# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 18:19:36 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(CCCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=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
 9ZO  9ZO  "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione"
  ligand  62  34  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9ZO
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
 9ZO  C10  C  CR6   0  -0.011   3.3028  -2.3619  83.2629
 9ZO  C13  C  CR66  0   0.443   0.8639  -1.5208  84.3155
 9ZO  C15  C  CR6   0   0.100   2.1381  -2.6478  82.5557
 9ZO  C26  C  CH2   0  -0.445  -3.4096  -3.6028  82.9815
 9ZO  C28  C  CH2   0  -0.516  -4.7324  -4.3112  80.9056
 9ZO  C1   C  CH2   0  -0.547   6.9731  -5.6349  81.8627
 9ZO  C2   C  CH2   0  -0.468   6.3840  -6.6740  82.7986
 9ZO  C3   C  CH2   0  -0.566   4.8671  -6.5965  82.7754
 9ZO  C4   C  C     0   0.377   4.3573  -5.2229  83.1385
 9ZO  C5   C  C     0  -0.350   5.1412  -4.0758  82.6612
 9ZO  C6   C  C     0   0.457   6.3969  -4.2808  82.0938
 9ZO  C9   C  C     0   0.361   4.6671  -2.7098  82.7666
 9ZO  C11  C  CR16  0  -0.253   3.2502  -1.6419  84.4509
 9ZO  C12  C  CR16  0  -0.361   2.0524  -1.2300  84.9862
 9ZO  C14  C  CR66  0  -0.152   0.9053  -2.2288  83.1027
 9ZO  C16  C  CR6   0   0.587  -0.3698  -2.5417  82.4467
 9ZO  C19  C  CR6   0   0.738  -1.5454  -1.3277  84.2343
 9ZO  C23  C  CH3   0  -0.735   2.2420  -3.3576  81.2350
 9ZO  C27  C  CH2   0  -0.430  -4.7767  -3.9240  82.3870
 9ZO  C29  C  CR6   0   0.142  -6.0823  -4.7390  80.4030
 9ZO  C30  C  CR16  0  -0.308  -6.5041  -6.0607  80.5345
 9ZO  C31  C  CR16  0  -0.238  -7.7679  -6.4521  80.1140
 9ZO  C32  C  CR16  0  -0.273  -8.6357  -5.5228  79.5540
 9ZO  C33  C  CR16  0  -0.238  -8.2275  -4.2024  79.4179
 9ZO  C34  C  CR16  0  -0.311  -6.9617  -3.8168  79.8397
 9ZO  N17  N  NR6   0  -0.622  -0.3422  -1.1058  84.8497
 9ZO  N18  N  NR6   0  -0.598  -1.5078  -2.0161  83.0373
 9ZO  O7   O  OH1   0  -0.559   7.1471  -3.2984  81.7055
 9ZO  O20  O  O     0  -0.437  -0.4781  -3.2206  81.4452
 9ZO  O21  O  O     0  -0.478  -2.5981  -0.9482  84.7070
 9ZO  O24  O  O     0  -0.472   5.4007  -1.7578  82.4614
 9ZO  H1   H  HCH3  0   0.289  -1.3707  -0.1826  86.4068
 9ZO  H2   H  HCH3  0   0.261   0.1002  -1.0198  86.9012
 9ZO  H3   H  HCH3  0   0.260   0.1995   0.5351  86.0503
 9ZO  H4   H  HCH2  0   0.241  -3.5128  -3.4994  84.0641
 9ZO  H5   H  HCH2  0   0.231  -2.7311  -4.4430  82.8092
 9ZO  H6   H  HCH2  0   0.238  -4.0115  -5.1229  80.7734
 9ZO  H7   H  HCH2  0   0.244  -4.3717  -3.4711  80.3075
 9ZO  H8   H  HCH2  0   0.289   6.7559  -5.9020  80.8213
 9ZO  H9   H  HCH2  0   0.289   8.0594  -5.5804  81.9488
 9ZO  H10  H  HCH2  0   0.264   6.7165  -7.6678  82.5006
 9ZO  H11  H  HCH2  0   0.249   6.7504  -6.5073  83.8144
 9ZO  H12  H  HCH2  0   0.271   4.4159  -7.3271  83.4469
 9ZO  H13  H  HCH2  0   0.268   4.5033  -6.8204  81.7652
 9ZO  H16  H  HCR6  0   0.273   4.1640  -1.4066  84.9818
 9ZO  H17  H  HCR6  0   0.295   2.0590  -0.6832  85.9160
 9ZO  H18  H  HCH3  0   0.257   1.7978  -4.3504  81.2748
 9ZO  H19  H  HCH3  0   0.261   1.7355  -2.8087  80.4445
 9ZO  H20  H  HCH3  0   0.242   3.2794  -3.4737  80.9311
 9ZO  H21  H  HCH2  0   0.262  -3.4686  -1.4829  82.5843
 9ZO  H22  H  HCH2  0   0.267  -2.6401  -2.3998  81.3467
 9ZO  H23  H  HCH2  0   0.227  -5.4511  -3.0724  82.5206
 9ZO  H24  H  HCH2  0   0.239  -5.2144  -4.7505  82.9527
 9ZO  H25  H  HCR6  0   0.243  -5.8322  -6.7933  80.9675
 9ZO  H26  H  HCR6  0   0.249  -8.0749  -7.4849  80.2210
 9ZO  H27  H  HCR6  0   0.250  -9.6208  -5.8260  79.2235
 9ZO  H28  H  HCR6  0   0.250  -8.8948  -3.4707  78.9804
 9ZO  H29  H  HCR6  0   0.243  -6.6498  -2.7844  79.7273
 9ZO  H30  H  HOH1  0   0.491   6.6443  -2.4451  81.9172
 9ZO  C22  C  CH3   0  -0.562  -0.3496  -0.4028  86.1247
 9ZO  C25  C  CH2   0  -0.305  -2.8005  -2.3249  82.4184
 9ZO  O8   O  O     0  -0.410   3.3351  -5.0904  83.7835

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
 9ZO  C33  C32  aromatic  1.389  0.020  1.389
 9ZO  C33  C34  aromatic  1.389  0.020  1.389
 9ZO  C32  C31  aromatic  1.389  0.020  1.389
 9ZO  C34  C29  aromatic  1.393  0.020  1.393
 9ZO  C31  C30  aromatic  1.388  0.020  1.388
 9ZO  O7   C6   single    1.296  0.020  1.296
 9ZO  C29  C30  aromatic  1.394  0.020  1.394
 9ZO  C29  C28  single    1.503  0.020  1.503
 9ZO  O24  C9   double    1.240  0.020  1.240
 9ZO  C23  C15  single    1.503  0.020  1.503
 9ZO  C6   C1   single    1.490  0.020  1.490
 9ZO  C6   C5   double    1.393  0.020  1.393
 9ZO  C9   C5   single    1.450  0.020  1.450
 9ZO  C9   C10  single    1.493  0.020  1.493
 9ZO  C28  C27  single    1.532  0.020  1.532
 9ZO  C1   C2   single    1.517  0.020  1.517
 9ZO  C5   C4   single    1.469  0.020  1.469
 9ZO  O20  C16  double    1.215  0.020  1.215
 9ZO  C15  C10  aromatic  1.392  0.020  1.392
 9ZO  C15  C14  aromatic  1.412  0.020  1.412
 9ZO  C10  C11  aromatic  1.390  0.020  1.390
 9ZO  C27  C26  single    1.525  0.020  1.525
 9ZO  C16  C14  single    1.468  0.020  1.468
 9ZO  C16  N18  single    1.386  0.020  1.386
 9ZO  C4   O8   double    1.216  0.020  1.216
 9ZO  C4   C3   single    1.509  0.020  1.509
 9ZO  C14  C13  aromatic  1.405  0.020  1.405
 9ZO  C2   C3   single    1.519  0.020  1.519
 9ZO  C11  C12  aromatic  1.375  0.020  1.375
 9ZO  C25  N18  single    1.466  0.020  1.466
 9ZO  C25  C26  single    1.524  0.020  1.524
 9ZO  N18  C19  single    1.381  0.020  1.381
 9ZO  C13  C12  aromatic  1.395  0.020  1.395
 9ZO  C13  N17  single    1.383  0.020  1.383
 9ZO  C19  N17  single    1.370  0.020  1.370
 9ZO  C19  O21  double    1.215  0.020  1.215
 9ZO  N17  C22  single    1.456  0.020  1.456
 9ZO  C22  H1   single    0.970  0.020  1.090
 9ZO  C22  H2   single    0.970  0.020  1.090
 9ZO  C22  H3   single    0.970  0.020  1.090
 9ZO  C26  H4   single    0.970  0.020  1.090
 9ZO  C26  H5   single    0.970  0.020  1.090
 9ZO  C28  H6   single    0.970  0.020  1.090
 9ZO  C28  H7   single    0.970  0.020  1.090
 9ZO  C1   H8   single    0.970  0.020  1.090
 9ZO  C1   H9   single    0.970  0.020  1.090
 9ZO  C2   H10  single    0.970  0.020  1.090
 9ZO  C2   H11  single    0.970  0.020  1.090
 9ZO  C3   H12  single    0.970  0.020  1.090
 9ZO  C3   H13  single    0.970  0.020  1.090
 9ZO  C11  H16  single    0.930  0.020  1.080
 9ZO  C12  H17  single    0.930  0.020  1.080
 9ZO  C23  H18  single    0.970  0.020  1.090
 9ZO  C23  H19  single    0.970  0.020  1.090
 9ZO  C23  H20  single    0.970  0.020  1.090
 9ZO  C25  H21  single    0.970  0.020  1.090
 9ZO  C25  H22  single    0.970  0.020  1.090
 9ZO  C27  H23  single    0.970  0.020  1.090
 9ZO  C27  H24  single    0.970  0.020  1.090
 9ZO  C30  H25  single    0.930  0.020  1.080
 9ZO  C31  H26  single    0.930  0.020  1.080
 9ZO  C32  H27  single    0.930  0.020  1.080
 9ZO  C33  H28  single    0.930  0.020  1.080
 9ZO  C34  H29  single    0.930  0.020  1.080
 9ZO  O7   H30  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
 9ZO  C11  C10  C9   116.07  3.000
 9ZO  C11  C10  C15  120.58  3.000
 9ZO  C9   C10  C15  123.21  3.000
 9ZO  N17  C13  C14  120.69  3.000
 9ZO  N17  C13  C12  119.64  3.000
 9ZO  C14  C13  C12  119.66  3.000
 9ZO  C23  C15  C14  122.74  3.000
 9ZO  C14  C15  C10  118.20  3.000
 9ZO  C23  C15  C10  119.05  3.000
 9ZO  H5   C26  H4   106.71  3.000
 9ZO  H5   C26  C27  109.45  3.000
 9ZO  H4   C26  C27  108.76  3.000
 9ZO  H5   C26  C25  109.76  3.000
 9ZO  H4   C26  C25  108.95  3.000
 9ZO  C27  C26  C25  113.01  3.000
 9ZO  H7   C28  H6   106.67  3.000
 9ZO  H7   C28  C29  109.42  3.000
 9ZO  H6   C28  C29  109.90  3.000
 9ZO  H7   C28  C27  110.16  3.000
 9ZO  H6   C28  C27  108.88  3.000
 9ZO  C29  C28  C27  111.69  3.000
 9ZO  H9   C1   H8   106.51  3.000
 9ZO  H9   C1   C6   109.12  3.000
 9ZO  H8   C1   C6   106.98  3.000
 9ZO  H9   C1   C2   111.84  3.000
 9ZO  H8   C1   C2   110.00  3.000
 9ZO  C6   C1   C2   112.13  3.000
 9ZO  H11  C2   H10  106.93  3.000
 9ZO  H11  C2   C3   109.95  3.000
 9ZO  H10  C2   C3   110.31  3.000
 9ZO  H11  C2   C1   109.80  3.000
 9ZO  H10  C2   C1   109.72  3.000
 9ZO  C3   C2   C1   110.08  3.000
 9ZO  H13  C3   H12  107.05  3.000
 9ZO  H13  C3   C4   107.18  3.000
 9ZO  H12  C3   C4   108.78  3.000
 9ZO  H13  C3   C2   109.56  3.000
 9ZO  H12  C3   C2   111.70  3.000
 9ZO  C4   C3   C2   112.34  3.000
 9ZO  O8   C4   C5   122.40  3.000
 9ZO  O8   C4   C3   120.71  3.000
 9ZO  C5   C4   C3   116.88  3.000
 9ZO  C9   C5   C6   117.59  3.000
 9ZO  C9   C5   C4   122.51  3.000
 9ZO  C6   C5   C4   119.90  3.000
 9ZO  O7   C6   C5   122.17  3.000
 9ZO  C5   C6   C1   123.06  3.000
 9ZO  O7   C6   C1   114.76  3.000
 9ZO  O24  C9   C5   120.79  3.000
 9ZO  C5   C9   C10  122.86  3.000
 9ZO  O24  C9   C10  116.33  3.000
 9ZO  H16  C11  C12  118.63  3.000
 9ZO  H16  C11  C10  119.98  3.000
 9ZO  C12  C11  C10  121.39  3.000
 9ZO  H17  C12  C11  118.82  3.000
 9ZO  H17  C12  C13  121.68  3.000
 9ZO  C11  C12  C13  119.50  3.000
 9ZO  C16  C14  C15  121.46  3.000
 9ZO  C16  C14  C13  117.89  3.000
 9ZO  C15  C14  C13  120.63  3.000
 9ZO  O20  C16  N18  119.35  3.000
 9ZO  N18  C16  C14  116.24  3.000
 9ZO  O20  C16  C14  124.41  3.000
 9ZO  O21  C19  N18  121.10  3.000
 9ZO  O21  C19  N17  122.40  3.000
 9ZO  N18  C19  N17  116.50  3.000
 9ZO  H20  C23  H19  107.16  3.000
 9ZO  H20  C23  H18  107.59  3.000
 9ZO  H19  C23  H18  107.27  3.000
 9ZO  H20  C23  C15  111.23  3.000
 9ZO  H19  C23  C15  111.61  3.000
 9ZO  H18  C23  C15  111.75  3.000
 9ZO  H24  C27  H23  106.17  3.000
 9ZO  H24  C27  C28  108.72  3.000
 9ZO  H23  C27  C28  109.42  3.000
 9ZO  H24  C27  C26  108.45  3.000
 9ZO  H23  C27  C26  109.93  3.000
 9ZO  C28  C27  C26  113.86  3.000
 9ZO  C34  C29  C30  118.35  3.000
 9ZO  C30  C29  C28  120.69  3.000
 9ZO  C34  C29  C28  120.92  3.000
 9ZO  H25  C30  C31  119.64  3.000
 9ZO  H25  C30  C29  119.40  3.000
 9ZO  C31  C30  C29  120.95  3.000
 9ZO  H26  C31  C32  120.05  3.000
 9ZO  H26  C31  C30  119.81  3.000
 9ZO  C32  C31  C30  120.14  3.000
 9ZO  H27  C32  C33  120.26  3.000
 9ZO  H27  C32  C31  120.28  3.000
 9ZO  C33  C32  C31  119.47  3.000
 9ZO  H28  C33  C34  119.79  3.000
 9ZO  H28  C33  C32  120.07  3.000
 9ZO  C34  C33  C32  120.14  3.000
 9ZO  H29  C34  C33  119.68  3.000
 9ZO  H29  C34  C29  119.37  3.000
 9ZO  C33  C34  C29  120.95  3.000
 9ZO  C19  N17  C22  117.86  3.000
 9ZO  C22  N17  C13  119.19  3.000
 9ZO  C19  N17  C13  122.95  3.000
 9ZO  C25  N18  C19  116.54  3.000
 9ZO  C19  N18  C16  125.50  3.000
 9ZO  C25  N18  C16  117.67  3.000
 9ZO  H30  O7   C6   106.78  3.000
 9ZO  H3   C22  H2   109.17  3.000
 9ZO  H3   C22  H1   108.56  3.000
 9ZO  H2   C22  H1   108.61  3.000
 9ZO  H3   C22  N17  110.69  3.000
 9ZO  H2   C22  N17  110.41  3.000
 9ZO  H1   C22  N17  109.35  3.000
 9ZO  H22  C25  H21  107.13  3.000
 9ZO  H22  C25  N18  107.51  3.000
 9ZO  H21  C25  N18  108.31  3.000
 9ZO  H22  C25  C26  111.46  3.000
 9ZO  H21  C25  C26  110.33  3.000
 9ZO  N18  C25  C26  111.91  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
 9ZO  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 9ZO  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 9ZO  CONST_03  C12  C11  C10  C15     0.00   0.0  0
 9ZO  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 9ZO  CONST_05  C14  C15  C10  C11     0.00   0.0  0
 9ZO  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 9ZO  CONST_07  C32  C33  C34  C29     0.00   0.0  0
 9ZO  CONST_08  C32  C31  C30  C29     0.00   0.0  0
 9ZO  CONST_09  C33  C32  C31  C30     0.00   0.0  0
 9ZO  CONST_10  C33  C34  C29  C30     0.00   0.0  0
 9ZO  CONST_11  C34  C33  C32  C31     0.00   0.0  0
 9ZO  CONST_12  C34  C29  C30  C31     0.00   0.0  0
 9ZO  CONST_13  N18  C19  N17  C13     0.00   0.0  0
 9ZO  CONST_14  C19  N18  C16  C14     0.00   0.0  0
 9ZO  CONST_15  N17  C19  N18  C16     0.00   0.0  0
 9ZO  CONST_16  C23  C15  C14  C13   180.00   0.0  0
 9ZO  CONST_17  C33  C34  C29  C28   180.00   0.0  0
 9ZO  CONST_18  C31  C30  C29  C28   180.00   0.0  0
 9ZO  CONST_19  C14  C15  C10  C9    180.00   0.0  0
 9ZO  CONST_20  C12  C11  C10  C9    180.00   0.0  0
 9ZO  CONST_21  C23  C15  C10  C11   180.00   0.0  0
 9ZO  CONST_22  C23  C15  C14  C16     0.00   0.0  0
 9ZO  CONST_23  O21  C19  N17  C13   180.00   0.0  0
 9ZO  CONST_24  N18  C19  N17  C22   180.00   0.0  0
 9ZO  CONST_25  C25  N18  C16  C14   180.00   0.0  0
 9ZO  CONST_26  O21  C19  N18  C16   180.00   0.0  0
 9ZO  CONST_27  O20  C16  N18  C19   180.00   0.0  0
 9ZO  CONST_28  N17  C19  N18  C25   180.00   0.0  0
 9ZO  CONST_29  H17  C12  C11  C10   180.00   0.0  0
 9ZO  CONST_30  H16  C11  C12  C13   180.00   0.0  0
 9ZO  CONST_31  H16  C11  C10  C15   180.00   0.0  0
 9ZO  CONST_32  H17  C12  C13  C14   180.00   0.0  0
 9ZO  CONST_33  H28  C33  C34  C29   180.00   0.0  0
 9ZO  CONST_34  H26  C31  C30  C29   180.00   0.0  0
 9ZO  CONST_35  H27  C32  C31  C30   180.00   0.0  0
 9ZO  CONST_36  H29  C34  C29  C30   180.00   0.0  0
 9ZO  CONST_37  H28  C33  C32  C31   180.00   0.0  0
 9ZO  CONST_38  H29  C34  C33  C32   180.00   0.0  0
 9ZO  CONST_39  H25  C30  C31  C32   180.00   0.0  0
 9ZO  CONST_40  H26  C31  C32  C33   180.00   0.0  0
 9ZO  CONST_41  H27  C32  C33  C34   180.00   0.0  0
 9ZO  CONST_42  H25  C30  C29  C34   180.00   0.0  0
 9ZO  CONST_43  H17  C12  C13  N17     0.00   0.0  0
 9ZO  CONST_44  O21  C19  N17  C22     0.00   0.0  0
 9ZO  CONST_45  O20  C16  N18  C25     0.00   0.0  0
 9ZO  CONST_46  O21  C19  N18  C25     0.00   0.0  0
 9ZO  Var_01    C4   C5   C6   C1      3.83  30.0  1
 9ZO  Var_02    C4   C3   C2   C1    -56.93  30.0  1
 9ZO  Var_03    C5   C6   C1   C2    -24.61  30.0  1
 9ZO  Var_04    C5   C4   C3   C2     36.89  30.0  1
 9ZO  Var_05    C6   C5   C4   C3     -9.93  30.0  1
 9ZO  Var_06    C6   C1   C2   C3     49.98  30.0  1
 9ZO  Var_07    C6   C5   C9   C10   175.47  30.0  2
 9ZO  Var_08    C4   C5   C9   C10    -5.18  30.0  2
 9ZO  Var_09    C5   C9   C10  C15   -68.81  30.0  2
 9ZO  Var_10    C9   C5   C6   C1   -176.80  30.0  1
 9ZO  Var_11    O7   C6   C1   C2    156.44  30.0  1
 9ZO  Var_12    O8   C4   C3   C2   -143.94  30.0  1
 9ZO  Var_13    C9   C5   C4   C3    170.73  30.0  1
 9ZO  Var_14    O7   C6   C5   C4   -177.30  30.0  1
 9ZO  Var_15    C11  C10  C9   C5    115.44  30.0  2
 9ZO  Var_16    O8   C4   C5   C6    170.91  30.0  1
 9ZO  Var_17    H12  C3   C2   C1   -179.48  30.0  1
 9ZO  Var_18    H13  C3   C2   C1     62.07  30.0  1
 9ZO  Var_19    H8   C1   C2   C3    -68.94  30.0  1
 9ZO  Var_20    H9   C1   C2   C3    172.92  30.0  1
 9ZO  Var_21    H10  C2   C3   C4   -178.15  30.0  1
 9ZO  Var_22    H11  C2   C3   C4     64.17  30.0  1
 9ZO  Var_23    H8   C1   C6   C5     96.06  30.0  1
 9ZO  Var_24    H9   C1   C6   C5   -149.08  30.0  1
 9ZO  Var_25    H12  C3   C4   C5    161.07  30.0  1
 9ZO  Var_26    H13  C3   C4   C5    -83.50  30.0  1
 9ZO  Var_27    H10  C2   C1   C6    171.55  30.0  1
 9ZO  Var_28    H11  C2   C1   C6    -71.21  30.0  1
 9ZO  Var_29    O24  C9   C10  C15   112.30  30.0  2
 9ZO  Var_30    C16  N18  C25  C26    89.62  30.0  3
 9ZO  Var_31    C19  N18  C25  C26   -84.48  30.0  3
 9ZO  Var_32    O24  C9   C5   C4    173.67  30.0  2
 9ZO  Var_33    O24  C9   C5   C6     -5.68  30.0  2
 9ZO  Var_34    O7   C6   C5   C9      2.07  30.0  1
 9ZO  Var_35    O8   C4   C5   C9     -8.43  30.0  1
 9ZO  Var_36    O24  C9   C10  C11   -63.45  30.0  2
 9ZO  Var_37    C34  C29  C28  C27    91.12  30.0  3
 9ZO  Var_38    C30  C29  C28  C27   -86.50  30.0  3
 9ZO  Var_39    H18  C23  C15  C10   114.00  30.0  2
 9ZO  Var_40    H19  C23  C15  C10  -125.89  30.0  2
 9ZO  Var_41    H20  C23  C15  C10    -6.26  30.0  2
 9ZO  Var_42    H1   C22  N17  C13  -178.17  30.0  3
 9ZO  Var_43    H2   C22  N17  C13   -58.72  30.0  3
 9ZO  Var_44    H3   C22  N17  C13    62.27  30.0  3
 9ZO  Var_45    H18  C23  C15  C14   -67.41  30.0  2
 9ZO  Var_46    H19  C23  C15  C14    52.71  30.0  2
 9ZO  Var_47    H20  C23  C15  C14   172.33  30.0  2
 9ZO  Var_48    H21  C25  N18  C16  -148.54  30.0  3
 9ZO  Var_49    H22  C25  N18  C16   -33.09  30.0  3
 9ZO  Var_50    H21  C25  N18  C19    37.36  30.0  3
 9ZO  Var_51    H22  C25  N18  C19   152.81  30.0  3
 9ZO  Var_52    H1   C22  N17  C19     1.69  30.0  3
 9ZO  Var_53    H2   C22  N17  C19   121.14  30.0  3
 9ZO  Var_54    H3   C22  N17  C19  -117.87  30.0  3
 9ZO  Var_55    H6   C28  C29  C30    34.46  30.0  2
 9ZO  Var_56    H7   C28  C29  C30   151.26  30.0  2
 9ZO  Var_57    H6   C28  C29  C34  -147.93  30.0  2
 9ZO  Var_58    H7   C28  C29  C34   -31.12  30.0  2
 9ZO  Var_59    H8   C1   C6   O7    -82.88  30.0  1
 9ZO  Var_60    H9   C1   C6   O7     31.97  30.0  1
 9ZO  Var_61    H12  C3   C4   O8    -19.75  30.0  1
 9ZO  Var_62    H13  C3   C4   O8     95.67  30.0  1
 9ZO  Var_63    C29  C28  C27  C26   174.75  30.0  1
 9ZO  Var_64    N18  C25  C26  C27   178.16  30.0  2
 9ZO  Var_65    H23  C27  C28  C29   -61.80  30.0  3
 9ZO  Var_66    H24  C27  C28  C29    53.74  30.0  3
 9ZO  Var_67    H4   C26  C25  N18    57.14  30.0  3
 9ZO  Var_68    H5   C26  C25  N18   -59.37  30.0  3
 9ZO  Var_69    C25  C26  C27  C28    68.02  30.0  3
 9ZO  Var_70    H6   C28  C27  C26    53.21  30.0  1
 9ZO  Var_71    H7   C28  C27  C26   -63.44  30.0  1
 9ZO  Var_72    H4   C26  C27  C28  -170.86  30.0  3
 9ZO  Var_73    H5   C26  C27  C28   -54.63  30.0  3
 9ZO  Var_74    H23  C27  C26  C25   -55.15  30.0  1
 9ZO  Var_75    H24  C27  C26  C25  -170.82  30.0  1
 9ZO  Var_76    H21  C25  C26  C27    57.48  30.0  2
 9ZO  Var_77    H22  C25  C26  C27   -61.41  30.0  2

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
 9ZO  plan-1  C28  0.020
 9ZO  plan-1  C29  0.020
 9ZO  plan-1  C30  0.020
 9ZO  plan-1  C31  0.020
 9ZO  plan-1  C32  0.020
 9ZO  plan-1  C33  0.020
 9ZO  plan-1  C34  0.020
 9ZO  plan-1  H25  0.020
 9ZO  plan-1  H26  0.020
 9ZO  plan-1  H27  0.020
 9ZO  plan-1  H28  0.020
 9ZO  plan-1  H29  0.020
 9ZO  plan-2  C3   0.020
 9ZO  plan-2  C4   0.020
 9ZO  plan-2  C5   0.020
 9ZO  plan-2  O8   0.020
 9ZO  plan-3  C10  0.020
 9ZO  plan-3  C5   0.020
 9ZO  plan-3  C9   0.020
 9ZO  plan-3  O24  0.020
 9ZO  plan-4  C10  0.020
 9ZO  plan-4  C13  0.020
 9ZO  plan-4  C15  0.020
 9ZO  plan-4  C9   0.020
 9ZO  plan-4  C11  0.020
 9ZO  plan-4  C12  0.020
 9ZO  plan-4  C14  0.020
 9ZO  plan-4  C16  0.020
 9ZO  plan-4  C19  0.020
 9ZO  plan-4  C23  0.020
 9ZO  plan-4  N17  0.020
 9ZO  plan-4  N18  0.020
 9ZO  plan-4  O20  0.020
 9ZO  plan-4  O21  0.020
 9ZO  plan-4  H16  0.020
 9ZO  plan-4  H17  0.020
 9ZO  plan-4  C22  0.020
 9ZO  plan-4  C25  0.020

