# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 13:59:16 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4
#
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
 9XI  9XI  "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione"
  ligand  50  30  .  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_9XI
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
 9XI  C10  C  CR6   0  -0.020   2.1649  -2.7546  83.2757
 9XI  C13  C  CR66  0   0.445   0.1447  -1.8114  84.9442
 9XI  C15  C  CR6   0   0.114   0.8828  -3.2696  83.1208
 9XI  C26  C  CR16  0  -0.258  -4.7023  -2.6831  84.0444
 9XI  C28  C  CR16  0  -0.243  -6.3002  -4.3357  84.7556
 9XI  C1   C  CH2   0  -0.549   6.0049  -5.8597  81.9681
 9XI  C2   C  CH2   0  -0.468   5.9026  -6.4645  83.3559
 9XI  C3   C  CH2   0  -0.566   4.4443  -6.6702  83.7201
 9XI  C4   C  C     0   0.380   3.6229  -5.4055  83.6235
 9XI  C5   C  C     0  -0.347   4.0338  -4.4089  82.6256
 9XI  C6   C  C     0   0.460   5.1626  -4.6384  81.8392
 9XI  C9   C  C     0   0.358   3.3221  -3.1631  82.4247
 9XI  C11  C  CR16  0  -0.250   2.4210  -1.7571  84.2072
 9XI  C12  C  CR16  0  -0.362   1.4339  -1.2908  85.0453
 9XI  C14  C  CR66  0  -0.153  -0.1350  -2.7877  83.9709
 9XI  C16  C  CR6   0   0.572  -1.5051  -3.2984  83.8820
 9XI  C19  C  CR6   0   0.719  -2.1212  -1.8418  85.7880
 9XI  C23  C  CH3   0  -0.731   0.6426  -4.3080  82.0633
 9XI  C25  C  CR6   0   0.322  -3.7291  -3.3147  84.8016
 9XI  C27  C  CR16  0  -0.263  -5.9916  -3.1967  84.0234
 9XI  C29  C  CR16  0  -0.263  -5.3168  -4.9635  85.5088
 9XI  C30  C  CR16  0  -0.257  -4.0267  -4.4529  85.5334
 9XI  N17  N  NR6   0  -0.619  -0.8431  -1.3578  85.8033
 9XI  N18  N  NR6   0  -0.706  -2.3947  -2.7951  84.8228
 9XI  O7   O  OH1   0  -0.557   5.5522  -3.7994  80.9340
 9XI  O20  O  O     0  -0.423  -1.9029  -4.1119  83.0767
 9XI  O21  O  O     0  -0.466  -2.9825  -1.4748  86.5579
 9XI  O24  O  O     0  -0.470   3.7010  -2.3413  81.5771
 9XI  H1   H  HCH3  0   0.290  -1.3985  -0.0977  87.3647
 9XI  H2   H  HCH3  0   0.262   0.2572  -0.6937  87.4679
 9XI  H3   H  HCH3  0   0.262  -0.1673   0.5695  86.2940
 9XI  H4   H  HCR6  0   0.264  -4.4539  -1.7958  83.4761
 9XI  H5   H  HCR6  0   0.261  -7.3060  -4.7346  84.7384
 9XI  H6   H  HCH2  0   0.290   5.6562  -6.5792  81.2175
 9XI  H7   H  HCH2  0   0.289   7.0341  -5.6104  81.7054
 9XI  H8   H  HCH2  0   0.263   6.4386  -7.4127  83.3849
 9XI  H9   H  HCH2  0   0.248   6.3831  -5.8051  84.0826
 9XI  H10  H  HCH2  0   0.273   4.3312  -7.0779  84.7249
 9XI  H11  H  HCH2  0   0.270   3.9941  -7.3969  83.0325
 9XI  H12  H  HCR6  0   0.274   3.4187  -1.3471  84.3018
 9XI  H13  H  HCR6  0   0.296   1.6831  -0.5294  85.7674
 9XI  H14  H  HCH3  0   0.256   0.2829  -5.2423  82.4893
 9XI  H15  H  HCH3  0   0.259  -0.0970  -3.9777  81.3366
 9XI  H16  H  HCH3  0   0.241   1.5551  -4.5299  81.5140
 9XI  H17  H  HCR6  0   0.262  -6.7547  -2.7059  83.4338
 9XI  H18  H  HCR6  0   0.262  -5.5530  -5.8517  86.0797
 9XI  H19  H  HCR6  0   0.264  -3.2550  -4.9359  86.1193
 9XI  H20  H  HOH1  0   0.492   4.9017  -3.0210  80.9533
 9XI  C22  C  CH3   0  -0.562  -0.5147  -0.3369  86.7876
 9XI  O8   O  O     0  -0.413   2.6453  -5.2589  84.3320

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
 9XI  O7   C6   single    1.294  0.020  1.294
 9XI  O24  C9   double    1.240  0.020  1.240
 9XI  C6   C1   single    1.489  0.020  1.489
 9XI  C6   C5   double    1.395  0.020  1.395
 9XI  C23  C15  single    1.502  0.020  1.502
 9XI  C9   C5   single    1.449  0.020  1.449
 9XI  C9   C10  single    1.493  0.020  1.493
 9XI  C1   C2   single    1.517  0.020  1.517
 9XI  C5   C4   single    1.469  0.020  1.469
 9XI  C15  C10  aromatic  1.390  0.020  1.390
 9XI  C15  C14  aromatic  1.411  0.020  1.411
 9XI  O20  C16  double    1.212  0.020  1.212
 9XI  C10  C11  aromatic  1.389  0.020  1.389
 9XI  C4   O8   double    1.216  0.020  1.216
 9XI  C4   C3   single    1.511  0.020  1.511
 9XI  C2   C3   single    1.517  0.020  1.517
 9XI  C16  C14  single    1.465  0.020  1.465
 9XI  C16  N18  single    1.389  0.020  1.389
 9XI  C14  C13  aromatic  1.407  0.020  1.407
 9XI  C27  C26  aromatic  1.388  0.020  1.388
 9XI  C27  C28  aromatic  1.389  0.020  1.389
 9XI  C11  C12  aromatic  1.376  0.020  1.376
 9XI  C26  C25  aromatic  1.385  0.020  1.385
 9XI  C28  C29  aromatic  1.389  0.020  1.389
 9XI  C25  N18  single    1.432  0.020  1.432
 9XI  C25  C30  aromatic  1.385  0.020  1.385
 9XI  N18  C19  single    1.384  0.020  1.384
 9XI  C13  C12  aromatic  1.394  0.020  1.394
 9XI  C13  N17  single    1.386  0.020  1.386
 9XI  C29  C30  aromatic  1.388  0.020  1.388
 9XI  C19  N17  single    1.367  0.020  1.367
 9XI  C19  O21  double    1.212  0.020  1.212
 9XI  N17  C22  single    1.456  0.020  1.456
 9XI  C22  H1   single    0.970  0.020  1.090
 9XI  C22  H2   single    0.970  0.020  1.090
 9XI  C22  H3   single    0.970  0.020  1.090
 9XI  C26  H4   single    0.930  0.020  1.080
 9XI  C28  H5   single    0.930  0.020  1.080
 9XI  C1   H6   single    0.970  0.020  1.090
 9XI  C1   H7   single    0.970  0.020  1.090
 9XI  C2   H8   single    0.970  0.020  1.090
 9XI  C2   H9   single    0.970  0.020  1.090
 9XI  C3   H10  single    0.970  0.020  1.090
 9XI  C3   H11  single    0.970  0.020  1.090
 9XI  C11  H12  single    0.930  0.020  1.080
 9XI  C12  H13  single    0.930  0.020  1.080
 9XI  C23  H14  single    0.970  0.020  1.090
 9XI  C23  H15  single    0.970  0.020  1.090
 9XI  C23  H16  single    0.970  0.020  1.090
 9XI  C27  H17  single    0.930  0.020  1.080
 9XI  C29  H18  single    0.930  0.020  1.080
 9XI  C30  H19  single    0.930  0.020  1.080
 9XI  O7   H20  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
 9XI  C11  C10  C9   115.84  3.000
 9XI  C11  C10  C15  120.72  3.000
 9XI  C9   C10  C15  123.35  3.000
 9XI  N17  C13  C14  120.97  3.000
 9XI  N17  C13  C12  119.48  3.000
 9XI  C14  C13  C12  119.56  3.000
 9XI  C23  C15  C14  123.03  3.000
 9XI  C14  C15  C10  118.14  3.000
 9XI  C23  C15  C10  118.83  3.000
 9XI  H4   C26  C27  120.56  3.000
 9XI  H4   C26  C25  119.96  3.000
 9XI  C27  C26  C25  119.48  3.000
 9XI  H5   C28  C29  120.01  3.000
 9XI  H5   C28  C27  120.03  3.000
 9XI  C29  C28  C27  119.96  3.000
 9XI  H7   C1   H6   106.56  3.000
 9XI  H7   C1   C6   108.99  3.000
 9XI  H6   C1   C6   107.40  3.000
 9XI  H7   C1   C2   112.01  3.000
 9XI  H6   C1   C2   110.07  3.000
 9XI  C6   C1   C2   111.59  3.000
 9XI  H9   C2   H8   106.93  3.000
 9XI  H9   C2   C3   110.18  3.000
 9XI  H8   C2   C3   110.39  3.000
 9XI  H9   C2   C1   109.77  3.000
 9XI  H8   C2   C1   109.76  3.000
 9XI  C3   C2   C1   109.78  3.000
 9XI  H11  C3   H10  106.70  3.000
 9XI  H11  C3   C4   106.93  3.000
 9XI  H10  C3   C4   108.39  3.000
 9XI  H11  C3   C2   109.51  3.000
 9XI  H10  C3   C2   111.82  3.000
 9XI  C4   C3   C2   113.18  3.000
 9XI  O8   C4   C5   122.60  3.000
 9XI  O8   C4   C3   120.04  3.000
 9XI  C5   C4   C3   117.33  3.000
 9XI  C9   C5   C6   117.45  3.000
 9XI  C9   C5   C4   122.69  3.000
 9XI  C6   C5   C4   119.85  3.000
 9XI  O7   C6   C5   122.09  3.000
 9XI  C5   C6   C1   122.95  3.000
 9XI  O7   C6   C1   114.96  3.000
 9XI  O24  C9   C5   120.97  3.000
 9XI  C5   C9   C10  122.47  3.000
 9XI  O24  C9   C10  116.42  3.000
 9XI  H12  C11  C12  118.64  3.000
 9XI  H12  C11  C10  120.03  3.000
 9XI  C12  C11  C10  121.31  3.000
 9XI  H13  C12  C11  118.76  3.000
 9XI  H13  C12  C13  121.73  3.000
 9XI  C11  C12  C13  119.51  3.000
 9XI  C16  C14  C15  121.27  3.000
 9XI  C16  C14  C13  118.03  3.000
 9XI  C15  C14  C13  120.69  3.000
 9XI  O20  C16  N18  118.88  3.000
 9XI  N18  C16  C14  115.57  3.000
 9XI  O20  C16  C14  125.55  3.000
 9XI  O21  C19  N18  120.74  3.000
 9XI  O21  C19  N17  123.37  3.000
 9XI  N18  C19  N17  115.88  3.000
 9XI  H16  C23  H15  107.15  3.000
 9XI  H16  C23  H14  107.45  3.000
 9XI  H15  C23  H14  107.31  3.000
 9XI  H16  C23  C15  111.25  3.000
 9XI  H15  C23  C15  111.66  3.000
 9XI  H14  C23  C15  111.78  3.000
 9XI  N18  C25  C30  119.37  3.000
 9XI  C30  C25  C26  120.82  3.000
 9XI  N18  C25  C26  119.81  3.000
 9XI  H17  C27  C28  120.17  3.000
 9XI  H17  C27  C26  119.71  3.000
 9XI  C28  C27  C26  120.13  3.000
 9XI  H18  C29  C30  119.71  3.000
 9XI  H18  C29  C28  120.18  3.000
 9XI  C30  C29  C28  120.11  3.000
 9XI  H19  C30  C29  120.54  3.000
 9XI  H19  C30  C25  119.95  3.000
 9XI  C29  C30  C25  119.51  3.000
 9XI  C19  N17  C22  117.83  3.000
 9XI  C22  N17  C13  119.21  3.000
 9XI  C19  N17  C13  122.94  3.000
 9XI  C25  N18  C19  116.38  3.000
 9XI  C19  N18  C16  126.53  3.000
 9XI  C25  N18  C16  117.08  3.000
 9XI  H20  O7   C6   106.93  3.000
 9XI  H3   C22  H2   109.26  3.000
 9XI  H3   C22  H1   108.56  3.000
 9XI  H2   C22  H1   108.55  3.000
 9XI  H3   C22  N17  110.44  3.000
 9XI  H2   C22  N17  110.64  3.000
 9XI  H1   C22  N17  109.34  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
 9XI  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 9XI  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 9XI  CONST_03  C12  C11  C10  C15     0.00   0.0  0
 9XI  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 9XI  CONST_05  C29  C28  C27  C26     0.00   0.0  0
 9XI  CONST_06  C29  C30  C25  C26     0.00   0.0  0
 9XI  CONST_07  C25  C26  C27  C28     0.00   0.0  0
 9XI  CONST_08  C25  C30  C29  C28     0.00   0.0  0
 9XI  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 9XI  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 9XI  CONST_11  C25  N18  C16  C14   180.00   0.0  0
 9XI  CONST_12  C30  C25  C26  C27     0.00   0.0  0
 9XI  CONST_13  C30  C29  C28  C27     0.00   0.0  0
 9XI  CONST_14  N18  C25  C26  C27   180.00   0.0  0
 9XI  CONST_15  N18  C25  C30  C29   180.00   0.0  0
 9XI  CONST_16  N18  C19  N17  C13     0.00   0.0  0
 9XI  CONST_17  C19  N18  C16  C14     0.00   0.0  0
 9XI  CONST_18  N17  C19  N18  C16     0.00   0.0  0
 9XI  CONST_19  N17  C19  N18  C25   180.00   0.0  0
 9XI  CONST_20  C23  C15  C14  C13   180.00   0.0  0
 9XI  CONST_21  C14  C15  C10  C9    180.00   0.0  0
 9XI  CONST_22  C12  C11  C10  C9    180.00   0.0  0
 9XI  CONST_23  C23  C15  C10  C11   180.00   0.0  0
 9XI  CONST_24  C23  C15  C14  C16     0.00   0.0  0
 9XI  CONST_25  O20  C16  N18  C19   180.00   0.0  0
 9XI  CONST_26  O20  C16  N18  C25     0.00   0.0  0
 9XI  CONST_27  O21  C19  N17  C13   180.00   0.0  0
 9XI  CONST_28  N18  C19  N17  C22   180.00   0.0  0
 9XI  CONST_29  O21  C19  N18  C16   180.00   0.0  0
 9XI  CONST_30  O21  C19  N18  C25     0.00   0.0  0
 9XI  CONST_31  H13  C12  C11  C10   180.00   0.0  0
 9XI  CONST_32  H12  C11  C12  C13   180.00   0.0  0
 9XI  CONST_33  H12  C11  C10  C15   180.00   0.0  0
 9XI  CONST_34  H5   C28  C27  C26   180.00   0.0  0
 9XI  CONST_35  H19  C30  C25  C26   180.00   0.0  0
 9XI  CONST_36  H4   C26  C27  C28   180.00   0.0  0
 9XI  CONST_37  H19  C30  C29  C28   180.00   0.0  0
 9XI  CONST_38  H13  C12  C13  C14   180.00   0.0  0
 9XI  CONST_39  H17  C27  C26  C25   180.00   0.0  0
 9XI  CONST_40  H18  C29  C30  C25   180.00   0.0  0
 9XI  CONST_41  H18  C29  C28  C27   180.00   0.0  0
 9XI  CONST_42  H17  C27  C28  C29   180.00   0.0  0
 9XI  CONST_43  H4   C26  C25  C30   180.00   0.0  0
 9XI  CONST_44  H5   C28  C29  C30   180.00   0.0  0
 9XI  CONST_45  H13  C12  C13  N17     0.00   0.0  0
 9XI  CONST_46  H4   C26  C25  N18     0.00   0.0  0
 9XI  CONST_47  H19  C30  C25  N18     0.00   0.0  0
 9XI  CONST_48  O21  C19  N17  C22     0.00   0.0  0
 9XI  Var_01    C16  N18  C25  C26   -91.38  30.0  2
 9XI  Var_02    C19  N18  C25  C26    88.90  30.0  2
 9XI  Var_03    C4   C5   C6   C1     -0.75  30.0  1
 9XI  Var_04    C4   C3   C2   C1    -55.61  30.0  1
 9XI  Var_05    C5   C6   C1   C2    -25.41  30.0  1
 9XI  Var_06    C5   C4   C3   C2     30.35  30.0  1
 9XI  Var_07    C6   C5   C4   C3     -1.59  30.0  1
 9XI  Var_08    C6   C1   C2   C3     52.21  30.0  1
 9XI  Var_09    C30  C25  N18  C16    88.11  30.0  2
 9XI  Var_10    C30  C25  N18  C19   -91.61  30.0  2
 9XI  Var_11    C6   C5   C9   C10  -175.12  30.0  2
 9XI  Var_12    C4   C5   C9   C10     3.97  30.0  2
 9XI  Var_13    C5   C9   C10  C15   -78.11  30.0  2
 9XI  Var_14    C9   C5   C6   C1    178.37  30.0  1
 9XI  Var_15    O7   C6   C1   C2    154.85  30.0  1
 9XI  Var_16    O8   C4   C3   C2   -151.46  30.0  1
 9XI  Var_17    C9   C5   C4   C3    179.33  30.0  1
 9XI  Var_18    O7   C6   C5   C4    178.97  30.0  1
 9XI  Var_19    C11  C10  C9   C5    105.27  30.0  2
 9XI  Var_20    O8   C4   C5   C6   -179.74  30.0  1
 9XI  Var_21    H10  C3   C2   C1   -178.37  30.0  1
 9XI  Var_22    H11  C3   C2   C1     63.59  30.0  1
 9XI  Var_23    H6   C1   C2   C3    -66.92  30.0  1
 9XI  Var_24    H7   C1   C2   C3    174.71  30.0  1
 9XI  Var_25    H8   C2   C3   C4   -176.73  30.0  1
 9XI  Var_26    H9   C2   C3   C4     65.39  30.0  1
 9XI  Var_27    H6   C1   C6   C5     95.30  30.0  1
 9XI  Var_28    H7   C1   C6   C5   -149.63  30.0  1
 9XI  Var_29    H10  C3   C4   C5    154.99  30.0  1
 9XI  Var_30    H11  C3   C4   C5    -90.32  30.0  1
 9XI  Var_31    H8   C2   C1   C6    173.72  30.0  1
 9XI  Var_32    H9   C2   C1   C6    -69.04  30.0  1
 9XI  Var_33    O24  C9   C10  C15   106.03  30.0  2
 9XI  Var_34    O24  C9   C5   C4    179.65  30.0  2
 9XI  Var_35    O24  C9   C5   C6      0.55  30.0  2
 9XI  Var_36    O7   C6   C5   C9     -1.91  30.0  1
 9XI  Var_37    O8   C4   C5   C9      1.19  30.0  1
 9XI  Var_38    O24  C9   C10  C11   -70.59  30.0  2
 9XI  Var_39    H14  C23  C15  C10   119.48  30.0  2
 9XI  Var_40    H15  C23  C15  C10  -120.29  30.0  2
 9XI  Var_41    H16  C23  C15  C10    -0.63  30.0  2
 9XI  Var_42    H1   C22  N17  C13   179.60  30.0  3
 9XI  Var_43    H2   C22  N17  C13   -60.89  30.0  3
 9XI  Var_44    H3   C22  N17  C13    60.21  30.0  3
 9XI  Var_45    H14  C23  C15  C14   -60.50  30.0  2
 9XI  Var_46    H15  C23  C15  C14    59.72  30.0  2
 9XI  Var_47    H16  C23  C15  C14   179.38  30.0  2
 9XI  Var_48    H1   C22  N17  C19    -1.46  30.0  3
 9XI  Var_49    H2   C22  N17  C19   118.05  30.0  3
 9XI  Var_50    H3   C22  N17  C19  -120.85  30.0  3
 9XI  Var_51    H6   C1   C6   O7    -84.44  30.0  1
 9XI  Var_52    H7   C1   C6   O7     30.63  30.0  1
 9XI  Var_53    H10  C3   C4   O8    -26.82  30.0  1
 9XI  Var_54    H11  C3   C4   O8     87.88  30.0  1

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
 9XI  plan-1  C26  0.020
 9XI  plan-1  C28  0.020
 9XI  plan-1  C25  0.020
 9XI  plan-1  C27  0.020
 9XI  plan-1  C29  0.020
 9XI  plan-1  C30  0.020
 9XI  plan-1  N18  0.020
 9XI  plan-1  H4   0.020
 9XI  plan-1  H5   0.020
 9XI  plan-1  H17  0.020
 9XI  plan-1  H18  0.020
 9XI  plan-1  H19  0.020
 9XI  plan-2  C3   0.020
 9XI  plan-2  C4   0.020
 9XI  plan-2  C5   0.020
 9XI  plan-2  O8   0.020
 9XI  plan-3  C10  0.020
 9XI  plan-3  C5   0.020
 9XI  plan-3  C9   0.020
 9XI  plan-3  O24  0.020
 9XI  plan-4  C10  0.020
 9XI  plan-4  C13  0.020
 9XI  plan-4  C15  0.020
 9XI  plan-4  C9   0.020
 9XI  plan-4  C11  0.020
 9XI  plan-4  C12  0.020
 9XI  plan-4  C14  0.020
 9XI  plan-4  C16  0.020
 9XI  plan-4  C19  0.020
 9XI  plan-4  C23  0.020
 9XI  plan-4  C25  0.020
 9XI  plan-4  N17  0.020
 9XI  plan-4  N18  0.020
 9XI  plan-4  O20  0.020
 9XI  plan-4  O21  0.020
 9XI  plan-4  H12  0.020
 9XI  plan-4  H13  0.020
 9XI  plan-4  C22  0.020

