# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 13:01:35 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
#
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
 XU5  XU5  (4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide  ligand  63  35  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XU5
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
 XU5  CL    CL  CL    0  -0.085  -3.2619  -1.7308   1.8247
 XU5  C1    C   CH1   0  -0.238   0.2003   1.5058  -0.8549
 XU5  C2    C   C     0   0.593  -0.5489   2.4641   0.0723
 XU5  N3    N   NH1   0  -0.672  -1.2041   3.4505  -0.5641
 XU5  C4    C   CT    0   0.121  -2.0234   4.3831   0.1241
 XU5  C5    C   C1    0  -0.032  -1.3346   5.5057   0.7954
 XU5  O6    O   O     0  -0.469  -0.6196   2.2596   1.2697
 XU5  C7    C   CH2   0  -0.487  -3.3757   4.6847  -0.4777
 XU5  C8    C   CH2   0  -0.462  -3.2889   3.8734   0.7628
 XU5  N9    N   N     0  -0.539  -0.0848   5.6690   0.7252
 XU5  N10   N   NT    0  -0.463   1.2693   0.8428  -0.1428
 XU5  C11   C   CH2   0  -0.220   0.9329  -0.5097   0.2745
 XU5  C12   C   CH1   0  -0.495  -0.5520  -0.6080  -0.0841
 XU5  C13   C   CH2   0  -0.459  -0.7216   0.3486  -1.2554
 XU5  C15   C   CR6   0  -0.107  -2.7319  -2.2343  -0.8123
 XU5  C16   C   CR6   0  -0.026  -3.6900  -2.0120   0.1762
 XU5  C17   C   CR16  0  -0.193  -5.0349  -1.9906  -0.1553
 XU5  C18   C   CR16  0  -0.243  -5.4250  -2.1951  -1.4703
 XU5  C19   C   CR16  0  -0.229  -4.4775  -2.4146  -2.4579
 XU5  C20   C   CR16  0  -0.249  -3.1321  -2.4330  -2.1288
 XU5  O22   O   OS    0  -0.649  -0.3107  -2.6782  -1.7085
 XU5  O23   O   OS    0  -0.646  -0.7475  -3.1188   0.7178
 XU5  O25   O   O     0  -0.471   2.3974   2.7629   0.0635
 XU5  C26   C   CH2   0  -0.457   4.1649   1.6646   2.0651
 XU5  C27   C   CT    0  -0.214   3.3253   0.8282   1.1437
 XU5  C28   C   CH2   0  -0.483   3.0587   0.8378   2.6273
 XU5  C29   C   CR16  0  -0.284   5.0854  -1.2376  -1.4779
 XU5  C30   C   CR6   0   0.086   5.1719  -2.5018  -0.8960
 XU5  C31   C   CR16  0  -0.283   4.6371  -2.6646   0.3776
 XU5  C32   C   CR16  0  -0.296   4.0378  -1.6072   1.0498
 XU5  C33   C   CR6   0   0.108   3.9576  -0.3471   0.4694
 XU5  C34   C   CR16  0  -0.280   4.4936  -0.1802  -0.8073
 XU5  H1    H   HCH1  0   0.302   0.5720   2.0290  -1.7382
 XU5  HN3   H   HNH1  0   0.403  -0.9891   3.6325  -1.5321
 XU5  H5    H   H     0   0.216  -2.0053   6.1747   1.3433
 XU5  H7    H   HCH2  0   0.269  -3.7341   5.7044  -0.4140
 XU5  H7A   H   HCH2  0   0.277  -3.6133   4.1825  -1.4065
 XU5  H8    H   HCH2  0   0.270  -3.4709   2.8095   0.6956
 XU5  H8A   H   HCH2  0   0.267  -3.5870   4.3217   1.7017
 XU5  HN9   H   H     0   0.343   0.1872   6.4969   1.2474
 XU5  H11   H   HCH2  0   0.262   1.5323  -1.2445  -0.2687
 XU5  H11A  H   HCH2  0   0.288   1.0935  -0.6592   1.3405
 XU5  H12   H   HCH1  0   0.324  -1.1670  -0.3120   0.7665
 XU5  H13   H   HCH2  0   0.289  -1.7516   0.6643  -1.4144
 XU5  H13A  H   HCH2  0   0.293  -0.3565  -0.0982  -2.1812
 XU5  H17   H   HCR6  0   0.297  -5.7746  -1.8172   0.6140
 XU5  H18   H   HCR6  0   0.286  -6.4779  -2.1796  -1.7170
 XU5  H19   H   HCR6  0   0.282  -4.7797  -2.5727  -3.4836
 XU5  H20   H   HCR6  0   0.296  -2.3933  -2.6031  -2.8990
 XU5  H26   H   HCH2  0   0.264   5.1804   1.3286   2.2292
 XU5  H26A  H   HCH2  0   0.261   4.0457   2.7392   2.0290
 XU5  H28   H   HCH2  0   0.266   3.3044  -0.0464   3.2008
 XU5  H28A  H   HCH2  0   0.269   2.1616   1.3440   2.9634
 XU5  H29   H   HCR6  0   0.247   5.4871  -1.0745  -2.4713
 XU5  H31   H   HCR6  0   0.247   4.6759  -3.6374   0.8538
 XU5  H32   H   HCR6  0   0.247   3.6169  -1.7889   2.0305
 XU5  H34   H   HCR6  0   0.247   4.4515   0.7912  -1.2875
 XU5  H35   H   HCH3  0   0.248   6.9205  -3.6171  -1.4577
 XU5  H35A  H   HCH3  0   0.244   5.4804  -4.6034  -1.2546
 XU5  H35B  H   HCH3  0   0.244   5.6679  -3.5913  -2.6873
 XU5  S14   S   S     0   1.233  -0.9842  -2.3046  -0.4673
 XU5  C24   C   C     0   0.567   2.3096   1.5718   0.3162
 XU5  C35   C   CH3   0  -0.724   5.8396  -3.6390  -1.6121

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
 XU5  CL   C16   single    1.726  0.020  1.726
 XU5  C1   C2    single    1.529  0.020  1.529
 XU5  C1   N10   single    1.446  0.020  1.446
 XU5  C1   C13   single    1.533  0.020  1.533
 XU5  C2   N3    single    1.344  0.020  1.344
 XU5  C2   O6    double    1.217  0.020  1.217
 XU5  N3   C4    single    1.419  0.020  1.419
 XU5  C4   C5    single    1.478  0.020  1.478
 XU5  C4   C7    single    1.510  0.020  1.510
 XU5  C4   C8    single    1.506  0.020  1.506
 XU5  C5   N9    double    1.262  0.020  1.262
 XU5  C7   C8    single    1.485  0.020  1.485
 XU5  N10  C11   single    1.455  0.020  1.455
 XU5  N10  C24   single    1.351  0.020  1.351
 XU5  C11  C12   single    1.531  0.020  1.531
 XU5  C12  C13   single    1.522  0.020  1.522
 XU5  C12  S14   single    1.792  0.020  1.792
 XU5  S14  C15   single    1.783  0.020  1.783
 XU5  S14  O22   double    1.461  0.020  1.461
 XU5  S14  O23   double    1.457  0.020  1.457
 XU5  C15  C16   aromatic  1.394  0.020  1.394
 XU5  C15  C20   aromatic  1.390  0.020  1.390
 XU5  C16  C17   aromatic  1.385  0.020  1.385
 XU5  C17  C18   aromatic  1.387  0.020  1.387
 XU5  C18  C19   aromatic  1.386  0.020  1.386
 XU5  C19  C20   aromatic  1.385  0.020  1.385
 XU5  C24  O25   double    1.221  0.020  1.221
 XU5  C24  C27   single    1.506  0.020  1.506
 XU5  C26  C27   single    1.501  0.020  1.501
 XU5  C26  C28   single    1.491  0.020  1.491
 XU5  C27  C28   single    1.507  0.020  1.507
 XU5  C27  C33   single    1.495  0.020  1.495
 XU5  C29  C30   aromatic  1.394  0.020  1.394
 XU5  C29  C34   aromatic  1.385  0.020  1.385
 XU5  C30  C31   aromatic  1.391  0.020  1.391
 XU5  C30  C35   single    1.501  0.020  1.501
 XU5  C31  C32   aromatic  1.389  0.020  1.389
 XU5  C32  C33   aromatic  1.390  0.020  1.390
 XU5  C33  C34   aromatic  1.395  0.020  1.395
 XU5  C1   H1    single    0.970  0.020  1.090
 XU5  N3   HN3   single    0.860  0.020  1.020
 XU5  C5   H5    single    0.930  0.020  1.080
 XU5  C7   H7    single    0.970  0.020  1.090
 XU5  C7   H7A   single    0.970  0.020  1.090
 XU5  C8   H8    single    0.970  0.020  1.090
 XU5  C8   H8A   single    0.970  0.020  1.090
 XU5  N9   HN9   single    0.890  0.020  1.040
 XU5  C11  H11   single    0.970  0.020  1.090
 XU5  C11  H11A  single    0.970  0.020  1.090
 XU5  C12  H12   single    0.970  0.020  1.090
 XU5  C13  H13   single    0.970  0.020  1.090
 XU5  C13  H13A  single    0.970  0.020  1.090
 XU5  C17  H17   single    0.930  0.020  1.080
 XU5  C18  H18   single    0.930  0.020  1.080
 XU5  C19  H19   single    0.930  0.020  1.080
 XU5  C20  H20   single    0.930  0.020  1.080
 XU5  C26  H26   single    0.970  0.020  1.090
 XU5  C26  H26A  single    0.970  0.020  1.090
 XU5  C28  H28   single    0.970  0.020  1.090
 XU5  C28  H28A  single    0.970  0.020  1.090
 XU5  C29  H29   single    0.930  0.020  1.080
 XU5  C31  H31   single    0.930  0.020  1.080
 XU5  C32  H32   single    0.930  0.020  1.080
 XU5  C34  H34   single    0.930  0.020  1.080
 XU5  C35  H35   single    0.970  0.020  1.090
 XU5  C35  H35A  single    0.970  0.020  1.090
 XU5  C35  H35B  single    0.970  0.020  1.090

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
 XU5  H1    C1   C13   110.80  3.000
 XU5  H1    C1   N10   111.51  3.000
 XU5  C13   C1   N10   103.13  3.000
 XU5  H1    C1   C2    110.92  3.000
 XU5  C13   C1   C2    109.68  3.000
 XU5  N10   C1   C2    110.55  3.000
 XU5  O6    C2   N3    124.11  3.000
 XU5  O6    C2   C1    121.32  3.000
 XU5  N3    C2   C1    114.30  3.000
 XU5  HN3   N3   C4    118.04  3.000
 XU5  HN3   N3   C2    118.88  3.000
 XU5  C4    N3   C2    122.27  3.000
 XU5  C8    C4   C7     58.96  3.000
 XU5  C8    C4   C5    117.12  3.000
 XU5  C7    C4   C5    116.51  3.000
 XU5  C8    C4   N3    117.92  3.000
 XU5  C7    C4   N3    117.05  3.000
 XU5  C5    C4   N3    116.75  3.000
 XU5  H5    C5   N9    123.74  3.000
 XU5  H5    C5   C4    113.96  3.000
 XU5  N9    C5   C4    122.30  3.000
 XU5  H7A   C7   H7    114.50  3.000
 XU5  H7A   C7   C8    118.44  3.000
 XU5  H7    C7   C8    119.00  3.000
 XU5  H7A   C7   C4    116.47  3.000
 XU5  H7    C7   C4    117.45  3.000
 XU5  C8    C7   C4     60.38  3.000
 XU5  H8A   C8   H8    114.52  3.000
 XU5  H8A   C8   C7    118.84  3.000
 XU5  H8    C8   C7    118.42  3.000
 XU5  H8A   C8   C4    117.32  3.000
 XU5  H8    C8   C4    116.61  3.000
 XU5  C7    C8   C4     60.66  3.000
 XU5  HN9   N9   C5    110.00  3.000
 XU5  C24   N10  C11   125.62  3.000
 XU5  C24   N10  C1    119.30  3.000
 XU5  C11   N10  C1    113.37  3.000
 XU5  H11A  C11  H11   108.27  3.000
 XU5  H11A  C11  C12   111.33  3.000
 XU5  H11   C11  C12   111.86  3.000
 XU5  H11A  C11  N10   112.00  3.000
 XU5  H11   C11  N10   110.84  3.000
 XU5  C12   C11  N10   102.52  3.000
 XU5  H12   C12  S14   106.72  3.000
 XU5  H12   C12  C13   111.52  3.000
 XU5  S14   C12  C13   113.81  3.000
 XU5  H12   C12  C11   110.29  3.000
 XU5  S14   C12  C11   110.17  3.000
 XU5  C13   C12  C11   104.36  3.000
 XU5  H13A  C13  H13   108.14  3.000
 XU5  H13A  C13  C12   111.00  3.000
 XU5  H13   C13  C12   113.58  3.000
 XU5  H13A  C13  C1    109.25  3.000
 XU5  H13   C13  C1    112.84  3.000
 XU5  C12   C13  C1    101.92  3.000
 XU5  C20   C15  C16   119.75  3.000
 XU5  C20   C15  S14   117.38  3.000
 XU5  C16   C15  S14   122.87  3.000
 XU5  C17   C16  C15   119.99  3.000
 XU5  C17   C16  CL    117.82  3.000
 XU5  C15   C16  CL    122.18  3.000
 XU5  H17   C17  C18   120.39  3.000
 XU5  H17   C17  C16   119.76  3.000
 XU5  C18   C17  C16   119.85  3.000
 XU5  H18   C18  C19   120.35  3.000
 XU5  H18   C18  C17   119.21  3.000
 XU5  C19   C18  C17   120.44  3.000
 XU5  H19   C19  C20   119.68  3.000
 XU5  H19   C19  C18   120.54  3.000
 XU5  C20   C19  C18   119.78  3.000
 XU5  H20   C20  C19   119.78  3.000
 XU5  H20   C20  C15   120.04  3.000
 XU5  C19   C20  C15   120.18  3.000
 XU5  H26A  C26  H26   114.64  3.000
 XU5  H26A  C26  C28   118.79  3.000
 XU5  H26   C26  C28   117.83  3.000
 XU5  H26A  C26  C27   118.12  3.000
 XU5  H26   C26  C27   116.42  3.000
 XU5  C28   C26  C27    60.50  3.000
 XU5  C33   C27  C28   121.58  3.000
 XU5  C33   C27  C26   118.57  3.000
 XU5  C28   C27  C26    59.42  3.000
 XU5  C33   C27  C24   115.18  3.000
 XU5  C28   C27  C24   114.72  3.000
 XU5  C26   C27  C24   116.05  3.000
 XU5  H28A  C28  H28   113.91  3.000
 XU5  H28A  C28  C27   117.05  3.000
 XU5  H28   C28  C27   118.43  3.000
 XU5  H28A  C28  C26   118.18  3.000
 XU5  H28   C28  C26   118.98  3.000
 XU5  C27   C28  C26    60.08  3.000
 XU5  H29   C29  C34   119.16  3.000
 XU5  H29   C29  C30   119.73  3.000
 XU5  C34   C29  C30   121.11  3.000
 XU5  C35   C30  C31   121.29  3.000
 XU5  C35   C30  C29   121.03  3.000
 XU5  C31   C30  C29   117.67  3.000
 XU5  H31   C31  C32   119.09  3.000
 XU5  H31   C31  C30   119.58  3.000
 XU5  C32   C31  C30   121.33  3.000
 XU5  H32   C32  C33   120.54  3.000
 XU5  H32   C32  C31   118.58  3.000
 XU5  C33   C32  C31   120.87  3.000
 XU5  C34   C33  C32   117.95  3.000
 XU5  C34   C33  C27   118.77  3.000
 XU5  C32   C33  C27   123.28  3.000
 XU5  H34   C34  C33   119.84  3.000
 XU5  H34   C34  C29   119.09  3.000
 XU5  C33   C34  C29   121.07  3.000
 XU5  O23   S14  O22   118.25  3.000
 XU5  O23   S14  C15   109.80  3.000
 XU5  O22   S14  C15   107.32  3.000
 XU5  O23   S14  C12   108.41  3.000
 XU5  O22   S14  C12   108.21  3.000
 XU5  C15   S14  C12   103.91  3.000
 XU5  C27   C24  O25   123.16  3.000
 XU5  C27   C24  N10   116.07  3.000
 XU5  O25   C24  N10   120.77  3.000
 XU5  H35B  C35  H35A  108.09  3.000
 XU5  H35B  C35  H35   107.14  3.000
 XU5  H35A  C35  H35   107.32  3.000
 XU5  H35B  C35  C30   111.56  3.000
 XU5  H35A  C35  C30   111.56  3.000
 XU5  H35   C35  C30   110.96  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
 XU5  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 XU5  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 XU5  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 XU5  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 XU5  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 XU5  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 XU5  CONST_07  C32  C31  C30  C29     0.00   0.0  0
 XU5  CONST_08  C32  C33  C34  C29     0.00   0.0  0
 XU5  CONST_09  C33  C34  C29  C30     0.00   0.0  0
 XU5  CONST_10  C33  C32  C31  C30     0.00   0.0  0
 XU5  CONST_11  C34  C29  C30  C31     0.00   0.0  0
 XU5  CONST_12  C34  C33  C32  C31     0.00   0.0  0
 XU5  CONST_13  C31  C32  C33  C27   180.00   0.0  0
 XU5  CONST_14  C29  C34  C33  C27   180.00   0.0  0
 XU5  CONST_15  C20  C15  C16  CL    180.00   0.0  0
 XU5  CONST_16  C18  C17  C16  CL    180.00   0.0  0
 XU5  CONST_17  C17  C16  C15  S14   180.00   0.0  0
 XU5  CONST_18  C19  C20  C15  S14   180.00   0.0  0
 XU5  CONST_19  C35  C30  C31  C32   180.00   0.0  0
 XU5  CONST_20  C35  C30  C29  C34   180.00   0.0  0
 XU5  CONST_21  C27  C24  N10  C1    180.00   0.0  0
 XU5  CONST_22  C27  C24  N10  C11     0.00   0.0  0
 XU5  CONST_23  H17  C17  C16  C15   180.00   0.0  0
 XU5  CONST_24  H19  C19  C20  C15   180.00   0.0  0
 XU5  CONST_25  H20  C20  C15  C16   180.00   0.0  0
 XU5  CONST_26  H18  C18  C17  C16   180.00   0.0  0
 XU5  CONST_27  H32  C32  C33  C27     0.00   0.0  0
 XU5  CONST_28  H34  C34  C33  C27     0.00   0.0  0
 XU5  CONST_29  H31  C31  C30  C29   180.00   0.0  0
 XU5  CONST_30  H29  C29  C30  C31   180.00   0.0  0
 XU5  CONST_31  C4   N3   C2   C1    180.00   0.0  0
 XU5  CONST_32  O25  C24  N10  C1      0.00   0.0  0
 XU5  CONST_33  O25  C24  N10  C11   180.00   0.0  0
 XU5  CONST_34  O6   C2   N3   C4      0.00   0.0  0
 XU5  CONST_35  HN3  N3   C2   C1      0.00   0.0  0
 XU5  Var_01    C12  C11  N10  C1     -7.04  30.0  1
 XU5  Var_02    C32  C33  C27  C26    86.42  30.0  2
 XU5  Var_03    C33  C27  C28  C26   106.79  30.0  1
 XU5  Var_04    C8   C7   C4   N3    107.83  30.0  1
 XU5  Var_05    C26  C27  C24  N10  -157.78  30.0  3
 XU5  Var_06    C16  C15  S14  C12   -70.87  30.0  2
 XU5  Var_07    H8   C8   C7   C4   -106.27  30.0  1
 XU5  Var_08    C7   C4   N3   C2   -134.58  30.0  3
 XU5  Var_09    N9   C5   C4   C7   -142.46  30.0  3
 XU5  Var_10    H35  C35  C30  C29    84.10  30.0  2

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
 XU5  chir_01  C1   C2   N10  C13  negativ
 XU5  chir_03  C12  C11  C13  S14  negativ
 XU5  chir_04  C4   C5   C7   C8   both
 XU5  chir_05  C27  C28  C26  C24  both

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
 XU5  plan-1  C1   0.020
 XU5  plan-1  C2   0.020
 XU5  plan-1  N3   0.020
 XU5  plan-1  C4   0.020
 XU5  plan-1  O6   0.020
 XU5  plan-1  HN3  0.020
 XU5  plan-2  CL   0.020
 XU5  plan-2  C15  0.020
 XU5  plan-2  C16  0.020
 XU5  plan-2  C17  0.020
 XU5  plan-2  C18  0.020
 XU5  plan-2  C19  0.020
 XU5  plan-2  C20  0.020
 XU5  plan-2  H17  0.020
 XU5  plan-2  H18  0.020
 XU5  plan-2  H19  0.020
 XU5  plan-2  H20  0.020
 XU5  plan-2  S14  0.020
 XU5  plan-3  C27  0.020
 XU5  plan-3  C29  0.020
 XU5  plan-3  C30  0.020
 XU5  plan-3  C31  0.020
 XU5  plan-3  C32  0.020
 XU5  plan-3  C33  0.020
 XU5  plan-3  C34  0.020
 XU5  plan-3  H29  0.020
 XU5  plan-3  H31  0.020
 XU5  plan-3  H32  0.020
 XU5  plan-3  H34  0.020
 XU5  plan-3  C35  0.020
 XU5  plan-4  C1   0.020
 XU5  plan-4  N10  0.020
 XU5  plan-4  C11  0.020
 XU5  plan-4  O25  0.020
 XU5  plan-4  C27  0.020
 XU5  plan-4  C24  0.020
 XU5  plan-5  C4   0.020
 XU5  plan-5  C5   0.020
 XU5  plan-5  N9   0.020
 XU5  plan-5  H5   0.020
 XU5  plan-5  HN9  0.020

