# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 02:21:38 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(Cc2ccccc2)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
 9XU  9XU  "1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione"
  ligand  53  31  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9XU
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
 9XU  C10  C  CR6   0   0.605   9.1140   0.6058  22.3376
 9XU  C15  C  CH2   0  -0.396   6.9608   1.4522  23.0535
 9XU  C17  C  CH3   0  -0.563  10.9902   3.2492  25.0899
 9XU  C20  C  CH2   0  -0.568  17.4016  -1.9632  22.0159
 9XU  C21  C  CH2   0  -0.463  17.0587  -3.2717  22.7042
 9XU  C22  C  CH2   0  -0.565  15.8580  -3.0889  23.6164
 9XU  C26  C  CR6   0   0.131   6.3263   0.2111  23.6248
 9XU  C28  C  CR16  0  -0.237   5.9593  -1.2988  25.4727
 9XU  C1   C  CR6   0  -0.073  12.7595  -0.2614  21.9309
 9XU  C2   C  CR16  0  -0.229  13.3133   0.6586  22.8175
 9XU  C3   C  CR16  0  -0.354  12.5343   1.5199  23.5516
 9XU  C4   C  CR66  0   0.441  11.1466   1.4768  23.4090
 9XU  C5   C  CR66  0  -0.156  10.5693   0.5593  22.5150
 9XU  C6   C  CR6   0   0.067  11.3724  -0.3490  21.7901
 9XU  C8   C  CR6   0   0.750   8.9861   2.3037  24.1160
 9XU  C11  C  CH3   0  -0.720  10.7781  -1.4544  20.9603
 9XU  C12  C  C     0   0.390  13.7153  -1.0617  21.1097
 9XU  C18  C  C     0  -0.354  14.8940  -1.6433  21.8015
 9XU  C19  C  C     0   0.384  16.2293  -1.3824  21.2599
 9XU  C23  C  C     0   0.414  14.7273  -2.4167  22.9099
 9XU  C27  C  CR16  0  -0.295   6.5743  -0.1747  24.9401
 9XU  C29  C  CR16  0  -0.267   5.0839  -2.0502  24.6984
 9XU  C30  C  CR16  0  -0.241   4.8284  -1.6692  23.3886
 9XU  C31  C  CR16  0  -0.307   5.4516  -0.5482  22.8557
 9XU  N7   N  NR6   0  -0.624  10.3551   2.3250  24.1602
 9XU  N9   N  NR6   0  -0.596   8.4186   1.4532  23.1860
 9XU  O13  O  O     0  -0.426   8.4971  -0.0232  21.5033
 9XU  O14  O  O     0  -0.371  13.5617  -1.1810  19.9138
 9XU  O16  O  O     0  -0.477   8.3014   2.9983  24.8395
 9XU  O24  O  O     0  -0.414  16.4035  -0.6771  20.2831
 9XU  O25  O  OH1   0  -0.572  13.5058  -2.5934  23.3847
 9XU  H1   H  HCH2  0   0.293   6.5855   2.3324  23.5677
 9XU  H2   H  HCH2  0   0.283   6.7046   1.5626  22.0013
 9XU  H3   H  HCH3  0   0.291  10.2309   3.8332  25.5927
 9XU  H4   H  HCH3  0   0.262  11.5634   2.7065  25.8404
 9XU  H5   H  HCH3  0   0.263  11.6523   3.9286  24.5555
 9XU  H7   H  HCH2  0   0.268  17.7058  -1.2217  22.7642
 9XU  H8   H  HCH2  0   0.247  16.8366  -4.0381  21.9579
 9XU  H9   H  HCH2  0   0.260  17.9090  -3.6297  23.2838
 9XU  H10  H  HCH2  0   0.285  15.5218  -4.0506  24.0141
 9XU  H11  H  HCH2  0   0.289  16.1277  -2.4714  24.4816
 9XU  H12  H  HCR6  0   0.254   6.1607  -1.5866  26.4967
 9XU  H13  H  HCR6  0   0.274  14.3886   0.7067  22.9368
 9XU  H14  H  HCR6  0   0.295  13.0154   2.2115  24.2249
 9XU  H15  H  HCH3  0   0.251   9.9287  -1.9081  21.4617
 9XU  H16  H  HCH3  0   0.253  10.4288  -1.0975  19.9918
 9XU  H17  H  HCH3  0   0.245  11.5063  -2.2380  20.7794
 9XU  H22  H  HCR6  0   0.251   7.2446   0.4065  25.5621
 9XU  H23  H  HCR6  0   0.254   4.6038  -2.9266  25.1144
 9XU  H24  H  HCR6  0   0.254   4.1502  -2.2492  22.7761
 9XU  H25  H  HCR6  0   0.251   5.2548  -0.2611  21.8296
 9XU  H28  H  HOH1  0   0.494  13.5032  -3.1698  24.1604
 9XU  H6   H  HCH2  0   0.270  18.2390  -2.0782  21.3269

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
 9XU  O24  C19  double    1.217  0.020  1.217
 9XU  O14  C12  double    1.212  0.020  1.212
 9XU  C11  C6   single    1.505  0.020  1.505
 9XU  C19  C20  single    1.511  0.020  1.511
 9XU  C19  C18  single    1.464  0.020  1.464
 9XU  C20  C21  single    1.518  0.020  1.518
 9XU  O13  C10  double    1.213  0.020  1.213
 9XU  C18  C12  single    1.485  0.020  1.485
 9XU  C18  C23  double    1.362  0.020  1.362
 9XU  C12  C1   single    1.493  0.020  1.493
 9XU  C6   C1   aromatic  1.397  0.020  1.397
 9XU  C6   C5   aromatic  1.413  0.020  1.413
 9XU  C1   C2   aromatic  1.393  0.020  1.393
 9XU  C10  C5   single    1.467  0.020  1.467
 9XU  C10  N9   single    1.386  0.020  1.386
 9XU  C21  C22  single    1.519  0.020  1.519
 9XU  C5   C4   aromatic  1.405  0.020  1.405
 9XU  C15  N9   single    1.464  0.020  1.464
 9XU  C15  C26  single    1.506  0.020  1.506
 9XU  C23  C22  single    1.493  0.020  1.493
 9XU  C23  O25  single    1.322  0.020  1.322
 9XU  N9   C8   single    1.382  0.020  1.382
 9XU  C31  C26  aromatic  1.390  0.020  1.390
 9XU  C31  C30  aromatic  1.389  0.020  1.389
 9XU  C2   C3   aromatic  1.374  0.020  1.374
 9XU  C26  C27  aromatic  1.393  0.020  1.393
 9XU  C4   C3   aromatic  1.396  0.020  1.396
 9XU  C4   N7   single    1.382  0.020  1.382
 9XU  C30  C29  aromatic  1.388  0.020  1.388
 9XU  C8   N7   single    1.370  0.020  1.370
 9XU  C8   O16  double    1.214  0.020  1.214
 9XU  N7   C17  single    1.457  0.020  1.457
 9XU  C27  C28  aromatic  1.388  0.020  1.388
 9XU  C29  C28  aromatic  1.389  0.020  1.389
 9XU  C15  H1   single    0.970  0.020  1.090
 9XU  C15  H2   single    0.970  0.020  1.090
 9XU  C17  H3   single    0.970  0.020  1.090
 9XU  C17  H4   single    0.970  0.020  1.090
 9XU  C17  H5   single    0.970  0.020  1.090
 9XU  C20  H6   single    0.970  0.020  1.090
 9XU  C20  H7   single    0.970  0.020  1.090
 9XU  C21  H8   single    0.970  0.020  1.090
 9XU  C21  H9   single    0.970  0.020  1.090
 9XU  C22  H10  single    0.970  0.020  1.090
 9XU  C22  H11  single    0.970  0.020  1.090
 9XU  C28  H12  single    0.930  0.020  1.080
 9XU  C2   H13  single    0.930  0.020  1.080
 9XU  C3   H14  single    0.930  0.020  1.080
 9XU  C11  H15  single    0.970  0.020  1.090
 9XU  C11  H16  single    0.970  0.020  1.090
 9XU  C11  H17  single    0.970  0.020  1.090
 9XU  C27  H22  single    0.930  0.020  1.080
 9XU  C29  H23  single    0.930  0.020  1.080
 9XU  C30  H24  single    0.930  0.020  1.080
 9XU  C31  H25  single    0.930  0.020  1.080
 9XU  O25  H28  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
 9XU  O13  C10  N9   118.86  3.000
 9XU  N9   C10  C5   116.30  3.000
 9XU  O13  C10  C5   124.83  3.000
 9XU  H2   C15  H1   107.10  3.000
 9XU  H2   C15  N9   108.77  3.000
 9XU  H1   C15  N9   107.50  3.000
 9XU  H2   C15  C26  110.55  3.000
 9XU  H1   C15  C26  110.03  3.000
 9XU  N9   C15  C26  112.69  3.000
 9XU  H5   C17  H4   109.21  3.000
 9XU  H5   C17  H3   108.55  3.000
 9XU  H4   C17  H3   108.54  3.000
 9XU  H5   C17  N7   110.35  3.000
 9XU  H4   C17  N7   110.68  3.000
 9XU  H3   C17  N7   109.45  3.000
 9XU  H7   C20  H6   106.82  3.000
 9XU  H7   C20  C19  107.27  3.000
 9XU  H6   C20  C19  108.68  3.000
 9XU  H7   C20  C21  109.64  3.000
 9XU  H6   C20  C21  111.66  3.000
 9XU  C19  C20  C21  112.52  3.000
 9XU  H9   C21  H8   106.95  3.000
 9XU  H9   C21  C22  109.70  3.000
 9XU  H8   C21  C22  109.51  3.000
 9XU  H9   C21  C20  110.38  3.000
 9XU  H8   C21  C20  109.93  3.000
 9XU  C22  C21  C20  110.32  3.000
 9XU  H11  C22  H10  106.49  3.000
 9XU  H11  C22  C23  107.82  3.000
 9XU  H10  C22  C23  109.59  3.000
 9XU  H11  C22  C21  110.32  3.000
 9XU  H10  C22  C21  110.83  3.000
 9XU  C23  C22  C21  111.63  3.000
 9XU  C31  C26  C27  118.89  3.000
 9XU  C27  C26  C15  120.75  3.000
 9XU  C31  C26  C15  120.34  3.000
 9XU  H12  C28  C29  120.04  3.000
 9XU  H12  C28  C27  119.73  3.000
 9XU  C29  C28  C27  120.23  3.000
 9XU  C12  C1   C6   123.14  3.000
 9XU  C6   C1   C2   120.04  3.000
 9XU  C12  C1   C2   116.73  3.000
 9XU  H13  C2   C3   118.45  3.000
 9XU  H13  C2   C1   119.63  3.000
 9XU  C3   C2   C1   121.92  3.000
 9XU  H14  C3   C4   121.81  3.000
 9XU  H14  C3   C2   118.86  3.000
 9XU  C4   C3   C2   119.33  3.000
 9XU  N7   C4   C5   120.75  3.000
 9XU  N7   C4   C3   119.67  3.000
 9XU  C5   C4   C3   119.58  3.000
 9XU  C6   C5   C4   120.85  3.000
 9XU  C4   C5   C10  117.64  3.000
 9XU  C6   C5   C10  121.49  3.000
 9XU  C11  C6   C5   122.06  3.000
 9XU  C5   C6   C1   118.19  3.000
 9XU  C11  C6   C1   119.60  3.000
 9XU  O16  C8   N9   121.42  3.000
 9XU  O16  C8   N7   122.37  3.000
 9XU  N9   C8   N7   116.20  3.000
 9XU  H17  C11  H16  107.67  3.000
 9XU  H17  C11  H15  107.47  3.000
 9XU  H16  C11  H15  107.25  3.000
 9XU  H17  C11  C6   110.94  3.000
 9XU  H16  C11  C6   112.10  3.000
 9XU  H15  C11  C6   111.19  3.000
 9XU  O14  C12  C18  121.45  3.000
 9XU  C18  C12  C1   117.51  3.000
 9XU  O14  C12  C1   120.97  3.000
 9XU  C23  C18  C19  120.92  3.000
 9XU  C23  C18  C12  120.29  3.000
 9XU  C19  C18  C12  118.79  3.000
 9XU  O24  C19  C18  122.04  3.000
 9XU  C18  C19  C20  116.99  3.000
 9XU  O24  C19  C20  120.88  3.000
 9XU  O25  C23  C18  118.76  3.000
 9XU  O25  C23  C22  118.00  3.000
 9XU  C18  C23  C22  123.24  3.000
 9XU  H22  C27  C28  119.24  3.000
 9XU  H22  C27  C26  120.24  3.000
 9XU  C28  C27  C26  120.52  3.000
 9XU  H23  C29  C30  120.22  3.000
 9XU  H23  C29  C28  120.21  3.000
 9XU  C30  C29  C28  119.57  3.000
 9XU  H24  C30  C31  119.77  3.000
 9XU  H24  C30  C29  120.15  3.000
 9XU  C31  C30  C29  120.08  3.000
 9XU  H25  C31  C30  119.72  3.000
 9XU  H25  C31  C26  119.56  3.000
 9XU  C30  C31  C26  120.72  3.000
 9XU  C8   N7   C4   123.05  3.000
 9XU  C8   N7   C17  117.79  3.000
 9XU  C4   N7   C17  119.11  3.000
 9XU  C8   N9   C15  118.04  3.000
 9XU  C8   N9   C10  125.60  3.000
 9XU  C15  N9   C10  116.35  3.000
 9XU  H28  O25  C23  111.74  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
 9XU  CONST_01  C29  C30  C31  C26     0.00   0.0  0
 9XU  CONST_02  C29  C28  C27  C26     0.00   0.0  0
 9XU  CONST_03  C31  C26  C27  C28     0.00   0.0  0
 9XU  CONST_04  C31  C30  C29  C28     0.00   0.0  0
 9XU  CONST_05  C4   C5   C6   C1      0.00   0.0  0
 9XU  CONST_06  C4   C3   C2   C1      0.00   0.0  0
 9XU  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 9XU  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 9XU  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 9XU  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 9XU  CONST_11  C30  C31  C26  C27     0.00   0.0  0
 9XU  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 9XU  CONST_13  N7   C8   N9   C10     0.00   0.0  0
 9XU  CONST_14  N9   C8   N7   C4      0.00   0.0  0
 9XU  CONST_15  C8   N9   C10  C5      0.00   0.0  0
 9XU  CONST_16  C11  C6   C5   C10     0.00   0.0  0
 9XU  CONST_17  C30  C31  C26  C15   180.00   0.0  0
 9XU  CONST_18  C28  C27  C26  C15   180.00   0.0  0
 9XU  CONST_19  C11  C6   C1   C2    180.00   0.0  0
 9XU  CONST_20  C12  C1   C2   C3    180.00   0.0  0
 9XU  CONST_21  C11  C6   C5   C4    180.00   0.0  0
 9XU  CONST_22  C12  C1   C6   C5    180.00   0.0  0
 9XU  CONST_23  O16  C8   N9   C10   180.00   0.0  0
 9XU  CONST_24  C5   C10  N9   C15   180.00   0.0  0
 9XU  CONST_25  N7   C8   N9   C15   180.00   0.0  0
 9XU  CONST_26  N9   C8   N7   C17   180.00   0.0  0
 9XU  CONST_27  O16  C8   N7   C4    180.00   0.0  0
 9XU  CONST_28  O13  C10  N9   C8    180.00   0.0  0
 9XU  CONST_29  H24  C30  C31  C26   180.00   0.0  0
 9XU  CONST_30  H12  C28  C27  C26   180.00   0.0  0
 9XU  CONST_31  H24  C30  C29  C28   180.00   0.0  0
 9XU  CONST_32  H14  C3   C2   C1    180.00   0.0  0
 9XU  CONST_33  H13  C2   C3   C4    180.00   0.0  0
 9XU  CONST_34  H14  C3   C4   C5    180.00   0.0  0
 9XU  CONST_35  H13  C2   C1   C6    180.00   0.0  0
 9XU  CONST_36  H25  C31  C26  C27   180.00   0.0  0
 9XU  CONST_37  H23  C29  C28  C27   180.00   0.0  0
 9XU  CONST_38  H25  C31  C30  C29   180.00   0.0  0
 9XU  CONST_39  H22  C27  C28  C29   180.00   0.0  0
 9XU  CONST_40  H12  C28  C29  C30   180.00   0.0  0
 9XU  CONST_41  H22  C27  C26  C31   180.00   0.0  0
 9XU  CONST_42  H23  C29  C30  C31   180.00   0.0  0
 9XU  CONST_43  H14  C3   C4   N7      0.00   0.0  0
 9XU  CONST_44  O13  C10  N9   C15     0.00   0.0  0
 9XU  CONST_45  O16  C8   N9   C15     0.00   0.0  0
 9XU  CONST_46  O16  C8   N7   C17     0.00   0.0  0
 9XU  Var_01    C23  C18  C19  C20    -2.30  30.0  1
 9XU  Var_02    C23  C22  C21  C20    50.06  30.0  1
 9XU  Var_03    C18  C19  C20  C21    31.58  30.0  1
 9XU  Var_04    C18  C23  C22  C21   -22.32  30.0  1
 9XU  Var_05    C19  C20  C21  C22   -55.39  30.0  1
 9XU  Var_06    C19  C18  C23  C22    -2.38  30.0  1
 9XU  Var_07    C26  C15  N9   C10    73.74  30.0  2
 9XU  Var_08    C12  C18  C19  C20   178.44  30.0  1
 9XU  Var_09    O24  C19  C20  C21  -151.87  30.0  1
 9XU  Var_10    O25  C23  C22  C21   157.20  30.0  1
 9XU  Var_11    C12  C18  C23  C22   176.87  30.0  1
 9XU  Var_12    C8   N9   C15  C26  -107.39  30.0  3
 9XU  Var_13    C19  C18  C12  C1   -127.14  30.0  2
 9XU  Var_14    C23  C18  C12  C1     53.59  30.0  2
 9XU  Var_15    C18  C12  C1   C2     44.90  30.0  2
 9XU  Var_16    C18  C12  C1   C6   -138.69  30.0  2
 9XU  Var_17    O25  C23  C18  C19   178.10  30.0  1
 9XU  Var_18    O24  C19  C18  C23  -178.82  30.0  1
 9XU  Var_19    N9   C15  C26  C27    54.56  30.0  2
 9XU  Var_20    N9   C15  C26  C31  -127.26  30.0  2
 9XU  Var_21    H10  C22  C21  C20   172.52  30.0  1
 9XU  Var_22    H11  C22  C21  C20   -69.80  30.0  1
 9XU  Var_23    H6   C20  C21  C22  -177.91  30.0  1
 9XU  Var_24    H7   C20  C21  C22    63.90  30.0  1
 9XU  Var_25    H6   C20  C19  C18   155.77  30.0  1
 9XU  Var_26    H7   C20  C19  C18   -89.08  30.0  1
 9XU  Var_27    H10  C22  C23  C18  -145.48  30.0  1
 9XU  Var_28    H11  C22  C23  C18    99.00  30.0  1
 9XU  Var_29    H8   C21  C20  C19    65.48  30.0  1
 9XU  Var_30    H9   C21  C20  C19  -176.78  30.0  1
 9XU  Var_31    H8   C21  C22  C23   -71.06  30.0  1
 9XU  Var_32    H9   C21  C22  C23   171.86  30.0  1
 9XU  Var_33    O14  C12  C1   C2   -132.00  30.0  2
 9XU  Var_34    O14  C12  C1   C6     44.41  30.0  2
 9XU  Var_35    O24  C19  C18  C12     1.92  30.0  1
 9XU  Var_36    O25  C23  C18  C12    -2.65  30.0  1
 9XU  Var_37    O14  C12  C18  C19    49.74  30.0  2
 9XU  Var_38    O14  C12  C18  C23  -129.52  30.0  2
 9XU  Var_39    H1   C15  N9   C10  -164.85  30.0  2
 9XU  Var_40    H2   C15  N9   C10   -49.21  30.0  2
 9XU  Var_41    H15  C11  C6   C1    135.47  30.0  2
 9XU  Var_42    H16  C11  C6   C1   -104.49  30.0  2
 9XU  Var_43    H17  C11  C6   C1     15.92  30.0  2
 9XU  Var_44    H3   C17  N7   C4   -179.94  30.0  3
 9XU  Var_45    H4   C17  N7   C4    -60.35  30.0  3
 9XU  Var_46    H5   C17  N7   C4     60.66  30.0  3
 9XU  Var_47    H15  C11  C6   C5    -40.05  30.0  2
 9XU  Var_48    H16  C11  C6   C5     79.99  30.0  2
 9XU  Var_49    H17  C11  C6   C5   -159.60  30.0  2
 9XU  Var_50    H1   C15  N9   C8     14.01  30.0  2
 9XU  Var_51    H2   C15  N9   C8    129.66  30.0  2
 9XU  Var_52    H3   C17  N7   C8     -2.59  30.0  3
 9XU  Var_53    H4   C17  N7   C8    117.00  30.0  3
 9XU  Var_54    H5   C17  N7   C8   -121.99  30.0  3
 9XU  Var_55    H1   C15  C26  C27   -65.40  30.0  2
 9XU  Var_56    H2   C15  C26  C27   176.51  30.0  2
 9XU  Var_57    H1   C15  C26  C31   112.78  30.0  2
 9XU  Var_58    H2   C15  C26  C31    -5.31  30.0  2
 9XU  Var_59    H6   C20  C19  O24   -27.68  30.0  1
 9XU  Var_60    H7   C20  C19  O24    87.47  30.0  1
 9XU  Var_61    H10  C22  C23  O25    34.03  30.0  1
 9XU  Var_62    H11  C22  C23  O25   -81.48  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
 9XU  plan-1  C15  0.020
 9XU  plan-1  C26  0.020
 9XU  plan-1  C28  0.020
 9XU  plan-1  C27  0.020
 9XU  plan-1  C29  0.020
 9XU  plan-1  C30  0.020
 9XU  plan-1  C31  0.020
 9XU  plan-1  H12  0.020
 9XU  plan-1  H22  0.020
 9XU  plan-1  H23  0.020
 9XU  plan-1  H24  0.020
 9XU  plan-1  H25  0.020
 9XU  plan-2  C1   0.020
 9XU  plan-2  C12  0.020
 9XU  plan-2  C18  0.020
 9XU  plan-2  O14  0.020
 9XU  plan-3  C20  0.020
 9XU  plan-3  C18  0.020
 9XU  plan-3  C19  0.020
 9XU  plan-3  O24  0.020
 9XU  plan-4  C10  0.020
 9XU  plan-4  C15  0.020
 9XU  plan-4  C17  0.020
 9XU  plan-4  C1   0.020
 9XU  plan-4  C2   0.020
 9XU  plan-4  C3   0.020
 9XU  plan-4  C4   0.020
 9XU  plan-4  C5   0.020
 9XU  plan-4  C6   0.020
 9XU  plan-4  C8   0.020
 9XU  plan-4  C11  0.020
 9XU  plan-4  C12  0.020
 9XU  plan-4  N7   0.020
 9XU  plan-4  N9   0.020
 9XU  plan-4  O13  0.020
 9XU  plan-4  O16  0.020
 9XU  plan-4  H13  0.020
 9XU  plan-4  H14  0.020

