# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:12:59 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4
#
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
 7XD  7XD  1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea  ligand  55  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7XD
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
 7XD  C4   C  CR6   0  -0.053    3.6152  -0.8540   0.3325
 7XD  C5   C  CR6   0   0.279    2.6275   0.1434   0.3602
 7XD  C6   C  CR6   0  -0.030    1.3124  -0.1683   0.7279
 7XD  C7   C  CR56  0  -0.012    6.9420   0.1368  -0.9303
 7XD  C8   C  C     0   0.746   -5.2966   0.5734  -0.7342
 7XD  C10  C  CR6   0   0.016    0.2676   0.8820   0.7629
 7XD  C17  C  CR6   0   0.064   -1.8596   1.7346  -0.0328
 7XD  C20  C  CR16  0  -0.311    3.2502  -2.1596   0.6684
 7XD  C21  C  CR16  0  -0.289    0.9886  -1.4833   1.0438
 7XD  C22  C  CR16  0  -0.317    0.3700   1.9754   1.6237
 7XD  C24  C  CR16  0  -0.222   -0.6294   2.9383   1.6543
 7XD  C28  C  CR16  0  -0.316   -7.9789  -0.7007  -1.4524
 7XD  C1   C  CR5   0   0.382    4.9985  -0.5588  -0.0402
 7XD  N2   N  NR15  0  -0.742    6.0247  -1.3198   0.4841
 7XD  C3   C  CR15  0  -0.452    5.5333   0.3508  -0.9168
 7XD  C9   C  CR56  0   0.433    7.2100  -0.9149  -0.0304
 7XD  N11  N  NH1   0  -0.787   -6.1485  -0.1141   0.0957
 7XD  C12  C  CR16  0  -0.135    8.0279   0.7116  -1.5936
 7XD  N13  N  NH1   0  -0.682   -4.1000   0.8565  -0.1710
 7XD  C14  C  CR16  0  -0.318   -0.8534   0.7763  -0.0590
 7XD  O15  O  O     0  -0.524   -5.5780   0.9076  -1.8765
 7XD  O16  O  OH1   0  -0.606    2.9922   1.3905   0.0189
 7XD  C18  C  CH2   0  -0.305   -3.0770   1.5785  -0.9018
 7XD  C19  C  CR6   0   0.373   -7.4469  -0.5449  -0.1701
 7XD  C23  C  CR16  0  -0.257    1.9506  -2.4799   1.0185
 7XD  C25  C  CR16  0  -0.380    8.5153  -1.3469   0.1880
 7XD  N26  N  N     0  -0.424    9.2692   0.3074  -1.3978
 7XD  C27  C  CR16  0  -0.291   -1.7395   2.8185   0.8322
 7XD  C29  C  CR16  0  -0.350   -8.2415  -0.8770   0.9322
 7XD  C30  C  CR16  0  -0.102    9.4958  -0.6922  -0.5289
 7XD  C31  C  CR16  0  -0.247   -9.2769  -1.1699  -1.6072
 7XD  C32  C  CR16  0  -0.245   -9.5312  -1.3503   0.7615
 7XD  C33  C  CR16  0  -0.278  -10.0637  -1.4983  -0.5129
 7XD  H1   H  HCR6  0   0.260    3.9897  -2.9491   0.6286
 7XD  H2   H  HCR6  0   0.262   -0.0307  -1.7199   1.3220
 7XD  H3   H  HCR6  0   0.273    1.2199   2.0644   2.2901
 7XD  H4   H  HCR6  0   0.264   -0.5427   3.7816   2.3264
 7XD  H6   H  HNR5  0   0.416    5.9198  -2.0127   1.2077
 7XD  H7   H  HCR5  0   0.253    4.9879   1.0659  -1.5081
 7XD  H8   H  HNH1  0   0.407   -5.8593  -0.2202   1.0558
 7XD  H9   H  HCR6  0   0.255    7.8787   1.5216  -2.3009
 7XD  H10  H  HNH1  0   0.403   -3.8766   0.5241   0.7530
 7XD  H11  H  HCR6  0   0.257   -0.9334  -0.0639  -0.7394
 7XD  H12  H  HOH1  0   0.479    2.2273   1.9796   0.0006
 7XD  H13  H  HCH2  0   0.253   -3.4484   2.5616  -1.2004
 7XD  H14  H  HCH2  0   0.252   -2.8122   1.0442  -1.8174
 7XD  H15  H  HCR6  0   0.260    1.6889  -3.4994   1.2649
 7XD  H16  H  HCR6  0   0.272    8.7599  -2.1491   0.8712
 7XD  H17  H  HCR6  0   0.260   -2.5157   3.5735   0.8609
 7XD  H18  H  HCR6  0   0.265   -7.8432  -0.7598   1.9337
 7XD  H19  H  HCR6  0   0.256   10.5320  -0.9851  -0.4030
 7XD  H20  H  HCR6  0   0.255   -9.6709  -1.2853  -2.6089
 7XD  H21  H  HCR6  0   0.257  -10.1221  -1.5989   1.6337
 7XD  H22  H  HCR6  0   0.252  -11.0718  -1.8660  -0.6502
 7XD  H5   H  HCR6  0   0.271   -7.3935  -0.4672  -2.3265

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
 7XD  C18  N13  single    1.450  0.020  1.450
 7XD  C18  C17  single    1.504  0.020  1.504
 7XD  C27  C17  aromatic  1.392  0.020  1.392
 7XD  C27  C24  aromatic  1.387  0.020  1.387
 7XD  N13  C8   single    1.352  0.020  1.352
 7XD  C28  C31  aromatic  1.389  0.020  1.389
 7XD  C28  C19  aromatic  1.397  0.020  1.397
 7XD  C17  C14  aromatic  1.390  0.020  1.390
 7XD  C8   N11  single    1.374  0.020  1.374
 7XD  C8   O15  double    1.223  0.020  1.223
 7XD  N11  C19  single    1.394  0.020  1.394
 7XD  C24  C22  aromatic  1.388  0.020  1.388
 7XD  C31  C33  aromatic  1.387  0.020  1.387
 7XD  C19  C29  aromatic  1.399  0.020  1.399
 7XD  C14  C10  aromatic  1.394  0.020  1.394
 7XD  C33  C32  aromatic  1.389  0.020  1.389
 7XD  C22  C10  aromatic  1.395  0.020  1.395
 7XD  C29  C32  aromatic  1.384  0.020  1.384
 7XD  C10  C6   single    1.482  0.020  1.482
 7XD  C6   C21  aromatic  1.391  0.020  1.391
 7XD  C6   C5   aromatic  1.401  0.020  1.401
 7XD  O16  C5   single    1.343  0.020  1.343
 7XD  C21  C23  aromatic  1.385  0.020  1.385
 7XD  C5   C4   aromatic  1.404  0.020  1.404
 7XD  C23  C20  aromatic  1.383  0.020  1.383
 7XD  C4   C20  aromatic  1.397  0.020  1.397
 7XD  C4   C1   single    1.463  0.020  1.463
 7XD  N2   C1   aromatic  1.381  0.020  1.381
 7XD  N2   C9   aromatic  1.354  0.020  1.354
 7XD  C1   C3   aromatic  1.372  0.020  1.372
 7XD  C9   C25  aromatic  1.392  0.020  1.392
 7XD  C9   C7   aromatic  1.410  0.020  1.410
 7XD  C25  C30  aromatic  1.380  0.020  1.380
 7XD  C3   C7   aromatic  1.425  0.020  1.425
 7XD  C7   C12  aromatic  1.396  0.020  1.396
 7XD  C30  N26  aromatic  1.344  0.020  1.344
 7XD  C12  N26  aromatic  1.320  0.020  1.320
 7XD  C20  H1   single    0.930  0.020  1.080
 7XD  C21  H2   single    0.930  0.020  1.080
 7XD  C22  H3   single    0.930  0.020  1.080
 7XD  C24  H4   single    0.930  0.020  1.080
 7XD  C28  H5   single    0.930  0.020  1.080
 7XD  N2   H6   single    0.860  0.020  1.020
 7XD  C3   H7   single    0.930  0.020  1.080
 7XD  N11  H8   single    0.860  0.020  1.020
 7XD  C12  H9   single    0.930  0.020  1.080
 7XD  N13  H10  single    0.860  0.020  1.020
 7XD  C14  H11  single    0.930  0.020  1.080
 7XD  O16  H12  single    0.850  0.020  0.980
 7XD  C18  H13  single    0.970  0.020  1.090
 7XD  C18  H14  single    0.970  0.020  1.090
 7XD  C23  H15  single    0.930  0.020  1.080
 7XD  C25  H16  single    0.930  0.020  1.080
 7XD  C27  H17  single    0.930  0.020  1.080
 7XD  C29  H18  single    0.930  0.020  1.080
 7XD  C30  H19  single    0.930  0.020  1.080
 7XD  C31  H20  single    0.930  0.020  1.080
 7XD  C32  H21  single    0.930  0.020  1.080
 7XD  C33  H22  single    0.930  0.020  1.080

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
 7XD  C1   C4   C20  119.81  3.000
 7XD  C1   C4   C5   121.80  3.000
 7XD  C20  C4   C5   118.39  3.000
 7XD  O16  C5   C6   121.88  3.000
 7XD  O16  C5   C4   117.61  3.000
 7XD  C6   C5   C4   120.51  3.000
 7XD  C21  C6   C10  120.04  3.000
 7XD  C21  C6   C5   119.25  3.000
 7XD  C10  C6   C5   120.70  3.000
 7XD  C12  C7   C9   117.55  3.000
 7XD  C12  C7   C3   135.36  3.000
 7XD  C9   C7   C3   107.09  3.000
 7XD  O15  C8   N13  122.37  3.000
 7XD  O15  C8   N11  123.94  3.000
 7XD  N13  C8   N11  113.69  3.000
 7XD  C14  C10  C22  118.83  3.000
 7XD  C22  C10  C6   121.21  3.000
 7XD  C14  C10  C6   119.95  3.000
 7XD  C27  C17  C18  120.65  3.000
 7XD  C27  C17  C14  119.09  3.000
 7XD  C18  C17  C14  120.24  3.000
 7XD  H1   C20  C23  118.83  3.000
 7XD  H1   C20  C4   119.63  3.000
 7XD  C23  C20  C4   121.52  3.000
 7XD  H2   C21  C23  120.08  3.000
 7XD  H2   C21  C6   118.96  3.000
 7XD  C23  C21  C6   120.96  3.000
 7XD  H3   C22  C24  119.61  3.000
 7XD  H3   C22  C10  120.09  3.000
 7XD  C24  C22  C10  120.28  3.000
 7XD  H4   C24  C27  119.99  3.000
 7XD  H4   C24  C22  119.78  3.000
 7XD  C27  C24  C22  120.23  3.000
 7XD  H5   C28  C31  119.38  3.000
 7XD  H5   C28  C19  120.89  3.000
 7XD  C31  C28  C19  119.73  3.000
 7XD  C3   C1   N2   108.57  3.000
 7XD  C3   C1   C4   131.70  3.000
 7XD  N2   C1   C4   119.66  3.000
 7XD  H6   N2   C9   124.74  3.000
 7XD  H6   N2   C1   125.06  3.000
 7XD  C9   N2   C1   109.96  3.000
 7XD  H7   C3   C1   126.45  3.000
 7XD  H7   C3   C7   126.55  3.000
 7XD  C1   C3   C7   106.97  3.000
 7XD  C25  C9   N2   131.93  3.000
 7XD  C25  C9   C7   120.65  3.000
 7XD  N2   C9   C7   107.41  3.000
 7XD  H8   N11  C19  114.60  3.000
 7XD  H8   N11  C8   116.74  3.000
 7XD  C19  N11  C8   128.11  3.000
 7XD  H9   C12  N26  117.02  3.000
 7XD  H9   C12  C7   120.65  3.000
 7XD  N26  C12  C7   122.33  3.000
 7XD  H10  N13  C18  118.05  3.000
 7XD  H10  N13  C8   120.62  3.000
 7XD  C18  N13  C8   121.24  3.000
 7XD  H11  C14  C17  119.53  3.000
 7XD  H11  C14  C10  119.22  3.000
 7XD  C17  C14  C10  121.25  3.000
 7XD  H12  O16  C5   110.86  3.000
 7XD  H14  C18  H13  107.06  3.000
 7XD  H14  C18  N13  110.48  3.000
 7XD  H13  C18  N13  110.25  3.000
 7XD  H14  C18  C17  109.80  3.000
 7XD  H13  C18  C17  109.86  3.000
 7XD  N13  C18  C17  109.37  3.000
 7XD  C29  C19  N11  116.89  3.000
 7XD  C29  C19  C28  118.72  3.000
 7XD  N11  C19  C28  124.36  3.000
 7XD  H15  C23  C21  120.41  3.000
 7XD  H15  C23  C20  120.22  3.000
 7XD  C21  C23  C20  119.37  3.000
 7XD  H16  C25  C30  121.29  3.000
 7XD  H16  C25  C9   122.76  3.000
 7XD  C30  C25  C9   115.94  3.000
 7XD  C30  N26  C12  118.84  3.000
 7XD  H17  C27  C24  119.85  3.000
 7XD  H17  C27  C17  119.83  3.000
 7XD  C24  C27  C17  120.32  3.000
 7XD  H18  C29  C32  119.55  3.000
 7XD  H18  C29  C19  119.58  3.000
 7XD  C32  C29  C19  120.87  3.000
 7XD  H19  C30  N26  115.93  3.000
 7XD  H19  C30  C25  119.38  3.000
 7XD  N26  C30  C25  124.69  3.000
 7XD  H20  C31  C33  119.89  3.000
 7XD  H20  C31  C28  118.64  3.000
 7XD  C33  C31  C28  121.48  3.000
 7XD  H21  C32  C33  120.36  3.000
 7XD  H21  C32  C29  119.19  3.000
 7XD  C33  C32  C29  120.45  3.000
 7XD  H22  C33  C32  120.66  3.000
 7XD  H22  C33  C31  120.59  3.000
 7XD  C32  C33  C31  118.76  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
 7XD  CONST_01  C10  C6   C5   C4    180.00   0.0  0
 7XD  CONST_02  C21  C6   C5   C4      0.00   0.0  0
 7XD  CONST_03  C21  C23  C20  C4      0.00   0.0  0
 7XD  CONST_04  C9   N2   C1   C4    180.00   0.0  0
 7XD  CONST_05  C7   C3   C1   C4    180.00   0.0  0
 7XD  CONST_08  C23  C21  C6   C5      0.00   0.0  0
 7XD  CONST_09  C23  C20  C4   C5      0.00   0.0  0
 7XD  CONST_12  C17  C14  C10  C6    180.00   0.0  0
 7XD  CONST_13  C24  C22  C10  C6    180.00   0.0  0
 7XD  CONST_14  C20  C23  C21  C6      0.00   0.0  0
 7XD  CONST_15  C20  C4   C5   C6      0.00   0.0  0
 7XD  CONST_16  C1   C4   C5   C6    180.00   0.0  0
 7XD  CONST_17  C1   N2   C9   C7      0.00   0.0  0
 7XD  CONST_18  C30  C25  C9   C7      0.00   0.0  0
 7XD  CONST_19  N2   C1   C3   C7      0.00   0.0  0
 7XD  CONST_20  C30  N26  C12  C7      0.00   0.0  0
 7XD  CONST_21  C27  C17  C14  C10     0.00   0.0  0
 7XD  CONST_22  C27  C24  C22  C10     0.00   0.0  0
 7XD  CONST_23  C23  C21  C6   C10   180.00   0.0  0
 7XD  CONST_24  C22  C24  C27  C17     0.00   0.0  0
 7XD  CONST_25  C22  C10  C14  C17     0.00   0.0  0
 7XD  CONST_30  C14  C17  C27  C24     0.00   0.0  0
 7XD  CONST_31  C14  C10  C22  C24     0.00   0.0  0
 7XD  CONST_32  C32  C33  C31  C28     0.00   0.0  0
 7XD  CONST_33  C32  C29  C19  C28     0.00   0.0  0
 7XD  CONST_34  C23  C20  C4   C1    180.00   0.0  0
 7XD  CONST_35  C25  C9   N2   C1    180.00   0.0  0
 7XD  CONST_36  C9   C7   C3   C1      0.00   0.0  0
 7XD  CONST_37  C12  C7   C3   C1    180.00   0.0  0
 7XD  CONST_38  C30  C25  C9   N2    180.00   0.0  0
 7XD  CONST_39  C3   C7   C9   N2      0.00   0.0  0
 7XD  CONST_40  C12  C7   C9   N2    180.00   0.0  0
 7XD  CONST_41  C9   N2   C1   C3      0.00   0.0  0
 7XD  CONST_42  C25  C9   C7   C3    180.00   0.0  0
 7XD  CONST_43  N26  C12  C7   C3    180.00   0.0  0
 7XD  CONST_44  N26  C30  C25  C9      0.00   0.0  0
 7XD  CONST_45  N26  C12  C7   C9      0.00   0.0  0
 7XD  CONST_46  C25  C9   C7   C12     0.00   0.0  0
 7XD  CONST_47  C25  C30  N26  C12     0.00   0.0  0
 7XD  CONST_48  C33  C31  C28  C19     0.00   0.0  0
 7XD  CONST_49  C33  C32  C29  C19     0.00   0.0  0
 7XD  CONST_50  C31  C28  C19  C29     0.00   0.0  0
 7XD  CONST_51  C31  C33  C32  C29     0.00   0.0  0
 7XD  CONST_52  C18  C17  C14  C10   180.00   0.0  0
 7XD  CONST_53  O16  C5   C6   C10     0.00   0.0  0
 7XD  CONST_54  O16  C5   C4   C20   180.00   0.0  0
 7XD  CONST_55  O16  C5   C6   C21   180.00   0.0  0
 7XD  CONST_56  C18  C17  C27  C24   180.00   0.0  0
 7XD  CONST_57  O16  C5   C4   C1      0.00   0.0  0
 7XD  CONST_58  C31  C28  C19  N11   180.00   0.0  0
 7XD  CONST_59  C32  C29  C19  N11   180.00   0.0  0
 7XD  CONST_60  H15  C23  C20  C4    180.00   0.0  0
 7XD  CONST_61  H6   N2   C1   C4      0.00   0.0  0
 7XD  CONST_62  H7   C3   C1   C4      0.00   0.0  0
 7XD  CONST_63  H2   C21  C6   C5    180.00   0.0  0
 7XD  CONST_64  H1   C20  C4   C5    180.00   0.0  0
 7XD  CONST_65  H11  C14  C10  C6      0.00   0.0  0
 7XD  CONST_66  H3   C22  C10  C6      0.00   0.0  0
 7XD  CONST_67  H16  C25  C9   C7    180.00   0.0  0
 7XD  CONST_68  H4   C24  C22  C10   180.00   0.0  0
 7XD  CONST_69  H17  C27  C24  C22   180.00   0.0  0
 7XD  CONST_70  H22  C33  C31  C28   180.00   0.0  0
 7XD  CONST_71  H18  C29  C19  C28   180.00   0.0  0
 7XD  CONST_72  H9   C12  C7   C3      0.00   0.0  0
 7XD  CONST_73  H19  C30  C25  C9    180.00   0.0  0
 7XD  CONST_74  H20  C31  C28  C19   180.00   0.0  0
 7XD  CONST_75  H21  C32  C29  C19   180.00   0.0  0
 7XD  CONST_76  H5   C28  C19  C29   180.00   0.0  0
 7XD  CONST_79  H8   N11  C19  C28   180.00   0.0  0
 7XD  CONST_80  C19  N11  C8   O15     0.00   0.0  0
 7XD  CONST_81  C19  N11  C8   N13   180.00   0.0  0
 7XD  CONST_82  C18  N13  C8   O15     0.00   0.0  0
 7XD  CONST_83  C18  N13  C8   N11   180.00   0.0  0
 7XD  CONST_84  H10  N13  C8   O15   180.00   0.0  0
 7XD  Var_01    C27  C17  C18  N13   -87.63  30.0  2
 7XD  Var_02    C17  C18  N13  C8   -179.49  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
 7XD  plan-1  C4   0.020
 7XD  plan-1  C5   0.020
 7XD  plan-1  C6   0.020
 7XD  plan-1  C10  0.020
 7XD  plan-1  C20  0.020
 7XD  plan-1  C21  0.020
 7XD  plan-1  C1   0.020
 7XD  plan-1  O16  0.020
 7XD  plan-1  C23  0.020
 7XD  plan-1  H1   0.020
 7XD  plan-1  H2   0.020
 7XD  plan-1  H15  0.020
 7XD  plan-2  C28  0.020
 7XD  plan-2  N11  0.020
 7XD  plan-2  C19  0.020
 7XD  plan-2  C29  0.020
 7XD  plan-2  C31  0.020
 7XD  plan-2  C32  0.020
 7XD  plan-2  C33  0.020
 7XD  plan-2  H18  0.020
 7XD  plan-2  H20  0.020
 7XD  plan-2  H21  0.020
 7XD  plan-2  H22  0.020
 7XD  plan-2  H5   0.020
 7XD  plan-3  C6   0.020
 7XD  plan-3  C10  0.020
 7XD  plan-3  C17  0.020
 7XD  plan-3  C22  0.020
 7XD  plan-3  C24  0.020
 7XD  plan-3  C14  0.020
 7XD  plan-3  C18  0.020
 7XD  plan-3  C27  0.020
 7XD  plan-3  H3   0.020
 7XD  plan-3  H4   0.020
 7XD  plan-3  H11  0.020
 7XD  plan-3  H17  0.020
 7XD  plan-4  C4   0.020
 7XD  plan-4  C7   0.020
 7XD  plan-4  C1   0.020
 7XD  plan-4  N2   0.020
 7XD  plan-4  C3   0.020
 7XD  plan-4  C9   0.020
 7XD  plan-4  C12  0.020
 7XD  plan-4  C25  0.020
 7XD  plan-4  N26  0.020
 7XD  plan-4  C30  0.020
 7XD  plan-4  H6   0.020
 7XD  plan-4  H7   0.020
 7XD  plan-4  H9   0.020
 7XD  plan-4  H16  0.020
 7XD  plan-4  H19  0.020
 7XD  plan-5  C8   0.020
 7XD  plan-5  N11  0.020
 7XD  plan-5  N13  0.020
 7XD  plan-5  O15  0.020
 7XD  plan-5  C18  0.020
 7XD  plan-5  C19  0.020
 7XD  plan-5  H8   0.020
 7XD  plan-5  H10  0.020

