# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 07:36:50 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: methyl (3S)-1-(N-acetyl-L-valyl-3-hydroxy-L-phenylalanyl)-1,2-diazinane-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(C)=O)C(C)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
 ZXX  ZXX  "methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate"  peptide  64  32  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_ZXX
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
 ZXX  C30  C  C     0   0.522  20.1993   4.8590  48.9152
 ZXX  O32  O  O     0  -0.490  21.2462   5.1552  49.4725
 ZXX  C31  C  CH3   0  -0.775  20.1165   3.7768  47.8706
 ZXX  N04  N  NH1   0  -0.646  19.0393   5.4804  49.2030
 ZXX  C02  C  CH1   0  -0.172  18.9258   6.4640  50.2583
 ZXX  C01  C  C     0   0.575  19.9002   7.6232  50.0033
 ZXX  O06  O  O     0  -0.484  20.5253   8.1792  50.8924
 ZXX  C03  C  CH1   0  -0.240  19.0186   5.8990  51.6891
 ZXX  C28  C  CH3   0  -0.662  18.3427   6.8516  52.6741
 ZXX  C29  C  CH3   0  -0.658  18.3618   4.5254  51.7885
 ZXX  N05  N  NH1   0  -0.641  19.9706   8.0319  48.7278
 ZXX  C08  C  CH1   0  -0.138  20.7827   9.1613  48.3458
 ZXX  C10  C  CH2   0  -0.562  20.8018   9.2442  46.8151
 ZXX  C11  C  CR6   0   0.137  21.7094  10.3182  46.2865
 ZXX  C12  C  CR16  0  -0.330  21.2004  11.5422  45.8684
 ZXX  C13  C  CR16  0  -0.232  22.0613  12.5191  45.3795
 ZXX  C16  C  CR16  0  -0.429  23.0816  10.0901  46.2161
 ZXX  C15  C  CR6   0   0.375  23.9399  11.0678  45.7252
 ZXX  C14  C  CR16  0  -0.349  23.4252  12.2933  45.3035
 ZXX  O17  O  OH1   0  -0.633  25.2725  10.8816  45.6361
 ZXX  C07  C  C     0   0.557  20.1648  10.4322  48.9394
 ZXX  O09  O  O     0  -0.495  18.9592  10.6095  48.8573
 ZXX  C21  C  CH2   0  -0.298  20.5001  12.5529  50.1445
 ZXX  N22  N  NH1   0  -0.452  22.3467  11.0900  49.6049
 ZXX  C23  C  CH1   0  -0.208  23.0936  12.1882  49.0107
 ZXX  C27  C  CH3   0  -0.423  26.6929  12.5504  48.3465
 ZXX  C19  C  CH2   0  -0.447  22.7512  13.5427  49.6427
 ZXX  C20  C  CH2   0  -0.453  21.2426  13.7496  49.5675
 ZXX  C24  C  C     0   0.603  24.5667  11.8709  49.0904
 ZXX  N18  N  NT    0  -0.330  20.9830  11.3259  49.5319
 ZXX  O26  O  O2    0  -0.448  25.2763  12.7241  48.3736
 ZXX  H19  H  HCH3  0   0.266  20.9558   3.8661  47.1833
 ZXX  H20  H  HCH3  0   0.271  20.1924   2.8028  48.3562
 ZXX  H21  H  HCH3  0   0.253  19.1903   3.7991  47.2996
 ZXX  H30  H  HNH1  0   0.407  18.1900   5.1491  48.7768
 ZXX  H22  H  HCH1  0   0.288  17.9213   6.8868  50.1408
 ZXX  H23  H  HCH1  0   0.232  20.0714   5.7981  51.9619
 ZXX  H13  H  HCH3  0   0.239  18.7507   7.8587  52.6257
 ZXX  H14  H  HCH3  0   0.213  17.2695   6.9114  52.4746
 ZXX  H15  H  HCH3  0   0.229  18.4658   6.4952  53.6978
 ZXX  H16  H  HCH3  0   0.231  18.8725   3.7670  51.1960
 ZXX  H17  H  HCH3  0   0.232  18.3713   4.1846  52.8249
 ZXX  H18  H  HCH3  0   0.216  17.3184   4.5578  51.4649
 ZXX  H31  H  HNH1  0   0.400  19.3920   7.5885  48.0322
 ZXX  H24  H  HCH1  0   0.286  21.7992   9.0190  48.7083
 ZXX  H3   H  HCH2  0   0.264  19.7835   9.4013  46.4506
 ZXX  H4   H  HCH2  0   0.273  21.1302   8.2721  46.4390
 ZXX  H5   H  HCR6  0   0.245  20.1351  11.7318  45.9161
 ZXX  H6   H  HCR6  0   0.257  21.6637  13.4709  45.0517
 ZXX  H25  H  HCR6  0   0.264  23.4822   9.1350  46.5427
 ZXX  H7   H  HCR6  0   0.262  24.0915  13.0561  44.9205
 ZXX  H32  H  HOH1  0   0.472  25.5105  10.0012  45.9470
 ZXX  H1   H  HCH2  0   0.265  19.4299  12.6368  49.9780
 ZXX  H2   H  HCH2  0   0.242  20.6648  12.4896  51.2260
 ZXX  H8   H  HNH1  0   0.363  22.6058  10.9580  50.5785
 ZXX  H9   H  HCH1  0   0.300  22.8177  12.2312  47.9536
 ZXX  H10  H  HCH3  0   0.251  27.0704  13.2946  47.6521
 ZXX  H11  H  HCH3  0   0.240  27.1301  12.7181  49.3305
 ZXX  H12  H  HCH3  0   0.237  26.9662  11.5572  47.9938
 ZXX  H26  H  HCH2  0   0.236  23.0804  13.5578  50.6870
 ZXX  H27  H  HCH2  0   0.256  23.2708  14.3498  49.1255
 ZXX  H28  H  HCH2  0   0.233  20.9421  13.8897  48.5253
 ZXX  H29  H  HCH2  0   0.252  20.9528  14.6502  50.1111
 ZXX  O25  O  O     0  -0.445  25.0423  10.9683  49.7323

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
 ZXX  C21  N18  single    1.454  0.020  1.454
 ZXX  C21  C20  single    1.522  0.020  1.522
 ZXX  C10  C11  single    1.502  0.020  1.502
 ZXX  C10  C08  single    1.533  0.020  1.533
 ZXX  C11  C16  aromatic  1.393  0.020  1.393
 ZXX  C11  C12  aromatic  1.390  0.020  1.390
 ZXX  C12  C13  aromatic  1.391  0.020  1.391
 ZXX  C13  C14  aromatic  1.385  0.020  1.385
 ZXX  C14  C15  aromatic  1.394  0.020  1.394
 ZXX  N22  N18  single    1.386  0.020  1.386
 ZXX  N22  C23  single    1.455  0.020  1.455
 ZXX  C23  C19  single    1.533  0.020  1.533
 ZXX  C23  C24  single    1.509  0.020  1.509
 ZXX  O25  C24  double    1.205  0.020  1.205
 ZXX  C27  O26  single    1.427  0.020  1.427
 ZXX  C28  C03  single    1.528  0.020  1.528
 ZXX  C29  C03  single    1.526  0.020  1.526
 ZXX  C30  C31  single    1.506  0.020  1.506
 ZXX  C30  N04  single    1.347  0.020  1.347
 ZXX  C30  O32  double    1.222  0.020  1.222
 ZXX  C01  N05  single    1.341  0.020  1.341
 ZXX  C01  C02  single    1.536  0.020  1.536
 ZXX  C01  O06  double    1.221  0.020  1.221
 ZXX  C02  N04  single    1.447  0.020  1.447
 ZXX  C02  C03  single    1.541  0.020  1.541
 ZXX  C07  O09  double    1.221  0.020  1.221
 ZXX  C07  C08  single    1.533  0.020  1.533
 ZXX  C07  N18  single    1.349  0.020  1.349
 ZXX  C08  N05  single    1.443  0.020  1.443
 ZXX  C15  C16  aromatic  1.391  0.020  1.391
 ZXX  C15  O17  single    1.348  0.020  1.348
 ZXX  C19  C20  single    1.525  0.020  1.525
 ZXX  C24  O26  single    1.321  0.020  1.321
 ZXX  C21  H1   single    0.970  0.020  1.090
 ZXX  C21  H2   single    0.970  0.020  1.090
 ZXX  C10  H3   single    0.970  0.020  1.090
 ZXX  C10  H4   single    0.970  0.020  1.090
 ZXX  C12  H5   single    0.930  0.020  1.080
 ZXX  C13  H6   single    0.930  0.020  1.080
 ZXX  C14  H7   single    0.930  0.020  1.080
 ZXX  N22  H8   single    0.890  0.020  1.040
 ZXX  C23  H9   single    0.970  0.020  1.090
 ZXX  C27  H10  single    0.970  0.020  1.090
 ZXX  C27  H11  single    0.970  0.020  1.090
 ZXX  C27  H12  single    0.970  0.020  1.090
 ZXX  C28  H13  single    0.970  0.020  1.090
 ZXX  C28  H14  single    0.970  0.020  1.090
 ZXX  C28  H15  single    0.970  0.020  1.090
 ZXX  C29  H16  single    0.970  0.020  1.090
 ZXX  C29  H17  single    0.970  0.020  1.090
 ZXX  C29  H18  single    0.970  0.020  1.090
 ZXX  C31  H19  single    0.970  0.020  1.090
 ZXX  C31  H20  single    0.970  0.020  1.090
 ZXX  C31  H21  single    0.970  0.020  1.090
 ZXX  C02  H22  single    0.970  0.020  1.090
 ZXX  C03  H23  single    0.970  0.020  1.090
 ZXX  C08  H24  single    0.970  0.020  1.090
 ZXX  C16  H25  single    0.930  0.020  1.080
 ZXX  C19  H26  single    0.970  0.020  1.090
 ZXX  C19  H27  single    0.970  0.020  1.090
 ZXX  C20  H28  single    0.970  0.020  1.090
 ZXX  C20  H29  single    0.970  0.020  1.090
 ZXX  N04  H30  single    0.860  0.020  1.020
 ZXX  N05  H31  single    0.860  0.020  1.020
 ZXX  O17  H32  single    0.850  0.020  0.980

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
 ZXX  N04  C30  C31  115.61  3.000
 ZXX  N04  C30  O32  121.89  3.000
 ZXX  C31  C30  O32  122.50  3.000
 ZXX  H21  C31  H20  108.12  3.000
 ZXX  H21  C31  H19  108.86  3.000
 ZXX  H20  C31  H19  107.50  3.000
 ZXX  H21  C31  C30  113.32  3.000
 ZXX  H20  C31  C30  109.20  3.000
 ZXX  H19  C31  C30  109.67  3.000
 ZXX  H30  N04  C02  117.80  3.000
 ZXX  H30  N04  C30  118.97  3.000
 ZXX  C02  N04  C30  122.48  3.000
 ZXX  H22  C02  C03  107.22  3.000
 ZXX  H22  C02  C01  105.82  3.000
 ZXX  C03  C02  C01  113.12  3.000
 ZXX  H22  C02  N04  104.83  3.000
 ZXX  C03  C02  N04  115.03  3.000
 ZXX  C01  C02  N04  110.01  3.000
 ZXX  N05  C01  O06  121.80  3.000
 ZXX  O06  C01  C02  123.21  3.000
 ZXX  N05  C01  C02  114.91  3.000
 ZXX  H23  C03  C29  108.39  3.000
 ZXX  H23  C03  C28  108.84  3.000
 ZXX  C29  C03  C28  109.20  3.000
 ZXX  H23  C03  C02  108.89  3.000
 ZXX  C29  C03  C02  111.38  3.000
 ZXX  C28  C03  C02  110.08  3.000
 ZXX  H15  C28  H14  107.45  3.000
 ZXX  H15  C28  H13  107.58  3.000
 ZXX  H14  C28  H13  108.02  3.000
 ZXX  H15  C28  C03  110.57  3.000
 ZXX  H14  C28  C03  110.53  3.000
 ZXX  H13  C28  C03  112.50  3.000
 ZXX  H18  C29  H17  107.39  3.000
 ZXX  H18  C29  H16  107.89  3.000
 ZXX  H17  C29  H16  107.17  3.000
 ZXX  H18  C29  C03  111.41  3.000
 ZXX  H17  C29  C03  109.83  3.000
 ZXX  H16  C29  C03  112.92  3.000
 ZXX  H31  N05  C08  119.01  3.000
 ZXX  H31  N05  C01  119.49  3.000
 ZXX  C08  N05  C01  121.33  3.000
 ZXX  H24  C08  C07  110.85  3.000
 ZXX  H24  C08  C10  109.15  3.000
 ZXX  C07  C08  C10  110.30  3.000
 ZXX  H24  C08  N05  109.58  3.000
 ZXX  C07  C08  N05  108.64  3.000
 ZXX  C10  C08  N05  108.28  3.000
 ZXX  H4   C10  H3   107.03  3.000
 ZXX  H4   C10  C11  109.47  3.000
 ZXX  H3   C10  C11  110.05  3.000
 ZXX  H4   C10  C08  107.42  3.000
 ZXX  H3   C10  C08  109.22  3.000
 ZXX  C11  C10  C08  113.42  3.000
 ZXX  C16  C11  C12  119.32  3.000
 ZXX  C12  C11  C10  120.94  3.000
 ZXX  C16  C11  C10  119.74  3.000
 ZXX  H5   C12  C13  120.09  3.000
 ZXX  H5   C12  C11  120.07  3.000
 ZXX  C13  C12  C11  119.84  3.000
 ZXX  H6   C13  C14  119.25  3.000
 ZXX  H6   C13  C12  119.79  3.000
 ZXX  C14  C13  C12  120.96  3.000
 ZXX  H25  C16  C15  119.79  3.000
 ZXX  H25  C16  C11  119.49  3.000
 ZXX  C15  C16  C11  120.72  3.000
 ZXX  O17  C15  C14  117.79  3.000
 ZXX  O17  C15  C16  122.42  3.000
 ZXX  C14  C15  C16  119.79  3.000
 ZXX  H7   C14  C15  119.93  3.000
 ZXX  H7   C14  C13  120.71  3.000
 ZXX  C15  C14  C13  119.36  3.000
 ZXX  H32  O17  C15  110.43  3.000
 ZXX  N18  C07  O09  122.15  3.000
 ZXX  N18  C07  C08  118.36  3.000
 ZXX  O09  C07  C08  119.49  3.000
 ZXX  H2   C21  H1   107.69  3.000
 ZXX  H2   C21  N18  108.49  3.000
 ZXX  H1   C21  N18  109.14  3.000
 ZXX  H2   C21  C20  110.26  3.000
 ZXX  H1   C21  C20  111.21  3.000
 ZXX  N18  C21  C20  109.99  3.000
 ZXX  H8   N22  N18  108.87  3.000
 ZXX  H8   N22  C23  111.01  3.000
 ZXX  N18  N22  C23  110.80  3.000
 ZXX  H9   C23  C24  107.81  3.000
 ZXX  H9   C23  C19  107.90  3.000
 ZXX  C24  C23  C19  112.45  3.000
 ZXX  H9   C23  N22  107.16  3.000
 ZXX  C24  C23  N22  108.71  3.000
 ZXX  C19  C23  N22  112.57  3.000
 ZXX  H12  C27  H11  109.40  3.000
 ZXX  H12  C27  H10  109.32  3.000
 ZXX  H11  C27  H10  109.42  3.000
 ZXX  H12  C27  O26  111.49  3.000
 ZXX  H11  C27  O26  111.24  3.000
 ZXX  H10  C27  O26  105.89  3.000
 ZXX  H27  C19  H26  107.39  3.000
 ZXX  H27  C19  C20  110.35  3.000
 ZXX  H26  C19  C20  110.04  3.000
 ZXX  H27  C19  C23  110.60  3.000
 ZXX  H26  C19  C23  109.76  3.000
 ZXX  C20  C19  C23  108.70  3.000
 ZXX  H29  C20  H28  107.22  3.000
 ZXX  H29  C20  C19  110.50  3.000
 ZXX  H28  C20  C19  109.65  3.000
 ZXX  H29  C20  C21  109.31  3.000
 ZXX  H28  C20  C21  109.14  3.000
 ZXX  C19  C20  C21  110.94  3.000
 ZXX  O26  C24  O25  124.10  3.000
 ZXX  O26  C24  C23  111.09  3.000
 ZXX  O25  C24  C23  124.80  3.000
 ZXX  N22  N18  C21  116.63  3.000
 ZXX  N22  N18  C07  120.48  3.000
 ZXX  C21  N18  C07  122.87  3.000
 ZXX  C24  O26  C27  117.70  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
 ZXX  CONST_01  C14  C15  C16  C11     0.00   0.0  0
 ZXX  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 ZXX  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 ZXX  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 ZXX  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 ZXX  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 ZXX  CONST_07  C15  C16  C11  C10   180.00   0.0  0
 ZXX  CONST_08  C13  C12  C11  C10   180.00   0.0  0
 ZXX  CONST_09  O17  C15  C16  C11   180.00   0.0  0
 ZXX  CONST_10  O17  C15  C14  C13   180.00   0.0  0
 ZXX  CONST_11  H6   C13  C12  C11   180.00   0.0  0
 ZXX  CONST_12  H25  C16  C11  C12   180.00   0.0  0
 ZXX  CONST_13  H7   C14  C13  C12   180.00   0.0  0
 ZXX  CONST_14  H5   C12  C11  C16   180.00   0.0  0
 ZXX  CONST_15  H7   C14  C15  C16   180.00   0.0  0
 ZXX  CONST_16  H6   C13  C14  C15   180.00   0.0  0
 ZXX  CONST_17  H5   C12  C13  C14   180.00   0.0  0
 ZXX  CONST_18  H25  C16  C15  C14   180.00   0.0  0
 ZXX  CONST_19  C21  N18  C07  C08   180.00   0.0  0
 ZXX  CONST_20  N22  N18  C07  C08     0.00   0.0  0
 ZXX  CONST_21  C21  N18  C07  O09     0.00   0.0  0
 ZXX  CONST_22  N22  N18  C07  O09   180.00   0.0  0
 ZXX  CONST_23  C02  N04  C30  O32     0.00   0.0  0
 ZXX  CONST_24  C02  N04  C30  C31   180.00   0.0  0
 ZXX  CONST_25  C08  N05  C01  C02   180.00   0.0  0
 ZXX  CONST_26  C08  N05  C01  O06     0.00   0.0  0
 ZXX  CONST_27  H30  N04  C30  O32   180.00   0.0  0
 ZXX  CONST_28  H30  N04  C30  C31     0.00   0.0  0
 ZXX  CONST_29  H31  N05  C01  C02     0.00   0.0  0
 ZXX  CONST_30  H31  N05  C01  O06   180.00   0.0  0
 ZXX  Var_01    C23  N22  N18  C21   -57.13  30.0  1
 ZXX  Var_02    C23  C19  C20  C21    52.06  30.0  1
 ZXX  Var_03    C20  C21  N18  N22    55.20  30.0  1
 ZXX  Var_04    N18  C21  C20  C19   -51.65  30.0  1
 ZXX  Var_05    C20  C21  N18  C07  -126.09  30.0  1
 ZXX  Var_06    C23  N22  N18  C07   124.13  30.0  1
 ZXX  Var_07    H8   N22  N18  C21    65.23  30.0  1
 ZXX  Var_08    H26  C19  C20  C21   -68.16  30.0  1
 ZXX  Var_09    H27  C19  C20  C21   173.51  30.0  1
 ZXX  Var_10    H1   C21  N18  N22   177.45  30.0  1
 ZXX  Var_11    H2   C21  N18  N22   -65.47  30.0  1
 ZXX  Var_12    H28  C20  C19  C23   -68.56  30.0  1
 ZXX  Var_13    H29  C20  C19  C23   173.46  30.0  1
 ZXX  Var_14    H1   C21  C20  C19  -172.67  30.0  1
 ZXX  Var_15    H2   C21  C20  C19    67.95  30.0  1
 ZXX  Var_16    H28  C20  C21  N18    69.27  30.0  1
 ZXX  Var_17    H29  C20  C21  N18  -173.75  30.0  1
 ZXX  Var_18    C16  C11  C10  C08    79.64  30.0  2
 ZXX  Var_19    C12  C11  C10  C08  -100.17  30.0  2
 ZXX  Var_20    H3   C10  C11  C12    22.52  30.0  2
 ZXX  Var_21    H4   C10  C11  C12   139.89  30.0  2
 ZXX  Var_22    H3   C10  C11  C16  -157.68  30.0  2
 ZXX  Var_23    H4   C10  C11  C16   -40.30  30.0  2
 ZXX  Var_24    H1   C21  N18  C07    -3.83  30.0  1
 ZXX  Var_25    H2   C21  N18  C07   113.24  30.0  1
 ZXX  Var_26    H8   N22  N18  C07  -113.51  30.0  1
 ZXX  Var_27    C27  O26  C24  C23  -179.81  30.0  3
 ZXX  Var_28    C27  O26  C24  O25     0.89  30.0  3
 ZXX  Var_29    H19  C31  C30  O32   -43.81  30.0  3
 ZXX  Var_30    H20  C31  C30  O32    73.74  30.0  3
 ZXX  Var_31    H21  C31  C30  O32  -165.67  30.0  3
 ZXX  Var_32    H19  C31  C30  N04   136.47  30.0  3
 ZXX  Var_33    H20  C31  C30  N04  -105.98  30.0  3
 ZXX  Var_34    H21  C31  C30  N04    14.60  30.0  3
 ZXX  Var_35    H13  C28  C03  C02   -55.65  30.0  3
 ZXX  Var_36    H14  C28  C03  C02    65.20  30.0  3
 ZXX  Var_37    H15  C28  C03  C02  -175.95  30.0  3
 ZXX  Var_38    H16  C29  C03  C02    64.92  30.0  3
 ZXX  Var_39    H17  C29  C03  C02  -175.53  30.0  3
 ZXX  Var_40    H18  C29  C03  C02   -56.67  30.0  3
 ZXX  Var_41    H16  C29  C03  C28  -173.28  30.0  3
 ZXX  Var_42    H17  C29  C03  C28   -53.74  30.0  3
 ZXX  Var_43    H18  C29  C03  C28    65.12  30.0  3
 ZXX  Var_44    H13  C28  C03  C29  -178.22  30.0  3
 ZXX  Var_45    H14  C28  C03  C29   -57.38  30.0  3
 ZXX  Var_46    H15  C28  C03  C29    61.47  30.0  3
 ZXX  Var_47    H10  C27  O26  C24   175.80  30.0  3
 ZXX  Var_48    H11  C27  O26  C24   -65.41  30.0  3
 ZXX  Var_49    H12  C27  O26  C24    57.00  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
 ZXX  chir_01  C02  C01  N04  C03  negativ
 ZXX  chir_02  C08  N05  C10  C07  negativ
 ZXX  chir_03  C23  N22  C19  C24  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
 ZXX  plan-1  C10  0.020
 ZXX  plan-1  C11  0.020
 ZXX  plan-1  C12  0.020
 ZXX  plan-1  C13  0.020
 ZXX  plan-1  C16  0.020
 ZXX  plan-1  C15  0.020
 ZXX  plan-1  C14  0.020
 ZXX  plan-1  O17  0.020
 ZXX  plan-1  H5   0.020
 ZXX  plan-1  H6   0.020
 ZXX  plan-1  H25  0.020
 ZXX  plan-1  H7   0.020
 ZXX  plan-2  C30  0.020
 ZXX  plan-2  O32  0.020
 ZXX  plan-2  C31  0.020
 ZXX  plan-2  N04  0.020
 ZXX  plan-2  C02  0.020
 ZXX  plan-2  H30  0.020
 ZXX  plan-3  C02  0.020
 ZXX  plan-3  C01  0.020
 ZXX  plan-3  O06  0.020
 ZXX  plan-3  N05  0.020
 ZXX  plan-3  C08  0.020
 ZXX  plan-3  H31  0.020
 ZXX  plan-4  C08  0.020
 ZXX  plan-4  C07  0.020
 ZXX  plan-4  O09  0.020
 ZXX  plan-4  C21  0.020
 ZXX  plan-4  N22  0.020
 ZXX  plan-4  N18  0.020
 ZXX  plan-5  C23  0.020
 ZXX  plan-5  C24  0.020
 ZXX  plan-5  O26  0.020
 ZXX  plan-5  O25  0.020

