# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:06:37 2021
#   Inital geometry file: a 187 line input string
#   Ligand name: ~{N}-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxidanylidene-10~{H}-acridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)c3Nc12
#
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
 R0Z  R0Z  ~{N}-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxidanylidene-10~{H}-acridine-4-carboxamide  ligand  75  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R0Z
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
 R0Z  C10  C  CR66  0   0.375  162.0018  165.3173  159.4678
 R0Z  C15  C  CR16  0  -0.246  162.0743  164.1627  156.9154
 R0Z  C17  C  CR6   0  -0.116  162.0113  163.9028  159.3310
 R0Z  C21  C  CR6   0   0.365  162.6502  160.7738  161.3249
 R0Z  C22  C  CR16  0  -0.344  163.5562  159.7552  161.0263
 R0Z  C24  C  CR6   0   0.083  163.0565  158.6354  163.1101
 R0Z  C26  C  CR16  0  -0.285  161.9163  160.6958  162.5077
 R0Z  C28  C  CH2   0  -0.271  164.5328  158.0492  165.0608
 R0Z  C01  C  CH3   0  -0.432  161.6416  167.2717  164.4900
 R0Z  C03  C  CR6   0   0.345  161.8384  167.7708  162.1824
 R0Z  C04  C  CR16  0  -0.384  161.8820  169.1331  162.3794
 R0Z  C05  C  CR16  0  -0.252  162.0190  170.0041  161.2870
 R0Z  C06  C  CR16  0  -0.325  162.1108  169.5144  160.0101
 R0Z  C07  C  CR66  0  -0.096  162.0732  168.1280  159.7854
 R0Z  C08  C  CR66  0   0.285  161.9462  167.2562  160.8674
 R0Z  C11  C  CR66  0  -0.113  162.0975  166.1254  158.3194
 R0Z  C12  C  CR6   0   0.428  162.1529  167.5863  158.4308
 R0Z  C14  C  CR16  0  -0.291  162.1328  165.5291  157.0550
 R0Z  C16  C  CR16  0  -0.316  162.0200  163.3637  158.0556
 R0Z  C18  C  C     0   0.579  161.9886  163.0313  160.5401
 R0Z  C23  C  CR16  0  -0.284  163.7513  158.7046  161.9052
 R0Z  C25  C  CR16  0  -0.261  162.1283  159.6362  163.3769
 R0Z  C27  C  CH2   0  -0.491  163.3879  157.5991  164.1411
 R0Z  C30  C  CH2   0  -0.297  164.5066  159.4052  167.1081
 R0Z  C31  C  CH2   0  -0.487  163.7644  160.5995  167.6902
 R0Z  C32  C  CR6   0   0.050  163.9540  161.8410  166.8605
 R0Z  C33  C  CR16  0  -0.378  163.5873  163.0950  167.3515
 R0Z  C34  C  CR6   0   0.271  163.7068  164.2389  166.5867
 R0Z  C35  C  CR6   0   0.330  164.2191  164.1511  165.2804
 R0Z  C36  C  CR16  0  -0.422  164.5911  162.9074  164.7926
 R0Z  C37  C  CR6   0   0.069  164.4638  161.7583  165.5730
 R0Z  C38  C  CH2   0  -0.323  164.9001  160.4365  165.0077
 R0Z  C40  C  CH3   0  -0.436  164.6897  165.2404  163.2333
 R0Z  C42  C  CH3   0  -0.406  164.3191  166.2875  167.5520
 R0Z  N09  N  NR16  0  -0.808  161.9221  165.9050  160.6872
 R0Z  N20  N  NH1   0  -0.756  162.5243  161.8018  160.3783
 R0Z  N29  N  NT    0  -0.418  164.2591  159.3312  165.6831
 R0Z  O02  O  O2    0  -0.478  161.7028  166.8426  163.1421
 R0Z  O13  O  O     0  -0.439  162.2578  168.3074  157.4455
 R0Z  O19  O  O     0  -0.486  161.5321  163.4274  161.6075
 R0Z  O41  O  O2    0  -0.493  163.2852  165.4349  167.0843
 R0Z  H1   H  HCR6  0   0.270  162.0744  163.7056  155.9360
 R0Z  H2   H  HCR6  0   0.266  164.1216  159.7909  160.1018
 R0Z  H3   H  HCR6  0   0.269  161.1932  161.4512  162.7662
 R0Z  H4   H  HCH2  0   0.235  164.6621  157.2874  165.8331
 R0Z  H5   H  HCH2  0   0.211  165.4739  158.0672  164.4936
 R0Z  H6   H  HCH3  0   0.266  161.5574  166.3779  165.0989
 R0Z  H7   H  HCH3  0   0.230  162.5476  167.8074  164.7814
 R0Z  H8   H  HCH3  0   0.229  160.7738  167.9130  164.6614
 R0Z  H9   H  HCR6  0   0.293  161.8067  169.5486  163.3753
 R0Z  H10  H  HCR6  0   0.263  162.0484  171.0700  161.4670
 R0Z  H11  H  HCR6  0   0.258  162.2095  170.1841  159.1674
 R0Z  H12  H  HCR6  0   0.272  162.1957  166.1649  156.1821
 R0Z  H13  H  HCR6  0   0.277  161.9616  162.2911  157.9211
 R0Z  H14  H  HCR6  0   0.249  164.4755  157.9375  161.6553
 R0Z  H15  H  HCR6  0   0.241  161.5696  159.6077  164.3038
 R0Z  H16  H  HCH2  0   0.235  162.5102  157.3920  164.7578
 R0Z  H17  H  HCH2  0   0.235  163.6752  156.6585  163.6639
 R0Z  H18  H  HCH2  0   0.238  164.1477  158.4915  167.5846
 R0Z  H19  H  HCH2  0   0.192  165.5834  159.4838  167.3386
 R0Z  H20  H  HCH2  0   0.238  162.6972  160.3627  167.7415
 R0Z  H21  H  HCH2  0   0.237  164.0919  160.7738  168.7181
 R0Z  H22  H  HCR6  0   0.249  163.1811  163.1850  168.3537
 R0Z  H23  H  HCR6  0   0.263  164.9712  162.8039  163.7834
 R0Z  H24  H  HCH2  0   0.259  164.6641  160.4084  163.9436
 R0Z  H25  H  HCH2  0   0.211  166.0020  160.3624  165.0785
 R0Z  H26  H  HCH3  0   0.256  164.6462  166.2566  162.8498
 R0Z  H27  H  HCH3  0   0.227  165.7112  164.8674  163.1188
 R0Z  H28  H  HCH3  0   0.216  164.0193  164.6089  162.6446
 R0Z  H29  H  HCH3  0   0.234  163.8444  167.1940  167.9234
 R0Z  H30  H  HCH3  0   0.215  164.8775  165.8234  168.3702
 R0Z  H31  H  HCH3  0   0.221  165.0197  166.5595  166.7602
 R0Z  H32  H  HNR6  0   0.434  161.7580  165.2948  161.4816
 R0Z  H33  H  HNH1  0   0.424  163.0168  161.6311  159.5151
 R0Z  O39  O  O2    0  -0.461  164.2963  165.3020  164.5863

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
 R0Z  C15  C14  aromatic  1.375  0.020  1.375
 R0Z  C15  C16  aromatic  1.393  0.020  1.393
 R0Z  C14  C11  aromatic  1.398  0.020  1.398
 R0Z  O13  C12  double    1.226  0.020  1.226
 R0Z  C16  C17  aromatic  1.385  0.020  1.385
 R0Z  C11  C12  single    1.466  0.020  1.466
 R0Z  C11  C10  aromatic  1.407  0.020  1.407
 R0Z  C12  C07  single    1.461  0.020  1.461
 R0Z  C17  C10  aromatic  1.421  0.020  1.421
 R0Z  C17  C18  single    1.491  0.020  1.491
 R0Z  C10  N09  single    1.356  0.020  1.356
 R0Z  C07  C06  aromatic  1.405  0.020  1.405
 R0Z  C07  C08  aromatic  1.395  0.020  1.395
 R0Z  C06  C05  aromatic  1.371  0.020  1.371
 R0Z  N20  C18  single    1.351  0.020  1.351
 R0Z  N20  C21  single    1.403  0.020  1.403
 R0Z  C18  O19  double    1.227  0.020  1.227
 R0Z  N09  C08  single    1.363  0.020  1.363
 R0Z  C08  C03  aromatic  1.416  0.020  1.416
 R0Z  C05  C04  aromatic  1.404  0.020  1.404
 R0Z  C21  C22  aromatic  1.396  0.020  1.396
 R0Z  C21  C26  aromatic  1.394  0.020  1.394
 R0Z  C22  C23  aromatic  1.384  0.020  1.384
 R0Z  C03  C04  aromatic  1.377  0.020  1.377
 R0Z  C03  O02  single    1.342  0.020  1.342
 R0Z  C26  C25  aromatic  1.387  0.020  1.387
 R0Z  C23  C24  aromatic  1.393  0.020  1.393
 R0Z  O02  C01  single    1.416  0.020  1.416
 R0Z  C25  C24  aromatic  1.391  0.020  1.391
 R0Z  C24  C27  single    1.499  0.020  1.499
 R0Z  C40  O39  single    1.410  0.020  1.410
 R0Z  C27  C28  single    1.536  0.020  1.536
 R0Z  C38  C37  single    1.502  0.020  1.502
 R0Z  C38  N29  single    1.445  0.020  1.445
 R0Z  C36  C37  aromatic  1.395  0.020  1.395
 R0Z  C36  C35  aromatic  1.387  0.020  1.387
 R0Z  O39  C35  single    1.346  0.020  1.346
 R0Z  C28  N29  single    1.451  0.020  1.451
 R0Z  C37  C32  aromatic  1.387  0.020  1.387
 R0Z  C35  C34  aromatic  1.406  0.020  1.406
 R0Z  N29  C30  single    1.448  0.020  1.448
 R0Z  C30  C31  single    1.522  0.020  1.522
 R0Z  C32  C31  single    1.505  0.020  1.505
 R0Z  C32  C33  aromatic  1.396  0.020  1.396
 R0Z  C34  C33  aromatic  1.381  0.020  1.381
 R0Z  C34  O41  single    1.362  0.020  1.362
 R0Z  O41  C42  single    1.419  0.020  1.419
 R0Z  C15  H1   single    0.930  0.020  1.080
 R0Z  C22  H2   single    0.930  0.020  1.080
 R0Z  C26  H3   single    0.930  0.020  1.080
 R0Z  C28  H4   single    0.970  0.020  1.090
 R0Z  C28  H5   single    0.970  0.020  1.090
 R0Z  C01  H6   single    0.970  0.020  1.090
 R0Z  C01  H7   single    0.970  0.020  1.090
 R0Z  C01  H8   single    0.970  0.020  1.090
 R0Z  C04  H9   single    0.930  0.020  1.080
 R0Z  C05  H10  single    0.930  0.020  1.080
 R0Z  C06  H11  single    0.930  0.020  1.080
 R0Z  C14  H12  single    0.930  0.020  1.080
 R0Z  C16  H13  single    0.930  0.020  1.080
 R0Z  C23  H14  single    0.930  0.020  1.080
 R0Z  C25  H15  single    0.930  0.020  1.080
 R0Z  C27  H16  single    0.970  0.020  1.090
 R0Z  C27  H17  single    0.970  0.020  1.090
 R0Z  C30  H18  single    0.970  0.020  1.090
 R0Z  C30  H19  single    0.970  0.020  1.090
 R0Z  C31  H20  single    0.970  0.020  1.090
 R0Z  C31  H21  single    0.970  0.020  1.090
 R0Z  C33  H22  single    0.930  0.020  1.080
 R0Z  C36  H23  single    0.930  0.020  1.080
 R0Z  C38  H24  single    0.970  0.020  1.090
 R0Z  C38  H25  single    0.970  0.020  1.090
 R0Z  C40  H26  single    0.970  0.020  1.090
 R0Z  C40  H27  single    0.970  0.020  1.090
 R0Z  C40  H28  single    0.970  0.020  1.090
 R0Z  C42  H29  single    0.970  0.020  1.090
 R0Z  C42  H30  single    0.970  0.020  1.090
 R0Z  C42  H31  single    0.970  0.020  1.090
 R0Z  N09  H32  single    0.860  0.020  1.020
 R0Z  N20  H33  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
 R0Z  N09  C10  C11  119.27  3.000
 R0Z  N09  C10  C17  121.22  3.000
 R0Z  C11  C10  C17  119.51  3.000
 R0Z  H1   C15  C16  119.94  3.000
 R0Z  H1   C15  C14  120.82  3.000
 R0Z  C16  C15  C14  119.24  3.000
 R0Z  C18  C17  C16  121.31  3.000
 R0Z  C18  C17  C10  120.25  3.000
 R0Z  C16  C17  C10  118.43  3.000
 R0Z  N20  C21  C26  124.49  3.000
 R0Z  C26  C21  C22  118.85  3.000
 R0Z  N20  C21  C22  116.65  3.000
 R0Z  H2   C22  C23  119.54  3.000
 R0Z  H2   C22  C21  119.80  3.000
 R0Z  C23  C22  C21  120.65  3.000
 R0Z  C27  C24  C25  120.87  3.000
 R0Z  C27  C24  C23  121.28  3.000
 R0Z  C25  C24  C23  117.60  3.000
 R0Z  H3   C26  C25  119.21  3.000
 R0Z  H3   C26  C21  121.18  3.000
 R0Z  C25  C26  C21  119.61  3.000
 R0Z  H5   C28  H4   105.96  3.000
 R0Z  H5   C28  N29  111.61  3.000
 R0Z  H4   C28  N29  109.58  3.000
 R0Z  H5   C28  C27  109.52  3.000
 R0Z  H4   C28  C27  107.89  3.000
 R0Z  N29  C28  C27  112.03  3.000
 R0Z  H8   C01  H7   109.21  3.000
 R0Z  H8   C01  H6   109.51  3.000
 R0Z  H7   C01  H6   108.59  3.000
 R0Z  H8   C01  O02  111.20  3.000
 R0Z  H7   C01  O02  111.52  3.000
 R0Z  H6   C01  O02  106.74  3.000
 R0Z  O02  C03  C08  114.86  3.000
 R0Z  O02  C03  C04  125.81  3.000
 R0Z  C08  C03  C04  119.33  3.000
 R0Z  H9   C04  C05  119.01  3.000
 R0Z  H9   C04  C03  120.63  3.000
 R0Z  C05  C04  C03  120.37  3.000
 R0Z  H10  C05  C06  120.36  3.000
 R0Z  H10  C05  C04  118.99  3.000
 R0Z  C06  C05  C04  120.65  3.000
 R0Z  H11  C06  C07  119.29  3.000
 R0Z  H11  C06  C05  120.73  3.000
 R0Z  C07  C06  C05  119.98  3.000
 R0Z  C12  C07  C08  119.49  3.000
 R0Z  C08  C07  C06  119.67  3.000
 R0Z  C12  C07  C06  120.84  3.000
 R0Z  N09  C08  C07  121.22  3.000
 R0Z  N09  C08  C03  118.78  3.000
 R0Z  C07  C08  C03  120.00  3.000
 R0Z  C14  C11  C12  119.52  3.000
 R0Z  C12  C11  C10  120.84  3.000
 R0Z  C14  C11  C10  119.64  3.000
 R0Z  O13  C12  C11  121.90  3.000
 R0Z  C11  C12  C07  115.96  3.000
 R0Z  O13  C12  C07  122.14  3.000
 R0Z  H12  C14  C11  118.71  3.000
 R0Z  H12  C14  C15  120.31  3.000
 R0Z  C11  C14  C15  120.97  3.000
 R0Z  H13  C16  C17  119.99  3.000
 R0Z  H13  C16  C15  117.94  3.000
 R0Z  C17  C16  C15  122.06  3.000
 R0Z  O19  C18  N20  123.07  3.000
 R0Z  O19  C18  C17  121.52  3.000
 R0Z  N20  C18  C17  115.40  3.000
 R0Z  H14  C23  C24  119.84  3.000
 R0Z  H14  C23  C22  119.01  3.000
 R0Z  C24  C23  C22  121.13  3.000
 R0Z  H15  C25  C26  118.55  3.000
 R0Z  H15  C25  C24  119.32  3.000
 R0Z  C26  C25  C24  122.11  3.000
 R0Z  H17  C27  H16  107.13  3.000
 R0Z  H17  C27  C28  108.51  3.000
 R0Z  H16  C27  C28  108.44  3.000
 R0Z  H17  C27  C24  110.66  3.000
 R0Z  H16  C27  C24  109.98  3.000
 R0Z  C28  C27  C24  111.96  3.000
 R0Z  H19  C30  H18  106.81  3.000
 R0Z  H19  C30  N29  112.07  3.000
 R0Z  H18  C30  N29  109.30  3.000
 R0Z  H19  C30  C31  109.88  3.000
 R0Z  H18  C30  C31  109.25  3.000
 R0Z  N29  C30  C31  109.46  3.000
 R0Z  H21  C31  H20  106.42  3.000
 R0Z  H21  C31  C32  110.43  3.000
 R0Z  H20  C31  C32  109.10  3.000
 R0Z  H21  C31  C30  109.80  3.000
 R0Z  H20  C31  C30  108.89  3.000
 R0Z  C32  C31  C30  112.02  3.000
 R0Z  C37  C32  C33  118.46  3.000
 R0Z  C33  C32  C31  120.94  3.000
 R0Z  C37  C32  C31  120.58  3.000
 R0Z  H22  C33  C34  118.37  3.000
 R0Z  H22  C33  C32  119.85  3.000
 R0Z  C34  C33  C32  121.78  3.000
 R0Z  O41  C34  C35  120.47  3.000
 R0Z  O41  C34  C33  119.87  3.000
 R0Z  C35  C34  C33  119.63  3.000
 R0Z  O39  C35  C36  124.75  3.000
 R0Z  O39  C35  C34  116.53  3.000
 R0Z  C36  C35  C34  118.72  3.000
 R0Z  H23  C36  C37  118.33  3.000
 R0Z  H23  C36  C35  120.49  3.000
 R0Z  C37  C36  C35  121.17  3.000
 R0Z  C38  C37  C36  119.19  3.000
 R0Z  C36  C37  C32  120.25  3.000
 R0Z  C38  C37  C32  120.56  3.000
 R0Z  H25  C38  H24  106.04  3.000
 R0Z  H25  C38  N29  111.13  3.000
 R0Z  H24  C38  N29  109.90  3.000
 R0Z  H25  C38  C37  108.91  3.000
 R0Z  H24  C38  C37  109.09  3.000
 R0Z  N29  C38  C37  111.60  3.000
 R0Z  H28  C40  H27  108.63  3.000
 R0Z  H28  C40  H26  109.00  3.000
 R0Z  H27  C40  H26  108.62  3.000
 R0Z  H28  C40  O39  111.77  3.000
 R0Z  H27  C40  O39  112.08  3.000
 R0Z  H26  C40  O39  106.65  3.000
 R0Z  H31  C42  H30  108.70  3.000
 R0Z  H31  C42  H29  108.65  3.000
 R0Z  H30  C42  H29  108.70  3.000
 R0Z  H31  C42  O41  112.23  3.000
 R0Z  H30  C42  O41  111.31  3.000
 R0Z  H29  C42  O41  107.16  3.000
 R0Z  H32  N09  C08  119.68  3.000
 R0Z  H32  N09  C10  116.92  3.000
 R0Z  C08  N09  C10  123.19  3.000
 R0Z  H33  N20  C18  116.76  3.000
 R0Z  H33  N20  C21  114.19  3.000
 R0Z  C18  N20  C21  128.43  3.000
 R0Z  C38  N29  C30  110.18  3.000
 R0Z  C30  N29  C28  115.78  3.000
 R0Z  C38  N29  C28  113.05  3.000
 R0Z  C03  O02  C01  118.39  3.000
 R0Z  C42  O41  C34  114.98  3.000
 R0Z  C40  O39  C35  118.25  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
 R0Z  CONST_01  C15  C14  C11  C10     0.00   0.0  0
 R0Z  CONST_02  C15  C16  C17  C10     0.00   0.0  0
 R0Z  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 R0Z  CONST_04  C14  C11  C10  C17     0.00   0.0  0
 R0Z  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 R0Z  CONST_06  C24  C25  C26  C21     0.00   0.0  0
 R0Z  CONST_07  C25  C26  C21  C22     0.00   0.0  0
 R0Z  CONST_08  C25  C24  C23  C22     0.00   0.0  0
 R0Z  CONST_09  C23  C22  C21  C26     0.00   0.0  0
 R0Z  CONST_10  C23  C24  C25  C26     0.00   0.0  0
 R0Z  CONST_11  C06  C07  C08  C03     0.00   0.0  0
 R0Z  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 R0Z  CONST_13  C07  C06  C05  C04     0.00   0.0  0
 R0Z  CONST_14  C07  C08  C03  C04     0.00   0.0  0
 R0Z  CONST_15  C08  C07  C06  C05     0.00   0.0  0
 R0Z  CONST_16  C08  C03  C04  C05     0.00   0.0  0
 R0Z  CONST_17  C16  C15  C14  C11     0.00   0.0  0
 R0Z  CONST_18  C16  C17  C10  C11     0.00   0.0  0
 R0Z  CONST_19  C35  C36  C37  C32     0.00   0.0  0
 R0Z  CONST_20  C35  C34  C33  C32     0.00   0.0  0
 R0Z  CONST_21  C36  C37  C32  C33     0.00   0.0  0
 R0Z  CONST_22  C36  C35  C34  C33     0.00   0.0  0
 R0Z  CONST_23  C37  C36  C35  C34     0.00   0.0  0
 R0Z  CONST_24  C37  C32  C33  C34     0.00   0.0  0
 R0Z  CONST_25  C18  C17  C16  C15   180.00   0.0  0
 R0Z  CONST_26  C27  C24  C23  C22   180.00   0.0  0
 R0Z  CONST_27  C27  C24  C25  C26   180.00   0.0  0
 R0Z  CONST_28  O02  C03  C04  C05   180.00   0.0  0
 R0Z  CONST_29  O02  C03  C08  C07   180.00   0.0  0
 R0Z  CONST_30  C18  C17  C10  C11   180.00   0.0  0
 R0Z  CONST_31  N09  C10  C17  C18     0.00   0.0  0
 R0Z  CONST_32  N20  C21  C22  C23   180.00   0.0  0
 R0Z  CONST_33  N20  C21  C26  C25   180.00   0.0  0
 R0Z  CONST_34  O41  C34  C33  C32   180.00   0.0  0
 R0Z  CONST_35  O39  C35  C34  C33   180.00   0.0  0
 R0Z  CONST_36  O41  C34  C35  C36   180.00   0.0  0
 R0Z  CONST_37  O39  C35  C36  C37   180.00   0.0  0
 R0Z  CONST_38  O02  C03  C08  N09     0.00   0.0  0
 R0Z  CONST_39  H12  C14  C11  C10   180.00   0.0  0
 R0Z  CONST_40  H13  C16  C17  C10   180.00   0.0  0
 R0Z  CONST_41  H1   C15  C16  C17   180.00   0.0  0
 R0Z  CONST_42  H14  C23  C22  C21   180.00   0.0  0
 R0Z  CONST_43  H15  C25  C26  C21   180.00   0.0  0
 R0Z  CONST_44  H3   C26  C21  C22   180.00   0.0  0
 R0Z  CONST_45  H2   C22  C23  C24   180.00   0.0  0
 R0Z  CONST_46  H10  C05  C04  C03   180.00   0.0  0
 R0Z  CONST_47  H11  C06  C05  C04   180.00   0.0  0
 R0Z  CONST_48  H9   C04  C05  C06   180.00   0.0  0
 R0Z  CONST_49  H22  C33  C32  C31     0.00   0.0  0
 R0Z  CONST_50  H23  C36  C37  C32   180.00   0.0  0
 R0Z  CONST_51  C21  N20  C18  C17   180.00   0.0  0
 R0Z  CONST_54  H33  N20  C21  C22     0.00   0.0  0
 R0Z  CONST_55  O19  C18  N20  C21     0.00   0.0  0
 R0Z  Var_01    C37  C38  N29  C30   -55.63  30.0  1
 R0Z  Var_02    C37  C32  C31  C30    14.77  30.0  1
 R0Z  Var_03    C38  N29  C30  C31    68.80  30.0  1
 R0Z  Var_04    N29  C38  C37  C32    22.75  30.0  1
 R0Z  Var_05    N29  C30  C31  C32   -46.33  30.0  1
 R0Z  Var_06    N20  C18  C17  C10  -154.44  30.0  2
 R0Z  Var_07    N29  C28  C27  C24    54.62  30.0  3
 R0Z  Var_08    C23  C24  C27  C28    85.47  30.0  1
 R0Z  Var_09    C08  C03  O02  C01   177.55  30.0  2
 R0Z  Var_10    H6   C01  O02  C03  -178.65  30.0  3
 R0Z  Var_11    H29  C42  O41  C34  -179.64  30.0  3
 R0Z  Var_12    H26  C40  O39  C35   177.58  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
 R0Z  plan-1  C21  0.020
 R0Z  plan-1  C22  0.020
 R0Z  plan-1  C24  0.020
 R0Z  plan-1  C26  0.020
 R0Z  plan-1  C23  0.020
 R0Z  plan-1  C25  0.020
 R0Z  plan-1  C27  0.020
 R0Z  plan-1  N20  0.020
 R0Z  plan-1  H2   0.020
 R0Z  plan-1  H3   0.020
 R0Z  plan-1  H14  0.020
 R0Z  plan-1  H15  0.020
 R0Z  plan-2  C31  0.020
 R0Z  plan-2  C32  0.020
 R0Z  plan-2  C33  0.020
 R0Z  plan-2  C34  0.020
 R0Z  plan-2  C35  0.020
 R0Z  plan-2  C36  0.020
 R0Z  plan-2  C37  0.020
 R0Z  plan-2  C38  0.020
 R0Z  plan-2  O41  0.020
 R0Z  plan-2  H22  0.020
 R0Z  plan-2  H23  0.020
 R0Z  plan-2  O39  0.020
 R0Z  plan-3  C10  0.020
 R0Z  plan-3  C15  0.020
 R0Z  plan-3  C17  0.020
 R0Z  plan-3  C03  0.020
 R0Z  plan-3  C04  0.020
 R0Z  plan-3  C05  0.020
 R0Z  plan-3  C06  0.020
 R0Z  plan-3  C07  0.020
 R0Z  plan-3  C08  0.020
 R0Z  plan-3  C11  0.020
 R0Z  plan-3  C12  0.020
 R0Z  plan-3  C14  0.020
 R0Z  plan-3  C16  0.020
 R0Z  plan-3  C18  0.020
 R0Z  plan-3  N09  0.020
 R0Z  plan-3  O02  0.020
 R0Z  plan-3  O13  0.020
 R0Z  plan-3  H1   0.020
 R0Z  plan-3  H9   0.020
 R0Z  plan-3  H10  0.020
 R0Z  plan-3  H11  0.020
 R0Z  plan-3  H12  0.020
 R0Z  plan-3  H13  0.020
 R0Z  plan-3  H32  0.020
 R0Z  plan-4  C17  0.020
 R0Z  plan-4  C21  0.020
 R0Z  plan-4  C18  0.020
 R0Z  plan-4  N20  0.020
 R0Z  plan-4  O19  0.020
 R0Z  plan-4  H33  0.020

