12.9747  13.1957   -3.7086
 LSZ  C20  C  CR6   0  -0.058  13.7256   7.5472   -5.6364
 LSZ  C21  C  C     0   0.367  14.0446   6.2297   -5.0365
 LSZ  C22  C  CH3   0  -0.804  14.0053   6.1000   -3.5375
 LSZ  C24  C  CR16  0  -0.254  13.7609   7.7022   -7.0206
 LSZ  C26  C  CR6   0   0.389  13.1158  10.0156   -6.8322
 LSZ  C28  C  CH2   0  -0.194  12.8144  11.4375   -8.7172
 LSZ  C03  C  CH2   0  -0.282  13.1235  19.7908    3.1341
 LSZ  C04  C  CH2   0  -0.288  14.5202  19.8091    2.5435
 LSZ  C06  C  CH2   0  -0.377  15.7929  20.2821    0.5545
 LSZ  C07  C  CR5   0   0.381  16.2946  18.9055    0.3102
 LSZ  C08  C  CR15  0  -0.371  17.4637  18.2868    0.6259
 LSZ  C09  C  CR15  0  -0.298  17.3916  16.9813    0.0726
 LSZ  C11  C  C     0   0.471  15.5585  15.7814   -1.2511
 LSZ  C14  C  CR16  0  -0.353  13.8945  14.0424   -3.1002
 LSZ  C16  C  C     0   0.536  13.5170  12.0918   -4.5578
 LSZ  C18  C  CR6   0   0.267  13.1004   9.8769   -5.4330
 LSZ  C19  C  CR16  0  -0.326  13.4006   8.6593   -4.8571
 LSZ  C25  C  CR16  0  -0.384  13.4656   8.9145   -7.6160
 LSZ  C29  C  CH3   0  -0.678  12.4091  12.8698   -8.9650
 LSZ  C31  C  CR16  0  -0.412  11.6093  13.4053   -3.5662
 LSZ  C32  C  CR6   0   0.112  11.1420  14.4721   -2.8010
 LSZ  C33  C  CR5   0   0.292   9.7049  14.7119   -2.6529
 LSZ  C37  C  CR15  0   0.051   7.5095  14.6381   -2.7498
 LSZ  C38  C  CR15  0  -0.556   8.6302  13.9953   -3.2156
 LSZ  C39  C  CR16  0  -0.411  12.0646  15.3029   -2.1752
 LSZ  C42  C  CH2   0  -0.288  13.8878  21.6150    1.1207
 LSZ  C43  C  CH2   0  -0.283  12.4924  21.5887    1.7126
 LSZ  N02  N  NT    0  -0.413  12.5276  21.1097    3.0791
 LSZ  N05  N  NT    0  -0.423  14.4857  20.2940    1.1758
 LSZ  N17  N  NH1   0  -0.751  12.7494  10.9784   -4.6287
 LSZ  N34  N  N     0  -0.312   9.2556  15.7101   -1.9043
 LSZ  N35  N  NR5   0  -0.249   7.9351  15.6505   -1.9736
 LSZ  O23  O  O     0  -0.406  14.3299   5.2813   -5.7414
 LSZ  O30  O  O     0  -0.459  14.5855  12.1924   -5.1324
 LSZ  O40  O  O     0  -0.458  16.1823  14.7497   -1.4361
 LSZ  O41  O  O     0  -0.433  15.5113  18.0667   -0.3916
 LSZ  H1   H  HNH1  0   0.421  13.8394  16.8529   -1.3616
 LSZ  H2   H  HCH3  0   0.270  14.2475   5.0823   -3.2405
 LSZ  H3   H  HCH3  0   0.268  14.7199   6.7791   -3.0693
 LSZ  H4   H  HCH3  0   0.266  13.0191   6.3543   -3.1462
 LSZ  H5   H  HCR6  0   0.269  14.0194   6.8614   -7.6503
 LSZ  H6   H  HCH2  0   0.231  12.1321  10.7504   -9.2274
 LSZ  H7   H  HCH2  0   0.232  13.8231  11.2507   -9.0976
 LSZ  H8   H  HCH3  0   0.232  11.2876  20.8102    4.7307
 LSZ  H9   H  HCH3  0   0.232  10.8258  22.1541    3.6858
 LSZ  H10  H  HCH3  0   0.191  10.4867  20.4904    3.1839
 LSZ  H11  H  HCH2  0   0.190  12.5136  19.0422    2.5979
 LSZ  H12  H  HCH2  0   0.236  13.1834  19.4683    4.1765
 LSZ  H13  H  HCH2  0   0.242  14.9239  18.7944    2.5630
 LSZ  H14  H  HCH2  0   0.196  15.1763  20.4327    3.1745
 LSZ  H15  H  HCH2  0   0.233  16.5545  20.8144    1.1458
 LSZ  H16  H  HCH2  0   0.270  15.7211  20.8102   -0.4022
 LSZ  H17  H  HCR5  0   0.273  18.2769  18.7162    1.1881
 LSZ  H18  H  HCR5  0   0.277  18.1364  16.2045    0.1251
 LSZ  H19  H  HCR6  0   0.279  14.9485  13.8743   -3.2497
 LSZ  H20  H  HCR6  0   0.272  13.3789   8.5932   -3.7768
 LSZ  H21  H  HCR6  0   0.290  13.4955   8.9880   -8.6941
 LSZ  H22  H  HCH3  0   0.238  12.4339  13.0687  -10.0359
 LSZ  H23  H  HCH3  0   0.236  11.3969  13.0642   -8.6110
 LSZ  H24  H  HCH3  0   0.237  13.0901  13.5662   -8.4764
 LSZ  H25  H  HCR6  0   0.255  10.9039  12.7625   -4.0771
 LSZ  H26  H  HCH3  0   0.269   7.7671  17.2643   -0.6999
 LSZ  H27  H  HCH3  0   0.262   6.5361  17.2075   -1.9711
 LSZ  H28  H  HCH3  0   0.262   6.4348  16.1031   -0.5879
 LSZ  H29  H  HCR5  0   0.295   6.4610  14.4491   -2.9137
 LSZ  H30  H  HCR5  0   0.266   8.6577  13.1378   -3.8666
 LSZ  H31  H  HCR6  0   0.273  11.7115  16.1308   -1.5719
 LSZ  H32  H  HCH2  0   0.195  14.4957  22.3634    1.6574
 LSZ  H33  H  HCH2  0   0.241  13.8283  21.9347    0.0776
 LSZ  H34  H  HCH2  0   0.236  12.0801  22.6005    1.6976
 LSZ  H35  H  HCH2  0   0.190  11.8419  20.9619    1.0775
 LSZ  H38  H  HNH1  0   0.415  11.9872  10.8623   -3.9793
 LSZ  C01  C  CH3   0  -0.517  11.2202  21.1365    3.6916
 LSZ  C36  C  CH3   0  -0.518   7.1150  16.6103   -1.2694
 LSZ  O27  O  O2    0  -0.443  12.7768  11.2082   -7.3113

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
 LSZ  C29  C28  single    1.509  0.020  1.509
 LSZ  C28  O27  single    1.425  0.020  1.425
 LSZ  C25  C24  aromatic  1.383  0.020  1.383
 LSZ  C25  C26  aromatic  1.396  0.020  1.396
 LSZ  O27  C26  single    1.329  0.020  1.329
 LSZ  C24  C20  aromatic  1.393  0.020  1.393
 LSZ  C26  C18  aromatic  1.406  0.020  1.406
 LSZ  O23  C21  double    1.216  0.020  1.216
 LSZ  C20  C21  single    1.482  0.020  1.482
 LSZ  C20  C19  aromatic  1.396  0.020  1.396
 LSZ  C18  C19  aromatic  1.380  0.020  1.380
 LSZ  C18  N17  single    1.408  0.020  1.408
 LSZ  C21  C22  single    1.505  0.020  1.505
 LSZ  O30  C16  double    1.217  0.020  1.217
 LSZ  N17  C16  single    1.354  0.020  1.354
 LSZ  C16  C15  single    1.495  0.020  1.495
 LSZ  C15  C31  aromatic  1.389  0.020  1.389
 LSZ  C15  C14  aromatic  1.390  0.020  1.390
 LSZ  C31  C32  aromatic  1.394  0.020  1.394
 LSZ  C14  C13  aromatic  1.392  0.020  1.392
 LSZ  C38  C33  aromatic  1.409  0.020  1.409
 LSZ  C38  C37  aromatic  1.373  0.020  1.373
 LSZ  C32  C33  single    1.464  0.020  1.464
 LSZ  C32  C39  aromatic  1.390  0.020  1.390
 LSZ  C33  N34  aromatic  1.326  0.020  1.326
 LSZ  C13  C39  aromatic  1.393  0.020  1.393
 LSZ  C13  N12  single    1.398  0.020  1.398
 LSZ  C37  N35  aromatic  1.345  0.020  1.345
 LSZ  O40  C11  double    1.220  0.020  1.220
 LSZ  N12  C11  single    1.359  0.020  1.359
 LSZ  C11  C10  single    1.465  0.020  1.465
 LSZ  N34  N35  aromatic  1.324  0.020  1.324
 LSZ  N35  C36  single    1.446  0.020  1.446
 LSZ  C10  O41  aromatic  1.353  0.020  1.353
 LSZ  C10  C09  aromatic  1.359  0.020  1.359
 LSZ  O41  C07  aromatic  1.345  0.020  1.345
 LSZ  C09  C08  aromatic  1.420  0.020  1.420
 LSZ  C07  C06  single    1.485  0.020  1.485
 LSZ  C07  C08  aromatic  1.360  0.020  1.360
 LSZ  C06  N05  single    1.447  0.020  1.447
 LSZ  C42  N05  single    1.451  0.020  1.451
 LSZ  C42  C43  single    1.516  0.020  1.516
 LSZ  N05  C04  single    1.452  0.020  1.452
 LSZ  C43  N02  single    1.448  0.020  1.448
 LSZ  C04  C03  single    1.517  0.020  1.517
 LSZ  N02  C03  single    1.448  0.020  1.448
 LSZ  N02  C01  single    1.444  0.020  1.444
 LSZ  N12  H1   single    0.860  0.020  1.020
 LSZ  C22  H2   single    0.970  0.020  1.090
 LSZ  C22  H3   single    0.970  0.020  1.090
 LSZ  C22  H4   single    0.970  0.020  1.090
 LSZ  C24  H5   single    0.930  0.020  1.080
 LSZ  C28  H6   single    0.970  0.020  1.090
 LSZ  C28  H7   single    0.970  0.020  1.090
 LSZ  C01  H8   single    0.970  0.020  1.090
 LSZ  C01  H9   single    0.970  0.020  1.090
 LSZ  C01  H10  single    0.970  0.020  1.090
 LSZ  C03  H11  single    0.970  0.020  1.090
 LSZ  C03  H12  single    0.970  0.020  1.090
 LSZ  C04  H13  single    0.970  0.020  1.090
 LSZ  C04  H14  single    0.970  0.020  1.090
 LSZ  C06  H15  single    0.970  0.020  1.090
 LSZ  C06  H16  single    0.970  0.020  1.090
 LSZ  C08  H17  single    0.930  0.020  1.080
 LSZ  C09  H18  single    0.930  0.020  1.080
 LSZ  C14  H19  single    0.930  0.020  1.080
 LSZ  C19  H20  single    0.930  0.020  1.080
 LSZ  C25  H21  single    0.930  0.020  1.080
 LSZ  C29  H22  single    0.970  0.020  1.090
 LSZ  C29  H23  single    0.970  0.020  1.090
 LSZ  C29  H24  single    0.970  0.020  1.090
 LSZ  C31  H25  single    0.930  0.020  1.080
 LSZ  C36  H26  single    0.970  0.020  1.090
 LSZ  C36  H27  single    0.970  0.020  1.090
 LSZ  C36  H28  single    0.970  0.020  1.090
 LSZ  C37  H29  single    0.930  0.020  1.080
 LSZ  C38  H30  single    0.930  0.020  1.080
 LSZ  C39  H31  single    0.930  0.020  1.080
 LSZ  C42  H32  single    0.970  0.020  1.090
 LSZ  C42  H33  single    0.970  0.020  1.090
 LSZ  C43  H34  single    0.970  0.020  1.090
 LSZ  C43  H35  single    0.970  0.020  1.090
 LSZ  N17  H38  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
 LSZ  O41  C10  C11  120.09  3.000
 LSZ  O41  C10  C09  109.93  3.000
 LSZ  C11  C10  C09  129.98  3.000
 LSZ  H1   N12  C11  117.10  3.000
 LSZ  H1   N12  C13  114.91  3.000
 LSZ  C11  N12  C13  127.40  3.000
 LSZ  C39  C13  C14  119.60  3.000
 LSZ  C39  C13  N12  116.95  3.000
 LSZ  C14  C13  N12  123.43  3.000
 LSZ  C31  C15  C16  121.77  3.000
 LSZ  C31  C15  C14  120.91  3.000
 LSZ  C16  C15  C14  117.28  3.000
 LSZ  C19  C20  C24  118.15  3.000
 LSZ  C19  C20  C21  122.15  3.000
 LSZ  C24  C20  C21  119.70  3.000
 LSZ  O23  C21  C22  121.09  3.000
 LSZ  C22  C21  C20  118.29  3.000
 LSZ  O23  C21  C20  120.61  3.000
 LSZ  H4   C22  H3   107.03  3.000
 LSZ  H4   C22  H2   108.76  3.000
 LSZ  H3   C22  H2   108.62  3.000
 LSZ  H4   C22  C21  111.14  3.000
 LSZ  H3   C22  C21  110.89  3.000
 LSZ  H2   C22  C21  110.29  3.000
 LSZ  H5   C24  C25  118.81  3.000
 LSZ  H5   C24  C20  119.86  3.000
 LSZ  C25  C24  C20  121.33  3.000
 LSZ  O27  C26  C25  124.69  3.000
 LSZ  O27  C26  C18  116.38  3.000
 LSZ  C25  C26  C18  118.92  3.000
 LSZ  H7   C28  H6   107.79  3.000
 LSZ  H7   C28  O27  109.87  3.000
 LSZ  H6   C28  O27  110.02  3.000
 LSZ  H7   C28  C29  110.65  3.000
 LSZ  H6   C28  C29  110.60  3.000
 LSZ  O27  C28  C29  107.92  3.000
 LSZ  H12  C03  H11  107.06  3.000
 LSZ  H12  C03  N02  109.12  3.000
 LSZ  H11  C03  N02  111.81  3.000
 LSZ  H12  C03  C04  108.94  3.000
 LSZ  H11  C03  C04  109.13  3.000
 LSZ  N02  C03  C04  110.68  3.000
 LSZ  H14  C04  H13  107.16  3.000
 LSZ  H14  C04  N05  111.36  3.000
 LSZ  H13  C04  N05  109.63  3.000
 LSZ  H14  C04  C03  109.37  3.000
 LSZ  H13  C04  C03  108.80  3.000
 LSZ  N05  C04  C03  110.43  3.000
 LSZ  H16  C06  H15  106.34  3.000
 LSZ  H16  C06  N05  108.17  3.000
 LSZ  H15  C06  N05  112.96  3.000
 LSZ  H16  C06  C07  108.99  3.000
 LSZ  H15  C06  C07  107.61  3.000
 LSZ  N05  C06  C07  112.53  3.000
 LSZ  O41  C07  C08  109.76  3.000
 LSZ  C08  C07  C06  132.37  3.000
 LSZ  O41  C07  C06  117.83  3.000
 LSZ  H17  C08  C09  127.43  3.000
 LSZ  H17  C08  C07  126.05  3.000
 LSZ  C09  C08  C07  106.51  3.000
 LSZ  H18  C09  C08  127.51  3.000
 LSZ  H18  C09  C10  126.52  3.000
 LSZ  C08  C09  C10  105.97  3.000
 LSZ  O40  C11  N12  124.66  3.000
 LSZ  N12  C11  C10  115.15  3.000
 LSZ  O40  C11  C10  120.19  3.000
 LSZ  H19  C14  C15  119.43  3.000
 LSZ  H19  C14  C13  121.28  3.000
 LSZ  C15  C14  C13  119.29  3.000
 LSZ  O30  C16  N17  122.74  3.000
 LSZ  N17  C16  C15  115.55  3.000
 LSZ  O30  C16  C15  121.71  3.000
 LSZ  N17  C18  C19  120.39  3.000
 LSZ  N17  C18  C26  119.60  3.000
 LSZ  C19  C18  C26  120.00  3.000
 LSZ  H20  C19  C18  117.77  3.000
 LSZ  H20  C19  C20  120.87  3.000
 LSZ  C18  C19  C20  121.36  3.000
 LSZ  H21  C25  C26  120.88  3.000
 LSZ  H21  C25  C24  118.89  3.000
 LSZ  C26  C25  C24  120.22  3.000
 LSZ  H24  C29  H23  108.71  3.000
 LSZ  H24  C29  H22  108.04  3.000
 LSZ  H23  C29  H22  107.93  3.000
 LSZ  H24  C29  C28  111.42  3.000
 LSZ  H23  C29  C28  111.44  3.000
 LSZ  H22  C29  C28  109.18  3.000
 LSZ  H25  C31  C32  119.68  3.000
 LSZ  H25  C31  C15  120.18  3.000
 LSZ  C32  C31  C15  120.10  3.000
 LSZ  C39  C32  C33  120.52  3.000
 LSZ  C39  C32  C31  118.82  3.000
 LSZ  C33  C32  C31  120.66  3.000
 LSZ  N34  C33  C38  110.48  3.000
 LSZ  N34  C33  C32  120.85  3.000
 LSZ  C38  C33  C32  128.67  3.000
 LSZ  H29  C37  N35  121.84  3.000
 LSZ  H29  C37  C38  131.31  3.000
 LSZ  N35  C37  C38  106.85  3.000
 LSZ  H30  C38  C37  126.76  3.000
 LSZ  H30  C38  C33  128.83  3.000
 LSZ  C37  C38  C33  104.41  3.000
 LSZ  H31  C39  C32  119.40  3.000
 LSZ  H31  C39  C13  119.35  3.000
 LSZ  C32  C39  C13  121.25  3.000
 LSZ  H33  C42  H32  107.21  3.000
 LSZ  H33  C42  N05  108.97  3.000
 LSZ  H32  C42  N05  111.84  3.000
 LSZ  H33  C42  C43  109.13  3.000
 LSZ  H32  C42  C43  109.21  3.000
 LSZ  N05  C42  C43  110.40  3.000
 LSZ  H35  C43  H34  107.18  3.000
 LSZ  H35  C43  N02  111.67  3.000
 LSZ  H34  C43  N02  109.17  3.000
 LSZ  H35  C43  C42  109.12  3.000
 LSZ  H34  C43  C42  109.02  3.000
 LSZ  N02  C43  C42  110.59  3.000
 LSZ  C43  N02  C03  110.30  3.000
 LSZ  C03  N02  C01  111.92  3.000
 LSZ  C43  N02  C01  111.84  3.000
 LSZ  C42  N05  C06  111.30  3.000
 LSZ  C42  N05  C04  110.47  3.000
 LSZ  C06  N05  C04  112.35  3.000
 LSZ  H38  N17  C18  117.79  3.000
 LSZ  H38  N17  C16  119.31  3.000
 LSZ  C18  N17  C16  122.12  3.000
 LSZ  N35  N34  C33  105.93  3.000
 LSZ  N34  N35  C37  112.32  3.000
 LSZ  N34  N35  C36  120.70  3.000
 LSZ  C37  N35  C36  126.98  3.000
 LSZ  C07  O41  C10  107.83  3.000
 LSZ  H10  C01  H9   107.69  3.000
 LSZ  H10  C01  H8   107.74  3.000
 LSZ  H9   C01  H8   107.84  3.000
 LSZ  H10  C01  N02  113.36  3.000
 LSZ  H9   C01  N02  110.01  3.000
 LSZ  H8   C01  N02  110.02  3.000
 LSZ  H28  C36  H27  109.09  3.000
 LSZ  H28  C36  H26  109.14  3.000
 LSZ  H27  C36  H26  109.12  3.000
 LSZ  H28  C36  N35  110.50  3.000
 LSZ  H27  C36  N35  110.61  3.000
 LSZ  H26  C36  N35  108.36  3.000
 LSZ  C28  O27  C26  119.55  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
 LSZ  CONST_01  C08  C07  O41  C10     0.00   0.0  0
 LSZ  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 LSZ  CONST_03  C31  C15  C14  C13     0.00   0.0  0
 LSZ  CONST_04  C31  C32  C39  C13     0.00   0.0  0
 LSZ  CONST_05  C33  C32  C39  C13   180.00   0.0  0
 LSZ  CONST_06  C33  C32  C31  C15   180.00   0.0  0
 LSZ  CONST_07  C39  C32  C31  C15     0.00   0.0  0
 LSZ  CONST_08  C39  C13  C14  C15     0.00   0.0  0
 LSZ  CONST_09  C26  C25  C24  C20     0.00   0.0  0
 LSZ  CONST_10  C26  C18  C19  C20     0.00   0.0  0
 LSZ  CONST_11  C18  C26  C25  C24     0.00   0.0  0
 LSZ  CONST_12  C18  C19  C20  C24     0.00   0.0  0
 LSZ  CONST_13  C09  C10  O41  C07     0.00   0.0  0
 LSZ  CONST_14  O41  C10  C09  C08     0.00   0.0  0
 LSZ  CONST_15  O41  C07  C08  C09     0.00   0.0  0
 LSZ  CONST_16  C32  C31  C15  C14     0.00   0.0  0
 LSZ  CONST_17  C32  C39  C13  C14     0.00   0.0  0
 LSZ  CONST_18  C25  C24  C20  C19     0.00   0.0  0
 LSZ  CONST_19  C25  C26  C18  C19     0.00   0.0  0
 LSZ  CONST_20  C38  C33  C32  C31     0.00   0.0  0
 LSZ  CONST_21  N34  C33  C32  C31   180.00   0.0  0
 LSZ  CONST_22  C37  C38  C33  C32   180.00   0.0  0
 LSZ  CONST_23  N35  N34  C33  C32   180.00   0.0  0
 LSZ  CONST_24  N35  C37  C38  C33     0.00   0.0  0
 LSZ  CONST_25  C37  N35  N34  C33     0.00   0.0  0
 LSZ  CONST_26  N34  C33  C38  C37     0.00   0.0  0
 LSZ  CONST_27  C39  C32  C33  C38   180.00   0.0  0
 LSZ  CONST_28  N35  N34  C33  C38     0.00   0.0  0
 LSZ  CONST_29  N34  N35  C37  C38     0.00   0.0  0
 LSZ  CONST_30  N34  C33  C32  C39     0.00   0.0  0
 LSZ  CONST_31  C06  C07  O41  C10   180.00   0.0  0
 LSZ  CONST_32  C15  C14  C13  N12   180.00   0.0  0
 LSZ  CONST_33  C32  C39  C13  N12   180.00   0.0  0
 LSZ  CONST_34  C16  C15  C14  C13   180.00   0.0  0
 LSZ  CONST_35  N17  C18  C19  C20   180.00   0.0  0
 LSZ  CONST_36  C25  C24  C20  C21   180.00   0.0  0
 LSZ  CONST_37  C18  C19  C20  C21   180.00   0.0  0
 LSZ  CONST_38  O27  C26  C25  C24   180.00   0.0  0
 LSZ  CONST_39  C09  C08  C07  C06   180.00   0.0  0
 LSZ  CONST_40  C11  C10  O41  C07   180.00   0.0  0
 LSZ  CONST_41  C11  C10  C09  C08   180.00   0.0  0
 LSZ  CONST_42  C32  C31  C15  C16   180.00   0.0  0
 LSZ  CONST_43  O27  C26  C18  C19   180.00   0.0  0
 LSZ  CONST_44  N17  C18  C26  C25   180.00   0.0  0
 LSZ  CONST_45  C36  N35  N34  C33   180.00   0.0  0
 LSZ  CONST_46  C38  C37  N35  C36   180.00   0.0  0
 LSZ  CONST_47  H17  C08  C09  C10   180.00   0.0  0
 LSZ  CONST_48  H21  C25  C24  C20   180.00   0.0  0
 LSZ  CONST_49  H20  C19  C20  C24   180.00   0.0  0
 LSZ  CONST_50  H5   C24  C25  C26   180.00   0.0  0
 LSZ  CONST_51  H18  C09  C08  C07   180.00   0.0  0
 LSZ  CONST_52  H25  C31  C15  C14   180.00   0.0  0
 LSZ  CONST_53  H31  C39  C13  C14   180.00   0.0  0
 LSZ  CONST_54  H19  C14  C15  C31   180.00   0.0  0
 LSZ  CONST_55  H30  C38  C33  C32     0.00   0.0  0
 LSZ  CONST_56  H29  C37  C38  C33   180.00   0.0  0
 LSZ  CONST_57  C13  N12  C11  C10   180.00   0.0  0
 LSZ  CONST_58  C18  N17  C16  C15   180.00   0.0  0
 LSZ  CONST_65  O40  C11  N12  C13     0.00   0.0  0
 LSZ  CONST_66  O30  C16  N17  C18     0.00   0.0  0
 LSZ  Var_01    C42  N05  C04  C03    57.19  30.0  1
 LSZ  Var_02    C42  C43  N02  C03   -57.62  30.0  1
 LSZ  Var_03    C43  C42  N05  C04   -57.36  30.0  1
 LSZ  Var_04    C43  N02  C03  C04    57.49  30.0  1
 LSZ  Var_05    N05  C42  C43  N02    57.65  30.0  1
 LSZ  Var_06    N05  C04  C03  N02   -57.35  30.0  1
 LSZ  Var_07    C07  C06  N05  C04    68.84  30.0  1
 LSZ  Var_08    N05  C06  C07  C08  -128.22  30.0  2
 LSZ  Var_09    O41  C10  C11  N12    -3.78  30.0  2
 LSZ  Var_10    C24  C20  C21  C22   179.62  30.0  2
 LSZ  Var_11    C25  C26  O27  C28    -2.81  30.0  2
 LSZ  Var_12    O30  C16  C15  C14   -28.35  30.0  2
 LSZ  Var_13    H8   C01  N02  C03    58.01  30.0  3
 LSZ  Var_14    H26  C36  N35  C37   177.41  30.0  2
 LSZ  Var_15    C29  C28  O27  C26  -178.96  30.0  1
 LSZ  Var_16    H2   C22  C21  C20   179.33  30.0  3
 LSZ  Var_17    H22  C29  C28  O27   179.82  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
 LSZ  plan-1  C10  0.020
 LSZ  plan-1  C06  0.020
 LSZ  plan-1  C07  0.020
 LSZ  plan-1  C08  0.020
 LSZ  plan-1  C09  0.020
 LSZ  plan-1  C11  0.020
 LSZ  plan-1  O41  0.020
 LSZ  plan-1  H17  0.020
 LSZ  plan-1  H18  0.020
 LSZ  plan-2  C32  0.020
 LSZ  plan-2  C33  0.020
 LSZ  plan-2  C37  0.020
 LSZ  plan-2  C38  0.020
 LSZ  plan-2  N34  0.020
 LSZ  plan-2  N35  0.020
 LSZ  plan-2  H29  0.020
 LSZ  plan-2  H30  0.020
 LSZ  plan-2  C36  0.020
 LSZ  plan-3  N12  0.020
 LSZ  plan-3  C13  0.020
 LSZ  plan-3  C15  0.020
 LSZ  plan-3  C14  0.020
 LSZ  plan-3  C16  0.020
 LSZ  plan-3  C31  0.020
 LSZ  plan-3  C32  0.020
 LSZ  plan-3  C33  0.020
 LSZ  plan-3  C39  0.020
 LSZ  plan-3  H19  0.020
 LSZ  plan-3  H25  0.020
 LSZ  plan-3  H31  0.020
 LSZ  plan-4  C20  0.020
 LSZ  plan-4  C21  0.020
 LSZ  plan-4  C24  0.020
 LSZ  plan-4  C26  0.020
 LSZ  plan-4  C18  0.020
 LSZ  plan-4  C19  0.020
 LSZ  plan-4  C25  0.020
 LSZ  plan-4  N17  0.020
 LSZ  plan-4  H5   0.020
 LSZ  plan-4  H20  0.020
 LSZ  plan-4  H21  0.020
 LSZ  plan-4  O27  0.020
 LSZ  plan-5  C10  0.020
 LSZ  plan-5  N12  0.020
 LSZ  plan-5  C13  0.020
 LSZ  plan-5  C11  0.020
 LSZ  plan-5  O40  0.020
 LSZ  plan-5  H1   0.020
 LSZ  plan-6  C15  0.020
 LSZ  plan-6  C16  0.020
 LSZ  plan-6  C18  0.020
 LSZ  plan-6  N17  0.020
 LSZ  plan-6  O30  0.020
 LSZ  plan-6  H38  0.020
 LSZ  plan-7  C20  0.020
 LSZ  plan-7  C21  0.020
 LSZ  plan-7  C22  0.020
 LSZ  plan-7  O23  0.020

