# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 21:16:14 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: 4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(OCc5ccccc5)c4
#
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
 LZP  LZP  4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione}  ligand  82  48  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LZP
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
 LZP  C1    C  CR16  0  -0.241    9.8679   2.4926   4.6283
 LZP  C2    C  CR16  0  -0.262    9.7938   1.3690   5.4393
 LZP  C3    C  CR16  0  -0.242    9.5414   0.1239   4.8747
 LZP  C4    C  CR16  0  -0.285    9.3637   0.0056   3.5043
 LZP  C5    C  CR6   0   0.099    9.4354   1.1290   2.6838
 LZP  C6    C  CR16  0  -0.300    9.6859   2.3712   3.2563
 LZP  C7    C  CH2   0  -0.272    9.2208   1.0003   1.2067
 LZP  C8    C  CR6   0   0.417    7.3807   0.6761  -0.2697
 LZP  C9    C  CR16  0  -0.372    8.1915   0.7349  -1.4031
 LZP  C10   C  CR16  0  -0.222    7.6256   0.5869  -2.6629
 LZP  C11   C  CR16  0  -0.310    6.2662   0.3818  -2.8156
 LZP  C12   C  CR6   0   0.009    5.4543   0.3175  -1.6819
 LZP  C13   C  CR16  0  -0.369    6.0132   0.4628  -0.4171
 LZP  C14   C  C     0   0.379    3.9904   0.0980  -1.7839
 LZP  C15   C  CH2   0  -0.714    3.3631   0.0635  -3.1558
 LZP  C16   C  C     0   0.331    1.8828  -0.1932  -3.0739
 LZP  C17   C  C     0   0.496    1.4737  -1.4958  -2.3887
 LZP  C18   C  CH2   0  -0.318   -0.0822  -0.3110  -0.8674
 LZP  C19   C  CH2   0  -0.315    0.1208  -0.3930   0.6424
 LZP  C20   C  CH2   0  -0.323    0.1478  -2.8211   0.4984
 LZP  C21   C  CH2   0  -0.324   -0.0790  -2.7363  -1.0009
 LZP  N1    N  NT    0  -0.452    0.4537  -1.4896  -1.5239
 LZP  N2    N  NT    0  -0.453   -0.3942  -1.6473   1.1619
 LZP  O1    O  O2    0  -0.467    7.8260   0.8155   0.9926
 LZP  O2    O  O     0  -0.383    3.2951  -0.0282  -0.7975
 LZP  O3    O  O     0  -0.353    1.0638   0.4810  -3.6436
 LZP  O4    O  O     0  -0.477    2.0571  -2.4947  -2.7840
 LZP  C22   C  C     0   0.496   -1.3884  -1.7673   2.0477
 LZP  C23   C  C     0   0.330   -1.7817  -0.5596   2.8969
 LZP  C24   C  CH2   0  -0.715   -3.2608  -0.3343   3.0636
 LZP  C25   C  C     0   0.380   -3.9284  -0.1214   1.7269
 LZP  C26   C  CR16  0  -0.368   -6.0050   0.2973   0.4606
 LZP  C27   C  CR6   0   0.010   -5.3982   0.0787   1.6923
 LZP  C28   C  CR16  0  -0.311   -6.1684   0.0530   2.8560
 LZP  C29   C  CR16  0  -0.221   -7.5352   0.2457   2.7664
 LZP  C30   C  CR16  0  -0.372   -8.1494   0.4633   1.5398
 LZP  C31   C  CR6   0   0.417   -7.3809   0.4907   0.3761
 LZP  C32   C  CH2   0  -0.274   -9.2819   0.8674  -1.0073
 LZP  C33   C  CR16  0  -0.288   -9.6376  -0.0163  -3.3277
 LZP  C34   C  CR6   0   0.101   -9.5560   1.0740  -2.4654
 LZP  C35   C  CR16  0  -0.297   -9.7058   2.3575  -2.9804
 LZP  C36   C  CR16  0  -0.241   -9.9385   2.5517  -4.3357
 LZP  C37   C  CR16  0  -0.261  -10.0183   1.4594  -5.1889
 LZP  C38   C  CR16  0  -0.242   -9.8679   0.1739  -4.6826
 LZP  O5    O  O     0  -0.477   -1.9557  -2.8116   2.3342
 LZP  O6    O  O     0  -0.352   -0.9456   0.0552   3.5075
 LZP  O7    O  O     0  -0.382   -3.2588  -0.1009   0.7151
 LZP  O8    O  O2    0  -0.467   -7.8766   0.6970  -0.8578
 LZP  H1    H  HCR6  0   0.259   10.0675   3.4640   5.0617
 LZP  H2    H  HCR6  0   0.259    9.9337   1.4607   6.5085
 LZP  H3    H  HCR6  0   0.259    9.4872  -0.7547   5.5043
 LZP  H4    H  HCR6  0   0.255    9.1733  -0.9687   3.0698
 LZP  H6    H  HCR6  0   0.255    9.7427   3.2501   2.6250
 LZP  H7    H  HCH2  0   0.247    9.5713   1.8997   0.6904
 LZP  H7A   H  HCH2  0   0.245    9.7775   0.1454   0.8076
 LZP  H9    H  HCR6  0   0.294    9.2578   0.8967  -1.3272
 LZP  H10   H  HCR6  0   0.272    8.2648   0.6356  -3.5341
 LZP  H11   H  HCR6  0   0.269    5.8561   0.2706  -3.8098
 LZP  H13   H  HCR6  0   0.271    5.3873   0.4158   0.4651
 LZP  H15   H  HCH2  0   0.324    3.5467   1.0072  -3.6739
 LZP  H15A  H  HCH2  0   0.324    3.8264  -0.7208  -3.7620
 LZP  H18   H  HCH2  0   0.264   -1.1481  -0.2304  -1.0912
 LZP  H18A  H  HCH2  0   0.284    0.3997   0.5942  -1.2233
 LZP  H19   H  HCH2  0   0.265    1.1845  -0.3166   0.8765
 LZP  H19A  H  HCH2  0   0.283   -0.3804   0.4573   1.0937
 LZP  H20   H  HCH2  0   0.282   -0.3199  -3.7182   0.8944
 LZP  H20A  H  HCH2  0   0.267    1.2196  -2.8780   0.7095
 LZP  H21   H  HCH2  0   0.282    0.3950  -3.5790  -1.4966
 LZP  H21A  H  HCH2  0   0.267   -1.1501  -2.7764  -1.2183
 LZP  H24   H  HCH2  0   0.323   -3.6979  -1.2008   3.5689
 LZP  H24A  H  HCH2  0   0.323   -3.4300   0.5274   3.7134
 LZP  H26   H  HCR6  0   0.272   -5.4104   0.3183  -0.4440
 LZP  H28   H  HCR6  0   0.267   -5.7202  -0.1151   3.8255
 LZP  H29   H  HCR6  0   0.272   -8.1424   0.2286   3.6614
 LZP  H30   H  HCR6  0   0.294   -9.2204   0.6094   1.5130
 LZP  H32   H  HCH2  0   0.247   -9.6249   1.7312  -0.4288
 LZP  H32A  H  HCH2  0   0.245   -9.8099  -0.0176  -0.6363
 LZP  H35   H  HCR6  0   0.255   -9.6448   3.2119  -2.3166
 LZP  H36   H  HCR6  0   0.259  -10.0590   3.5546  -4.7239
 LZP  H37   H  HCR6  0   0.259  -10.1994   1.6080  -6.2455
 LZP  H38   H  HCR6  0   0.259   -9.9344  -0.6802  -5.3438
 LZP  H33   H  HCR6  0   0.255   -9.5269  -1.0210  -2.9371

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
 LZP  C1   C2    aromatic  1.388  0.020  1.388
 LZP  C1   C6    aromatic  1.389  0.020  1.389
 LZP  C2   C3    aromatic  1.390  0.020  1.390
 LZP  C3   C4    aromatic  1.387  0.020  1.387
 LZP  C4   C5    aromatic  1.393  0.020  1.393
 LZP  C5   C6    aromatic  1.390  0.020  1.390
 LZP  C5   C7    single    1.498  0.020  1.498
 LZP  C7   O1    single    1.423  0.020  1.423
 LZP  C8   C9    aromatic  1.395  0.020  1.395
 LZP  C8   C13   aromatic  1.392  0.020  1.392
 LZP  C8   O1    single    1.346  0.020  1.346
 LZP  C9   C10   aromatic  1.389  0.020  1.389
 LZP  C10  C11   aromatic  1.383  0.020  1.383
 LZP  C11  C12   aromatic  1.396  0.020  1.396
 LZP  C12  C13   aromatic  1.390  0.020  1.390
 LZP  C12  C14   single    1.484  0.020  1.484
 LZP  C14  C15   single    1.509  0.020  1.509
 LZP  C14  O2    double    1.213  0.020  1.213
 LZP  C15  C16   single    1.505  0.020  1.505
 LZP  C16  C17   single    1.528  0.020  1.528
 LZP  C16  O3    double    1.204  0.020  1.204
 LZP  C17  N1    single    1.337  0.020  1.337
 LZP  C17  O4    double    1.222  0.020  1.222
 LZP  C18  C19   single    1.526  0.020  1.526
 LZP  C18  N1    single    1.452  0.020  1.452
 LZP  C19  N2    single    1.452  0.020  1.452
 LZP  C20  C21   single    1.519  0.020  1.519
 LZP  C20  N2    single    1.453  0.020  1.453
 LZP  C21  N1    single    1.453  0.020  1.453
 LZP  N2   C22   single    1.337  0.020  1.337
 LZP  C22  C23   single    1.528  0.020  1.528
 LZP  C22  O5    double    1.223  0.020  1.223
 LZP  C23  C24   single    1.505  0.020  1.505
 LZP  C23  O6    double    1.204  0.020  1.204
 LZP  C24  C25   single    1.509  0.020  1.509
 LZP  C25  C27   single    1.484  0.020  1.484
 LZP  C25  O7    double    1.213  0.020  1.213
 LZP  C26  C27   aromatic  1.390  0.020  1.390
 LZP  C26  C31   aromatic  1.392  0.020  1.392
 LZP  C27  C28   aromatic  1.396  0.020  1.396
 LZP  C28  C29   aromatic  1.383  0.020  1.383
 LZP  C29  C30   aromatic  1.389  0.020  1.389
 LZP  C30  C31   aromatic  1.395  0.020  1.395
 LZP  C31  O8    single    1.346  0.020  1.346
 LZP  C32  C34   single    1.498  0.020  1.498
 LZP  C32  O8    single    1.423  0.020  1.423
 LZP  C33  C34   aromatic  1.393  0.020  1.393
 LZP  C33  C38   aromatic  1.387  0.020  1.387
 LZP  C34  C35   aromatic  1.391  0.020  1.391
 LZP  C35  C36   aromatic  1.389  0.020  1.389
 LZP  C36  C37   aromatic  1.388  0.020  1.388
 LZP  C37  C38   aromatic  1.390  0.020  1.390
 LZP  C1   H1    single    0.930  0.020  1.080
 LZP  C2   H2    single    0.930  0.020  1.080
 LZP  C3   H3    single    0.930  0.020  1.080
 LZP  C4   H4    single    0.930  0.020  1.080
 LZP  C6   H6    single    0.930  0.020  1.080
 LZP  C7   H7    single    0.970  0.020  1.090
 LZP  C7   H7A   single    0.970  0.020  1.090
 LZP  C9   H9    single    0.930  0.020  1.080
 LZP  C10  H10   single    0.930  0.020  1.080
 LZP  C11  H11   single    0.930  0.020  1.080
 LZP  C13  H13   single    0.930  0.020  1.080
 LZP  C15  H15   single    0.970  0.020  1.090
 LZP  C15  H15A  single    0.970  0.020  1.090
 LZP  C18  H18   single    0.970  0.020  1.090
 LZP  C18  H18A  single    0.970  0.020  1.090
 LZP  C19  H19   single    0.970  0.020  1.090
 LZP  C19  H19A  single    0.970  0.020  1.090
 LZP  C20  H20   single    0.970  0.020  1.090
 LZP  C20  H20A  single    0.970  0.020  1.090
 LZP  C21  H21   single    0.970  0.020  1.090
 LZP  C21  H21A  single    0.970  0.020  1.090
 LZP  C24  H24   single    0.970  0.020  1.090
 LZP  C24  H24A  single    0.970  0.020  1.090
 LZP  C26  H26   single    0.930  0.020  1.080
 LZP  C28  H28   single    0.930  0.020  1.080
 LZP  C29  H29   single    0.930  0.020  1.080
 LZP  C30  H30   single    0.930  0.020  1.080
 LZP  C32  H32   single    0.970  0.020  1.090
 LZP  C32  H32A  single    0.970  0.020  1.090
 LZP  C33  H33   single    0.930  0.020  1.080
 LZP  C35  H35   single    0.930  0.020  1.080
 LZP  C36  H36   single    0.930  0.020  1.080
 LZP  C37  H37   single    0.930  0.020  1.080
 LZP  C38  H38   single    0.930  0.020  1.080

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
 LZP  H1    C1   C6   119.87  3.000
 LZP  H1    C1   C2   120.17  3.000
 LZP  C6    C1   C2   119.95  3.000
 LZP  H2    C2   C3   120.04  3.000
 LZP  H2    C2   C1   120.12  3.000
 LZP  C3    C2   C1   119.84  3.000
 LZP  H3    C3   C4   119.94  3.000
 LZP  H3    C3   C2   120.00  3.000
 LZP  C4    C3   C2   120.06  3.000
 LZP  H4    C4   C5   119.87  3.000
 LZP  H4    C4   C3   119.69  3.000
 LZP  C5    C4   C3   120.44  3.000
 LZP  C7    C5   C6   120.56  3.000
 LZP  C7    C5   C4   120.27  3.000
 LZP  C6    C5   C4   119.16  3.000
 LZP  H6    C6   C5   119.61  3.000
 LZP  H6    C6   C1   119.84  3.000
 LZP  C5    C6   C1   120.55  3.000
 LZP  H7A   C7   H7   107.85  3.000
 LZP  H7A   C7   O1   109.99  3.000
 LZP  H7    C7   O1   110.45  3.000
 LZP  H7A   C7   C5   110.70  3.000
 LZP  H7    C7   C5   110.40  3.000
 LZP  O1    C7   C5   107.45  3.000
 LZP  O1    C8   C13  116.12  3.000
 LZP  O1    C8   C9   124.44  3.000
 LZP  C13   C8   C9   119.44  3.000
 LZP  H9    C9   C10  118.78  3.000
 LZP  H9    C9   C8   121.51  3.000
 LZP  C10   C9   C8   119.72  3.000
 LZP  H10   C10  C11  119.90  3.000
 LZP  H10   C10  C9   119.01  3.000
 LZP  C11   C10  C9   121.08  3.000
 LZP  H11   C11  C12  121.43  3.000
 LZP  H11   C11  C10  119.31  3.000
 LZP  C12   C11  C10  119.26  3.000
 LZP  C14   C12  C13  118.33  3.000
 LZP  C14   C12  C11  121.65  3.000
 LZP  C13   C12  C11  120.01  3.000
 LZP  H13   C13  C12  120.28  3.000
 LZP  H13   C13  C8   119.23  3.000
 LZP  C12   C13  C8   120.48  3.000
 LZP  O2    C14  C15  119.90  3.000
 LZP  O2    C14  C12  121.66  3.000
 LZP  C15   C14  C12  118.43  3.000
 LZP  H15A  C15  H15  106.58  3.000
 LZP  H15A  C15  C16  108.93  3.000
 LZP  H15   C15  C16  109.79  3.000
 LZP  H15A  C15  C14  110.13  3.000
 LZP  H15   C15  C14  109.98  3.000
 LZP  C16   C15  C14  111.31  3.000
 LZP  O3    C16  C17  120.49  3.000
 LZP  O3    C16  C15  123.23  3.000
 LZP  C17   C16  C15  115.68  3.000
 LZP  O4    C17  N1   125.23  3.000
 LZP  O4    C17  C16  115.08  3.000
 LZP  N1    C17  C16  119.37  3.000
 LZP  H18A  C18  H18  107.74  3.000
 LZP  H18A  C18  N1   111.40  3.000
 LZP  H18   C18  N1   109.12  3.000
 LZP  H18A  C18  C19  108.07  3.000
 LZP  H18   C18  C19  109.67  3.000
 LZP  N1    C18  C19  110.78  3.000
 LZP  H19A  C19  H19  107.81  3.000
 LZP  H19A  C19  N2   111.36  3.000
 LZP  H19   C19  N2   109.22  3.000
 LZP  H19A  C19  C18  107.94  3.000
 LZP  H19   C19  C18  109.76  3.000
 LZP  N2    C19  C18  110.69  3.000
 LZP  H20A  C20  H20  107.97  3.000
 LZP  H20A  C20  N2   108.63  3.000
 LZP  H20   C20  N2   109.88  3.000
 LZP  H20A  C20  C21  109.86  3.000
 LZP  H20   C20  C21  109.98  3.000
 LZP  N2    C20  C21  110.49  3.000
 LZP  H21A  C21  H21  107.95  3.000
 LZP  H21A  C21  N1   108.60  3.000
 LZP  H21   C21  N1   109.95  3.000
 LZP  H21A  C21  C20  109.91  3.000
 LZP  H21   C21  C20  110.00  3.000
 LZP  N1    C21  C20  110.39  3.000
 LZP  C21   N1   C18  113.48  3.000
 LZP  C21   N1   C17  120.56  3.000
 LZP  C18   N1   C17  125.29  3.000
 LZP  C22   N2   C20  120.49  3.000
 LZP  C22   N2   C19  125.33  3.000
 LZP  C20   N2   C19  113.71  3.000
 LZP  C8    O1   C7   118.61  3.000
 LZP  O5    C22  C23  115.18  3.000
 LZP  O5    C22  N2   125.24  3.000
 LZP  C23   C22  N2   119.26  3.000
 LZP  O6    C23  C24  123.34  3.000
 LZP  O6    C23  C22  120.45  3.000
 LZP  C24   C23  C22  115.65  3.000
 LZP  H24A  C24  H24  106.75  3.000
 LZP  H24A  C24  C25  110.31  3.000
 LZP  H24   C24  C25  110.12  3.000
 LZP  H24A  C24  C23  109.64  3.000
 LZP  H24   C24  C23  108.97  3.000
 LZP  C25   C24  C23  110.96  3.000
 LZP  O7    C25  C27  121.66  3.000
 LZP  O7    C25  C24  119.78  3.000
 LZP  C27   C25  C24  118.55  3.000
 LZP  H26   C26  C31  119.30  3.000
 LZP  H26   C26  C27  120.23  3.000
 LZP  C31   C26  C27  120.46  3.000
 LZP  C28   C27  C26  120.05  3.000
 LZP  C28   C27  C25  121.64  3.000
 LZP  C26   C27  C25  118.31  3.000
 LZP  H28   C28  C29  119.30  3.000
 LZP  H28   C28  C27  121.45  3.000
 LZP  C29   C28  C27  119.25  3.000
 LZP  H29   C29  C30  119.01  3.000
 LZP  H29   C29  C28  119.93  3.000
 LZP  C30   C29  C28  121.06  3.000
 LZP  H30   C30  C31  121.50  3.000
 LZP  H30   C30  C29  118.75  3.000
 LZP  C31   C30  C29  119.75  3.000
 LZP  O8    C31  C30  124.41  3.000
 LZP  O8    C31  C26  116.17  3.000
 LZP  C30   C31  C26  119.42  3.000
 LZP  H32A  C32  H32  107.91  3.000
 LZP  H32A  C32  O8   110.10  3.000
 LZP  H32   C32  O8   110.38  3.000
 LZP  H32A  C32  C34  110.67  3.000
 LZP  H32   C32  C34  110.38  3.000
 LZP  O8    C32  C34  107.42  3.000
 LZP  H33   C33  C38  119.74  3.000
 LZP  H33   C33  C34  119.78  3.000
 LZP  C38   C33  C34  120.47  3.000
 LZP  C35   C34  C33  119.14  3.000
 LZP  C35   C34  C32  120.49  3.000
 LZP  C33   C34  C32  120.36  3.000
 LZP  H35   C35  C36  119.80  3.000
 LZP  H35   C35  C34  119.64  3.000
 LZP  C36   C35  C34  120.55  3.000
 LZP  H36   C36  C37  120.15  3.000
 LZP  H36   C36  C35  119.89  3.000
 LZP  C37   C36  C35  119.96  3.000
 LZP  H37   C37  C38  120.06  3.000
 LZP  H37   C37  C36  120.10  3.000
 LZP  C38   C37  C36  119.84  3.000
 LZP  H38   C38  C37  120.05  3.000
 LZP  H38   C38  C33  119.91  3.000
 LZP  C37   C38  C33  120.04  3.000
 LZP  C32   O8   C31  118.57  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
 LZP  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 LZP  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 LZP  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 LZP  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 LZP  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 LZP  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 LZP  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 LZP  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 LZP  CONST_09  C12  C13  C8   C9      0.00   0.0  0
 LZP  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 LZP  CONST_11  C13  C8   C9   C10     0.00   0.0  0
 LZP  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 LZP  CONST_13  C29  C28  C27  C26     0.00   0.0  0
 LZP  CONST_14  C29  C30  C31  C26     0.00   0.0  0
 LZP  CONST_15  C30  C31  C26  C27     0.00   0.0  0
 LZP  CONST_16  C30  C29  C28  C27     0.00   0.0  0
 LZP  CONST_17  C31  C26  C27  C28     0.00   0.0  0
 LZP  CONST_18  C31  C30  C29  C28     0.00   0.0  0
 LZP  CONST_19  C36  C35  C34  C33     0.00   0.0  0
 LZP  CONST_20  C36  C37  C38  C33     0.00   0.0  0
 LZP  CONST_21  C37  C38  C33  C34     0.00   0.0  0
 LZP  CONST_22  C37  C36  C35  C34     0.00   0.0  0
 LZP  CONST_23  C38  C33  C34  C35     0.00   0.0  0
 LZP  CONST_24  C38  C37  C36  C35     0.00   0.0  0
 LZP  CONST_25  C7   C5   C6   C1    180.00   0.0  0
 LZP  CONST_26  C7   C5   C4   C3    180.00   0.0  0
 LZP  CONST_27  C14  C12  C13  C8    180.00   0.0  0
 LZP  CONST_28  O1   C8   C9   C10   180.00   0.0  0
 LZP  CONST_29  C14  C12  C11  C10   180.00   0.0  0
 LZP  CONST_30  O1   C8   C13  C12   180.00   0.0  0
 LZP  CONST_31  C31  C26  C27  C25   180.00   0.0  0
 LZP  CONST_32  C29  C28  C27  C25   180.00   0.0  0
 LZP  CONST_33  O8   C31  C26  C27   180.00   0.0  0
 LZP  CONST_34  O8   C31  C30  C29   180.00   0.0  0
 LZP  CONST_35  C38  C33  C34  C32   180.00   0.0  0
 LZP  CONST_36  C36  C35  C34  C32   180.00   0.0  0
 LZP  CONST_37  H3   C3   C2   C1    180.00   0.0  0
 LZP  CONST_38  H6   C6   C1   C2    180.00   0.0  0
 LZP  CONST_39  H4   C4   C3   C2    180.00   0.0  0
 LZP  CONST_40  H1   C1   C2   C3    180.00   0.0  0
 LZP  CONST_41  H2   C2   C3   C4    180.00   0.0  0
 LZP  CONST_42  H10  C10  C9   C8    180.00   0.0  0
 LZP  CONST_43  H13  C13  C8   C9    180.00   0.0  0
 LZP  CONST_44  H11  C11  C10  C9    180.00   0.0  0
 LZP  CONST_45  H9   C9   C10  C11   180.00   0.0  0
 LZP  CONST_46  H28  C28  C27  C26   180.00   0.0  0
 LZP  CONST_47  H30  C30  C31  C26   180.00   0.0  0
 LZP  CONST_48  H29  C29  C28  C27   180.00   0.0  0
 LZP  CONST_49  H26  C26  C27  C28   180.00   0.0  0
 LZP  CONST_50  H35  C35  C34  C33   180.00   0.0  0
 LZP  CONST_51  H37  C37  C38  C33   180.00   0.0  0
 LZP  CONST_52  H38  C38  C33  C34   180.00   0.0  0
 LZP  CONST_53  H36  C36  C35  C34   180.00   0.0  0
 LZP  CONST_54  H33  C33  C34  C35   180.00   0.0  0
 LZP  CONST_56  C21  N1   C17  C16   180.00   0.0  0
 LZP  CONST_57  O4   C17  N1   C18   180.00   0.0  0
 LZP  CONST_59  O5   C22  N2   C19   180.00   0.0  0
 LZP  CONST_60  C23  C22  N2   C20   180.00   0.0  0
 LZP  CONST_61  O5   C22  N2   C20     0.00   0.0  0
 LZP  CONST_62  O4   C17  N1   C21     0.00   0.0  0
 LZP  Var_01    C20  N2   C19  C18    54.21  30.0  1
 LZP  Var_02    C20  C21  N1   C18   -55.67  30.0  1
 LZP  Var_03    C21  N1   C18  C19    54.75  30.0  1
 LZP  Var_04    C21  C20  N2   C19   -55.23  30.0  1
 LZP  Var_05    N2   C19  C18  N1    -52.37  30.0  1
 LZP  Var_06    N2   C20  C21  N1     54.18  30.0  1
 LZP  Var_07    O1   C7   C5   C4     74.69  30.0  2
 LZP  Var_08    C9   C8   O1   C7     -1.78  30.0  3
 LZP  Var_09    C15  C14  C12  C11    -5.28  30.0  2
 LZP  Var_10    C26  C27  C25  C24   178.91  30.0  2
 LZP  Var_11    C34  C32  O8   C31  -179.86  30.0  1
 LZP  Var_12    O8   C32  C34  C33    81.47  30.0  2
 LZP  Var_13    C16  C15  C14  C12   178.93  30.0  3
 LZP  Var_14    N1   C17  C16  C15   136.78  30.0  2
 LZP  Var_15    C24  C23  C22  N2    137.41  30.0  2
 LZP  Var_16    C27  C25  C24  C23   178.28  30.0  3
 LZP  Var_17    C17  C16  C15  C14   -58.84  30.0  3
 LZP  Var_18    C25  C24  C23  C22   -59.94  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
 LZP  plan-1   C1   0.020
 LZP  plan-1   C2   0.020
 LZP  plan-1   C3   0.020
 LZP  plan-1   C4   0.020
 LZP  plan-1   C5   0.020
 LZP  plan-1   C6   0.020
 LZP  plan-1   C7   0.020
 LZP  plan-1   H1   0.020
 LZP  plan-1   H2   0.020
 LZP  plan-1   H3   0.020
 LZP  plan-1   H4   0.020
 LZP  plan-1   H6   0.020
 LZP  plan-2   C22  0.020
 LZP  plan-2   C23  0.020
 LZP  plan-2   C24  0.020
 LZP  plan-2   O6   0.020
 LZP  plan-3   C24  0.020
 LZP  plan-3   C25  0.020
 LZP  plan-3   C27  0.020
 LZP  plan-3   O7   0.020
 LZP  plan-4   C8   0.020
 LZP  plan-4   C9   0.020
 LZP  plan-4   C10  0.020
 LZP  plan-4   C11  0.020
 LZP  plan-4   C12  0.020
 LZP  plan-4   C13  0.020
 LZP  plan-4   C14  0.020
 LZP  plan-4   O1   0.020
 LZP  plan-4   H9   0.020
 LZP  plan-4   H10  0.020
 LZP  plan-4   H11  0.020
 LZP  plan-4   H13  0.020
 LZP  plan-5   C25  0.020
 LZP  plan-5   C26  0.020
 LZP  plan-5   C27  0.020
 LZP  plan-5   C28  0.020
 LZP  plan-5   C29  0.020
 LZP  plan-5   C30  0.020
 LZP  plan-5   C31  0.020
 LZP  plan-5   O8   0.020
 LZP  plan-5   H26  0.020
 LZP  plan-5   H28  0.020
 LZP  plan-5   H29  0.020
 LZP  plan-5   H30  0.020
 LZP  plan-6   C32  0.020
 LZP  plan-6   C33  0.020
 LZP  plan-6   C34  0.020
 LZP  plan-6   C35  0.020
 LZP  plan-6   C36  0.020
 LZP  plan-6   C37  0.020
 LZP  plan-6   C38  0.020
 LZP  plan-6   H35  0.020
 LZP  plan-6   H36  0.020
 LZP  plan-6   H37  0.020
 LZP  plan-6   H38  0.020
 LZP  plan-6   H33  0.020
 LZP  plan-7   C19  0.020
 LZP  plan-7   C20  0.020
 LZP  plan-7   N2   0.020
 LZP  plan-7   C22  0.020
 LZP  plan-7   C23  0.020
 LZP  plan-7   O5   0.020
 LZP  plan-8   C12  0.020
 LZP  plan-8   C14  0.020
 LZP  plan-8   C15  0.020
 LZP  plan-8   O2   0.020
 LZP  plan-9   C15  0.020
 LZP  plan-9   C16  0.020
 LZP  plan-9   C17  0.020
 LZP  plan-9   O3   0.020
 LZP  plan-10  C16  0.020
 LZP  plan-10  C17  0.020
 LZP  plan-10  C18  0.020
 LZP  plan-10  C21  0.020
 LZP  plan-10  N1   0.020
 LZP  plan-10  O4   0.020

