# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:21:17 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5cnn(C)c5
#
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
 5O1  5O1  ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine  ligand  59  32  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5O1
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
 5O1  C1   C  CR66  0   0.083  -2.2278   2.7422   0.5300
 5O1  N5   N  N     0  -0.477  -4.9306   2.1498   0.2758
 5O1  C6   C  CR16  0  -0.378   3.9069   0.8574  -0.8097
 5O1  C7   C  CR6   0   0.129   4.6073  -0.2337  -0.3030
 5O1  C8   C  CR16  0  -0.497   3.8787  -1.3117   0.2077
 5O1  C9   C  CR6   0   0.371   2.4918  -1.2958   0.2234
 5O1  C10  C  CH3   0  -0.438   2.3591  -3.4554   1.2082
 5O1  C11  C  CR5   0  -0.133   6.0668  -0.2706  -0.3086
 5O1  C12  C  CR15  0  -0.106   6.9198  -1.3774  -0.1197
 5O1  C13  C  CR15  0   0.011   6.9462   0.7782  -0.5111
 5O1  C15  C  CR16  0  -0.416  -3.2010   3.7344   0.7992
 5O1  C18  C  CH1   0  -0.047  -5.8170  -0.4431  -0.4500
 5O1  C19  C  CH2   0  -0.443  -5.9629  -1.5705  -1.4676
 5O1  C20  C  CH2   0  -0.438  -7.4057  -2.0610  -1.5391
 5O1  C21  C  CH2   0  -0.432  -7.9218  -2.4892  -0.1692
 5O1  C22  C  CH2   0  -0.438  -7.7725  -1.3639   0.8493
 5O1  C23  C  CH2   0  -0.430  -6.3280  -0.8790   0.9250
 5O1  N4   N  NR5   0  -0.265   8.1871   0.2742  -0.4379
 5O1  N3   N  N     0  -0.279   8.1905  -1.0333  -0.2021
 5O1  C5   C  CR16  0  -0.254   2.5212   0.8730  -0.8085
 5O1  O    O  O2    0  -0.473   1.7277  -2.2953   0.7024
 5O1  C4   C  CR6   0   0.238   1.7924  -0.1871  -0.2869
 5O1  C3   C  CR6   0   0.577  -0.4772   0.7700  -0.0192
 5O1  N    N  N     0  -0.432   0.0235   1.9642   0.3660
 5O1  C2   C  CR16  0  -0.021  -0.8303   2.9128   0.6294
 5O1  N1   N  N     0  -0.501  -1.7588   0.4852  -0.1434
 5O1  C    C  CR66  0   0.132  -2.6279   1.4645   0.1300
 5O1  C17  C  CR6   0   0.477  -4.0489   1.2140   0.0099
 5O1  C16  C  CR16  0  -0.085  -4.5078   3.3780   0.6548
 5O1  N6   N  NH1   0  -0.669  -4.4394  -0.0029  -0.4061
 5O1  H1   H  HCR6  0   0.246   4.4367   1.6989  -1.2365
 5O1  H2   H  HCR6  0   0.277   4.4114  -2.1584   0.6188
 5O1  H3   H  HCH3  0   0.263   1.5632  -4.1249   1.5241
 5O1  H4   H  HCH3  0   0.232   2.9628  -3.9557   0.4469
 5O1  H5   H  HCH3  0   0.231   2.9923  -3.2303   2.0700
 5O1  H6   H  HCR5  0   0.258   6.6498  -2.4078   0.0593
 5O1  H7   H  HCR5  0   0.292   6.7741   1.8280  -0.6869
 5O1  H8   H  HCR6  0   0.259  -2.9127   4.7294   1.1099
 5O1  H9   H  HCH1  0   0.230  -6.4198   0.4061  -0.7861
 5O1  H10  H  HCH2  0   0.239  -5.6297  -1.2261  -2.4497
 5O1  H11  H  HCH2  0   0.216  -5.3083  -2.4031  -1.1828
 5O1  H12  H  HCH2  0   0.214  -8.0389  -1.2577  -1.9307
 5O1  H13  H  HCH2  0   0.233  -7.4795  -2.8876  -2.2490
 5O1  H14  H  HCH2  0   0.229  -8.9662  -2.8017  -0.2402
 5O1  H15  H  HCH2  0   0.211  -7.3571  -3.3632   0.1729
 5O1  H16  H  HCH2  0   0.212  -8.4233  -0.5287   0.5676
 5O1  H17  H  HCH2  0   0.231  -8.1057  -1.6948   1.8356
 5O1  H18  H  HCH2  0   0.210  -5.6886  -1.6866   1.2991
 5O1  H19  H  HCH2  0   0.236  -6.2377  -0.0481   1.6283
 5O1  H20  H  HCH3  0   0.261  10.0312   0.8978   0.3177
 5O1  H21  H  HCH3  0   0.261   9.9966   0.5926  -1.4293
 5O1  H22  H  HCH3  0   0.259   9.2195   2.0371  -0.7653
 5O1  H23  H  HCR6  0   0.265   2.0025   1.7219  -1.2283
 5O1  H24  H  HNH1  0   0.401  -0.0354  -1.1329  -0.4427
 5O1  H25  H  HCR6  0   0.281  -0.4243   3.8699   0.9435
 5O1  H26  H  HCR6  0   0.252  -5.2956   4.0961   0.8514
 5O1  H27  H  HNH1  0   0.390  -3.7143  -0.7007  -0.4799
 5O1  N2   N  NH1   0  -0.748   0.3957  -0.2337  -0.2901
 5O1  C14  C  CH3   0  -0.506   9.4327   0.9874  -0.5864

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
 5O1  C23  C22  single    1.526  0.020  1.526
 5O1  C23  C18  single    1.530  0.020  1.530
 5O1  C16  N5   aromatic  1.353  0.020  1.353
 5O1  C16  C15  aromatic  1.362  0.020  1.362
 5O1  N5   C17  aromatic  1.313  0.020  1.313
 5O1  C22  C21  single    1.525  0.020  1.525
 5O1  C18  C19  single    1.526  0.020  1.526
 5O1  C18  N6   single    1.447  0.020  1.447
 5O1  C15  C1   aromatic  1.416  0.020  1.416
 5O1  C21  C20  single    1.525  0.020  1.525
 5O1  C17  N6   single    1.344  0.020  1.344
 5O1  C17  C    aromatic  1.448  0.020  1.448
 5O1  C19  C20  single    1.526  0.020  1.526
 5O1  C1   C    aromatic  1.397  0.020  1.397
 5O1  C1   C2   aromatic  1.411  0.020  1.411
 5O1  C    N1   aromatic  1.338  0.020  1.338
 5O1  C2   N    aromatic  1.303  0.020  1.303
 5O1  N1   C3   aromatic  1.319  0.020  1.319
 5O1  N    C3   aromatic  1.351  0.020  1.351
 5O1  C3   N2   single    1.357  0.020  1.357
 5O1  C5   C6   aromatic  1.386  0.020  1.386
 5O1  C5   C4   aromatic  1.388  0.020  1.388
 5O1  C6   C7   aromatic  1.392  0.020  1.392
 5O1  N2   C4   single    1.397  0.020  1.397
 5O1  C4   C9   aromatic  1.407  0.020  1.407
 5O1  C13  C11  aromatic  1.384  0.020  1.384
 5O1  C13  N4   aromatic  1.341  0.020  1.341
 5O1  C7   C11  single    1.460  0.020  1.460
 5O1  C7   C8   aromatic  1.398  0.020  1.398
 5O1  C14  N4   single    1.443  0.020  1.443
 5O1  C11  C12  aromatic  1.410  0.020  1.410
 5O1  N4   N3   aromatic  1.329  0.020  1.329
 5O1  C9   C8   aromatic  1.387  0.020  1.387
 5O1  C9   O    single    1.346  0.020  1.346
 5O1  C12  N3   aromatic  1.319  0.020  1.319
 5O1  O    C10  single    1.414  0.020  1.414
 5O1  C6   H1   single    0.930  0.020  1.080
 5O1  C8   H2   single    0.930  0.020  1.080
 5O1  C10  H3   single    0.970  0.020  1.090
 5O1  C10  H4   single    0.970  0.020  1.090
 5O1  C10  H5   single    0.970  0.020  1.090
 5O1  C12  H6   single    0.930  0.020  1.080
 5O1  C13  H7   single    0.930  0.020  1.080
 5O1  C15  H8   single    0.930  0.020  1.080
 5O1  C18  H9   single    0.970  0.020  1.090
 5O1  C19  H10  single    0.970  0.020  1.090
 5O1  C19  H11  single    0.970  0.020  1.090
 5O1  C20  H12  single    0.970  0.020  1.090
 5O1  C20  H13  single    0.970  0.020  1.090
 5O1  C21  H14  single    0.970  0.020  1.090
 5O1  C21  H15  single    0.970  0.020  1.090
 5O1  C22  H16  single    0.970  0.020  1.090
 5O1  C22  H17  single    0.970  0.020  1.090
 5O1  C23  H18  single    0.970  0.020  1.090
 5O1  C23  H19  single    0.970  0.020  1.090
 5O1  C14  H20  single    0.970  0.020  1.090
 5O1  C14  H21  single    0.970  0.020  1.090
 5O1  C14  H22  single    0.970  0.020  1.090
 5O1  C5   H23  single    0.930  0.020  1.080
 5O1  N2   H24  single    0.860  0.020  1.020
 5O1  C2   H25  single    0.930  0.020  1.080
 5O1  C16  H26  single    0.930  0.020  1.080
 5O1  N6   H27  single    0.860  0.020  1.020

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
 5O1  C    C1   C2   114.47  3.000
 5O1  C2   C1   C15  125.63  3.000
 5O1  C    C1   C15  119.90  3.000
 5O1  C16  N5   C17  119.60  3.000
 5O1  H1   C6   C5   118.76  3.000
 5O1  H1   C6   C7   120.45  3.000
 5O1  C5   C6   C7   120.77  3.000
 5O1  C11  C7   C8   120.20  3.000
 5O1  C8   C7   C6   118.37  3.000
 5O1  C11  C7   C6   121.42  3.000
 5O1  H2   C8   C9   119.82  3.000
 5O1  H2   C8   C7   119.07  3.000
 5O1  C9   C8   C7   121.10  3.000
 5O1  C4   C9   O    115.60  3.000
 5O1  O    C9   C8   124.26  3.000
 5O1  C4   C9   C8   120.14  3.000
 5O1  H5   C10  H4   108.88  3.000
 5O1  H5   C10  H3   108.78  3.000
 5O1  H4   C10  H3   108.96  3.000
 5O1  H5   C10  O    111.83  3.000
 5O1  H4   C10  O    111.90  3.000
 5O1  H3   C10  O    106.39  3.000
 5O1  C13  C11  C12  103.30  3.000
 5O1  C12  C11  C7   128.61  3.000
 5O1  C13  C11  C7   128.09  3.000
 5O1  H6   C12  N3   120.00  3.000
 5O1  H6   C12  C11  128.30  3.000
 5O1  N3   C12  C11  111.70  3.000
 5O1  H7   C13  N4   121.49  3.000
 5O1  H7   C13  C11  131.33  3.000
 5O1  N4   C13  C11  107.17  3.000
 5O1  H8   C15  C16  121.79  3.000
 5O1  H8   C15  C1   121.08  3.000
 5O1  C16  C15  C1   117.13  3.000
 5O1  H9   C18  N6   107.33  3.000
 5O1  H9   C18  C23  108.25  3.000
 5O1  N6   C18  C23  112.17  3.000
 5O1  H9   C18  C19  108.41  3.000
 5O1  N6   C18  C19  109.64  3.000
 5O1  C23  C18  C19  110.91  3.000
 5O1  H11  C19  H10  106.90  3.000
 5O1  H11  C19  C20  109.42  3.000
 5O1  H10  C19  C20  110.34  3.000
 5O1  H11  C19  C18  109.31  3.000
 5O1  H10  C19  C18  109.72  3.000
 5O1  C20  C19  C18  111.05  3.000
 5O1  H13  C20  H12  106.47  3.000
 5O1  H13  C20  C21  110.39  3.000
 5O1  H12  C20  C21  109.36  3.000
 5O1  H13  C20  C19  109.74  3.000
 5O1  H12  C20  C19  109.13  3.000
 5O1  C21  C20  C19  111.61  3.000
 5O1  H15  C21  H14  106.55  3.000
 5O1  H15  C21  C22  109.25  3.000
 5O1  H14  C21  C22  110.37  3.000
 5O1  H15  C21  C20  109.28  3.000
 5O1  H14  C21  C20  110.21  3.000
 5O1  C22  C21  C20  111.07  3.000
 5O1  H17  C22  H16  106.37  3.000
 5O1  H17  C22  C23  109.89  3.000
 5O1  H16  C22  C23  109.44  3.000
 5O1  H17  C22  C21  110.47  3.000
 5O1  H16  C22  C21  109.43  3.000
 5O1  C23  C22  C21  111.12  3.000
 5O1  H19  C23  H18  107.01  3.000
 5O1  H19  C23  C22  110.61  3.000
 5O1  H18  C23  C22  109.58  3.000
 5O1  H19  C23  C18  109.53  3.000
 5O1  H18  C23  C18  108.77  3.000
 5O1  C22  C23  C18  111.23  3.000
 5O1  N3   N4   C14  120.16  3.000
 5O1  N3   N4   C13  112.44  3.000
 5O1  C14  N4   C13  127.39  3.000
 5O1  N4   N3   C12  105.39  3.000
 5O1  H23  C5   C4   119.62  3.000
 5O1  H23  C5   C6   119.26  3.000
 5O1  C4   C5   C6   121.11  3.000
 5O1  C10  O    C9   118.87  3.000
 5O1  N2   C4   C5   123.32  3.000
 5O1  N2   C4   C9   118.13  3.000
 5O1  C5   C4   C9   118.50  3.000
 5O1  N1   C3   N    125.31  3.000
 5O1  N    C3   N2   118.17  3.000
 5O1  N1   C3   N2   116.52  3.000
 5O1  C2   N    C3   117.27  3.000
 5O1  H25  C2   N    117.06  3.000
 5O1  H25  C2   C1   119.81  3.000
 5O1  N    C2   C1   123.13  3.000
 5O1  C    N1   C3   117.01  3.000
 5O1  C17  C    N1   119.61  3.000
 5O1  N1   C    C1   122.81  3.000
 5O1  C17  C    C1   117.57  3.000
 5O1  N6   C17  C    117.87  3.000
 5O1  C    C17  N5   121.27  3.000
 5O1  N6   C17  N5   120.86  3.000
 5O1  H26  C16  C15  120.31  3.000
 5O1  H26  C16  N5   115.15  3.000
 5O1  C15  C16  N5   124.53  3.000
 5O1  H27  N6   C17  116.10  3.000
 5O1  H27  N6   C18  118.14  3.000
 5O1  C17  N6   C18  124.15  3.000
 5O1  H24  N2   C3   114.48  3.000
 5O1  H24  N2   C4   117.20  3.000
 5O1  C3   N2   C4   128.14  3.000
 5O1  H22  C14  H21  108.95  3.000
 5O1  H22  C14  H20  108.93  3.000
 5O1  H21  C14  H20  109.19  3.000
 5O1  H22  C14  N4   108.98  3.000
 5O1  H21  C14  N4   110.35  3.000
 5O1  H20  C14  N4   110.41  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
 5O1  CONST_01  N5   C16  C15  C1      0.00   0.0  0
 5O1  CONST_02  N5   C17  C    C1      0.00   0.0  0
 5O1  CONST_03  C3   N1   C    C1      0.00   0.0  0
 5O1  CONST_04  C3   N    C2   C1      0.00   0.0  0
 5O1  CONST_05  N1   C    C17  N5    180.00   0.0  0
 5O1  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 5O1  CONST_07  C13  C11  C7   C6      0.00   0.0  0
 5O1  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 5O1  CONST_10  C4   C5   C6   C7      0.00   0.0  0
 5O1  CONST_11  N4   C13  C11  C7    180.00   0.0  0
 5O1  CONST_12  N3   C12  C11  C7    180.00   0.0  0
 5O1  CONST_13  C4   C9   C8   C7      0.00   0.0  0
 5O1  CONST_14  C5   C6   C7   C8      0.00   0.0  0
 5O1  CONST_15  C13  C11  C7   C8    180.00   0.0  0
 5O1  CONST_16  C12  C11  C7   C8      0.00   0.0  0
 5O1  CONST_17  C5   C4   C9   C8      0.00   0.0  0
 5O1  CONST_18  C11  C7   C8   C9    180.00   0.0  0
 5O1  CONST_19  N3   N4   C13  C11     0.00   0.0  0
 5O1  CONST_20  C5   C6   C7   C11   180.00   0.0  0
 5O1  CONST_21  N4   N3   C12  C11     0.00   0.0  0
 5O1  CONST_22  N4   C13  C11  C12     0.00   0.0  0
 5O1  CONST_23  C13  N4   N3   C12     0.00   0.0  0
 5O1  CONST_24  N3   C12  C11  C13     0.00   0.0  0
 5O1  CONST_25  C17  N5   C16  C15     0.00   0.0  0
 5O1  CONST_26  C17  C    C1   C15     0.00   0.0  0
 5O1  CONST_27  N1   C    C1   C15   180.00   0.0  0
 5O1  CONST_28  N    C2   C1   C15   180.00   0.0  0
 5O1  CONST_29  C17  C    N1   C3    180.00   0.0  0
 5O1  CONST_30  C    C1   C2   N       0.00   0.0  0
 5O1  CONST_31  C    N1   C3   N       0.00   0.0  0
 5O1  CONST_32  C16  C15  C1   C2    180.00   0.0  0
 5O1  CONST_33  C17  C    C1   C2    180.00   0.0  0
 5O1  CONST_34  N1   C    C1   C2      0.00   0.0  0
 5O1  CONST_35  N1   C3   N    C2      0.00   0.0  0
 5O1  CONST_36  C16  N5   C17  C       0.00   0.0  0
 5O1  CONST_37  C16  C15  C1   C       0.00   0.0  0
 5O1  CONST_38  N6   C17  C    C1    180.00   0.0  0
 5O1  CONST_39  N2   C4   C5   C6    180.00   0.0  0
 5O1  CONST_40  O    C9   C8   C7    180.00   0.0  0
 5O1  CONST_41  N2   C4   C9   C8    180.00   0.0  0
 5O1  CONST_42  C14  N4   C13  C11   180.00   0.0  0
 5O1  CONST_43  C14  N4   N3   C12   180.00   0.0  0
 5O1  CONST_44  O    C9   C4   C5    180.00   0.0  0
 5O1  CONST_45  C    N1   C3   N2    180.00   0.0  0
 5O1  CONST_46  C2   N    C3   N2    180.00   0.0  0
 5O1  CONST_47  N6   C17  C    N1      0.00   0.0  0
 5O1  CONST_48  N6   C17  N5   C16   180.00   0.0  0
 5O1  CONST_49  C18  N6   C17  N5      0.00   0.0  0
 5O1  CONST_50  C    C17  N6   C18   180.00   0.0  0
 5O1  CONST_51  H26  C16  C15  C1    180.00   0.0  0
 5O1  CONST_52  H8   C15  C16  N5    180.00   0.0  0
 5O1  CONST_53  H2   C8   C7   C6    180.00   0.0  0
 5O1  CONST_54  H23  C5   C6   C7    180.00   0.0  0
 5O1  CONST_55  H7   C13  C11  C7      0.00   0.0  0
 5O1  CONST_56  H6   C12  C11  C7      0.00   0.0  0
 5O1  CONST_57  H1   C6   C7   C8    180.00   0.0  0
 5O1  CONST_58  H25  C2   C1   C15     0.00   0.0  0
 5O1  CONST_59  H27  N6   C17  N5    180.00   0.0  0
 5O1  Var_01    C21  C22  C23  C18    55.89  30.0  1
 5O1  Var_02    C21  C20  C19  C18   -55.49  30.0  1
 5O1  Var_03    C22  C21  C20  C19    55.33  30.0  1
 5O1  Var_04    C23  C22  C21  C20   -55.38  30.0  1
 5O1  Var_05    C3   N2   C4   C9    140.98  30.0  3
 5O1  Var_06    N1   C3   N2   C4    177.31  30.0  1
 5O1  Var_07    C4   C9   O    C10   178.77  30.0  1
 5O1  Var_08    H20  C14  N4   C13   120.11  30.0  2
 5O1  Var_09    H3   C10  O    C9   -179.28  30.0  3

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
 5O1  chir_01  C18  C23  C19  N6  positiv

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
 5O1  plan-1  C7   0.020
 5O1  plan-1  C11  0.020
 5O1  plan-1  C12  0.020
 5O1  plan-1  C13  0.020
 5O1  plan-1  N4   0.020
 5O1  plan-1  N3   0.020
 5O1  plan-1  H6   0.020
 5O1  plan-1  H7   0.020
 5O1  plan-1  C14  0.020
 5O1  plan-2  C6   0.020
 5O1  plan-2  C7   0.020
 5O1  plan-2  C8   0.020
 5O1  plan-2  C9   0.020
 5O1  plan-2  C11  0.020
 5O1  plan-2  C5   0.020
 5O1  plan-2  O    0.020
 5O1  plan-2  C4   0.020
 5O1  plan-2  H1   0.020
 5O1  plan-2  H2   0.020
 5O1  plan-2  H23  0.020
 5O1  plan-2  N2   0.020
 5O1  plan-3  C1   0.020
 5O1  plan-3  N5   0.020
 5O1  plan-3  C15  0.020
 5O1  plan-3  C3   0.020
 5O1  plan-3  N    0.020
 5O1  plan-3  C2   0.020
 5O1  plan-3  N1   0.020
 5O1  plan-3  C    0.020
 5O1  plan-3  C17  0.020
 5O1  plan-3  C16  0.020
 5O1  plan-3  N6   0.020
 5O1  plan-3  H8   0.020
 5O1  plan-3  H25  0.020
 5O1  plan-3  H26  0.020
 5O1  plan-3  N2   0.020
 5O1  plan-4  C18  0.020
 5O1  plan-4  C17  0.020
 5O1  plan-4  N6   0.020
 5O1  plan-4  H27  0.020

