# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:56:36 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cc(c3cccc(OC[C@H]4CCCCO4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6
#
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
 60O  60O  7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine  ligand  66  33  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_60O
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
 60O  C1   C  CH2   0  -0.188   5.0132   0.3575   0.8878
 60O  C3   C  CR6   0   0.414   2.9023  -0.7406   0.9216
 60O  O2   O  O2    0  -0.477   3.6807   0.2388   0.4251
 60O  C12  C  CR56  0  -0.124  -1.4515  -2.9175  -0.0895
 60O  C13  C  CR56  0   0.511  -2.7157  -2.4201  -0.4288
 60O  C15  C  CR16  0   0.040  -3.4617  -4.4166  -1.0053
 60O  C17  C  CR6   0   0.401  -1.2722  -4.2984  -0.3241
 60O  C19  C  C     0  -0.098  -3.8268  -0.1938  -0.4965
 60O  C20  C  C     0  -0.434  -3.7088   0.8511  -1.6188
 60O  C21  C  C     0  -0.250  -4.5318   1.8021  -0.7273
 60O  C22  C  C     0  -0.436  -4.1402   0.9420   0.4889
 60O  C23  C  CH2   0  -0.278  -4.1619   3.2667  -0.7058
 60O  C25  C  C     0  -0.275  -6.2794   4.1576   0.2707
 60O  C26  C  C     0  -0.501  -6.0956   5.5450   0.9028
 60O  C27  C  C     0  -0.264  -4.6186   5.3957   0.5097
 60O  C28  C  CH1   0   0.024   5.6557   1.5388   0.1989
 60O  C30  C  CH2   0  -0.181   6.2548   2.3219  -1.9371
 60O  C4   C  CR16  0  -0.396   3.3155  -1.6629   1.8801
 60O  C5   C  CR16  0  -0.220   2.4161  -2.6257   2.3233
 60O  C6   C  CR16  0  -0.375   1.1246  -2.6851   1.8307
 60O  C7   C  CR6   0   0.046   0.7093  -1.7714   0.8551
 60O  C8   C  CR16  0  -0.424   1.6059  -0.8076   0.4084
 60O  C9   C  CR5   0  -0.015  -0.6621  -1.7984   0.3376
 60O  C10  C  CR15  0  -0.052  -1.4771  -0.7058   0.2200
 60O  N11  N  NR5   0  -0.531  -2.7176  -1.0758  -0.2320
 60O  N14  N  N     0  -0.464  -3.7460  -3.1369  -0.8829
 60O  N16  N  N     0  -0.477  -2.3035  -5.0254  -0.7651
 60O  N24  N  N     0  -0.408  -4.8304   3.9526   0.3688
 60O  O29  O  O2    0  -0.491   5.7073   1.2591  -1.1835
 60O  C31  C  CH2   0  -0.455   7.6766   2.6433  -1.5108
 60O  C32  C  CH2   0  -0.448   7.7243   2.9329  -0.0151
 60O  C33  C  CH2   0  -0.456   7.0458   1.8097   0.7633
 60O  H1   H  HCH2  0   0.232   5.0356   0.5215   1.9709
 60O  H2   H  HCH2  0   0.228   5.5817  -0.5562   0.6755
 60O  H3   H  HCR6  0   0.245  -4.2642  -5.0582  -1.3552
 60O  H4   H  H     0   0.274  -4.7014  -0.8245  -0.6482
 60O  H5   H  H     0   0.235  -2.6797   1.2036  -1.7292
 60O  H6   H  H     0   0.248  -4.0974   0.5817  -2.6002
 60O  H7   H  H     0   0.248  -5.5983   1.6858  -0.9423
 60O  H8   H  H     0   0.249  -4.8871   0.7501   1.2583
 60O  H9   H  H     0   0.235  -3.2395   1.3348   0.9671
 60O  H10  H  HCH2  0   0.220  -3.0810   3.3661  -0.5586
 60O  H11  H  HCH2  0   0.194  -4.3917   3.7185  -1.6879
 60O  H13  H  H     0   0.199  -6.6341   4.2270  -0.7677
 60O  H14  H  H     0   0.240  -6.6487   6.3710   0.4612
 60O  H15  H  H     0   0.237  -6.2497   5.5436   1.9810
 60O  H16  H  H     0   0.199  -4.3982   5.8943  -0.4446
 60O  H17  H  H     0   0.222  -3.8562   5.6869   1.2366
 60O  H18  H  HCH1  0   0.208   5.0323   2.4316   0.3747
 60O  H19  H  HCH2  0   0.234   6.2183   2.0145  -2.9836
 60O  H20  H  HCH2  0   0.195   5.6266   3.2197  -1.8373
 60O  H21  H  HCR6  0   0.280   4.3157  -1.6475   2.2899
 60O  H22  H  HCR6  0   0.262   2.7345  -3.3337   3.0775
 60O  H23  H  HCR6  0   0.261   0.4305  -3.4157   2.2263
 60O  H24  H  HCR6  0   0.254   1.3075  -0.1012  -0.3572
 60O  H25  H  HCR5  0   0.295  -1.2577   0.3213   0.4656
 60O  H26  H  HNH2  0   0.398  -0.0240  -5.8954  -0.4144
 60O  H27  H  HNH2  0   0.411   0.7375  -4.4331   0.0712
 60O  H29  H  HCH2  0   0.223   8.3290   1.7969  -1.7469
 60O  H30  H  HCH2  0   0.235   8.0406   3.4970  -2.0871
 60O  H31  H  HCH2  0   0.239   8.7553   3.0574   0.3212
 60O  H32  H  HCH2  0   0.220   7.2125   3.8782   0.1923
 60O  H33  H  HCH2  0   0.240   6.9651   2.0710   1.8209
 60O  H34  H  HCH2  0   0.224   7.6490   0.8976   0.7018
 60O  N18  N  NH2   0  -0.825  -0.1096  -4.9355  -0.1267
 60O  H12  H  H     0   0.224  -6.8959   3.4264   0.7989

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
 60O  C32  C31  single    1.524  0.020  1.524
 60O  C32  C33  single    1.526  0.020  1.526
 60O  C31  C30  single    1.519  0.020  1.519
 60O  C33  C28  single    1.525  0.020  1.525
 60O  C30  O29  single    1.413  0.020  1.413
 60O  C28  O29  single    1.411  0.020  1.411
 60O  C28  C1   single    1.511  0.020  1.511
 60O  C1   O2   single    1.416  0.020  1.416
 60O  C4   C5   aromatic  1.390  0.020  1.390
 60O  C4   C3   aromatic  1.393  0.020  1.393
 60O  O2   C3   single    1.346  0.020  1.346
 60O  C5   C6   aromatic  1.384  0.020  1.384
 60O  C3   C8   aromatic  1.396  0.020  1.396
 60O  N18  C17  single    1.340  0.020  1.340
 60O  C6   C7   aromatic  1.400  0.020  1.400
 60O  C8   C7   aromatic  1.390  0.020  1.390
 60O  C7   C9   single    1.466  0.020  1.466
 60O  C17  N16  aromatic  1.337  0.020  1.337
 60O  C17  C12  aromatic  1.412  0.020  1.412
 60O  N16  C15  aromatic  1.330  0.020  1.330
 60O  C12  C9   aromatic  1.435  0.020  1.435
 60O  C12  C13  aromatic  1.400  0.020  1.400
 60O  C9   C10  aromatic  1.368  0.020  1.368
 60O  C15  N14  aromatic  1.317  0.020  1.317
 60O  C10  N11  aromatic  1.371  0.020  1.371
 60O  C13  N14  aromatic  1.335  0.020  1.335
 60O  C13  N11  aromatic  1.359  0.020  1.359
 60O  N11  C19  single    1.442  0.020  1.442
 60O  C19  C20  single    1.538  0.020  1.538
 60O  C19  C22  single    1.536  0.020  1.536
 60O  C20  C21  single    1.542  0.020  1.542
 60O  C22  C21  single    1.540  0.020  1.540
 60O  C21  C23  single    1.511  0.020  1.511
 60O  C23  N24  single    1.439  0.020  1.439
 60O  N24  C27  single    1.465  0.020  1.465
 60O  N24  C25  single    1.467  0.020  1.467
 60O  C27  C26  single    1.536  0.020  1.536
 60O  C25  C26  single    1.536  0.020  1.536
 60O  C1   H1   single    0.970  0.020  1.090
 60O  C1   H2   single    0.970  0.020  1.090
 60O  C15  H3   single    0.930  0.020  1.080
 60O  C19  H4   single    0.970  0.020  1.090
 60O  C20  H5   single    0.970  0.020  1.090
 60O  C20  H6   single    0.970  0.020  1.090
 60O  C21  H7   single    0.970  0.020  1.090
 60O  C22  H8   single    0.970  0.020  1.090
 60O  C22  H9   single    0.970  0.020  1.090
 60O  C23  H10  single    0.970  0.020  1.090
 60O  C23  H11  single    0.970  0.020  1.090
 60O  C25  H12  single    0.970  0.020  1.090
 60O  C25  H13  single    0.970  0.020  1.090
 60O  C26  H14  single    0.970  0.020  1.090
 60O  C26  H15  single    0.970  0.020  1.090
 60O  C27  H16  single    0.970  0.020  1.090
 60O  C27  H17  single    0.970  0.020  1.090
 60O  C28  H18  single    0.970  0.020  1.090
 60O  C30  H19  single    0.970  0.020  1.090
 60O  C30  H20  single    0.970  0.020  1.090
 60O  C4   H21  single    0.930  0.020  1.080
 60O  C5   H22  single    0.930  0.020  1.080
 60O  C6   H23  single    0.930  0.020  1.080
 60O  C8   H24  single    0.930  0.020  1.080
 60O  C10  H25  single    0.930  0.020  1.080
 60O  N18  H26  single    0.860  0.020  1.020
 60O  N18  H27  single    0.860  0.020  1.020
 60O  C31  H29  single    0.970  0.020  1.090
 60O  C31  H30  single    0.970  0.020  1.090
 60O  C32  H31  single    0.970  0.020  1.090
 60O  C32  H32  single    0.970  0.020  1.090
 60O  C33  H33  single    0.970  0.020  1.090
 60O  C33  H34  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
 60O  H2   C1   H1   107.78  3.000
 60O  H2   C1   C28  110.04  3.000
 60O  H1   C1   C28  108.96  3.000
 60O  H2   C1   O2   110.78  3.000
 60O  H1   C1   O2   110.79  3.000
 60O  C28  C1   O2   108.47  3.000
 60O  C8   C3   C4   119.78  3.000
 60O  C8   C3   O2   115.88  3.000
 60O  C4   C3   O2   124.33  3.000
 60O  C3   O2   C1   119.01  3.000
 60O  C9   C12  C17  137.94  3.000
 60O  C9   C12  C13  106.97  3.000
 60O  C17  C12  C13  114.94  3.000
 60O  N14  C13  N11  125.42  3.000
 60O  N11  C13  C12  108.52  3.000
 60O  N14  C13  C12  126.06  3.000
 60O  H3   C15  N16  115.56  3.000
 60O  H3   C15  N14  116.41  3.000
 60O  N16  C15  N14  128.03  3.000
 60O  N18  C17  N16  117.34  3.000
 60O  N16  C17  C12  119.26  3.000
 60O  N18  C17  C12  123.40  3.000
 60O  H4   C19  N11  106.81  3.000
 60O  H4   C19  C22  110.72  3.000
 60O  N11  C19  C22  119.45  3.000
 60O  H4   C19  C20  110.70  3.000
 60O  C22  C19  C20   88.94  3.000
 60O  N11  C19  C20  119.38  3.000
 60O  H6   C20  H5   108.93  3.000
 60O  H6   C20  C21  118.89  3.000
 60O  H5   C20  C21  111.22  3.000
 60O  H6   C20  C19  117.52  3.000
 60O  H5   C20  C19  111.41  3.000
 60O  C21  C20  C19   87.49  3.000
 60O  H7   C21  C23  110.16  3.000
 60O  H7   C21  C22  110.10  3.000
 60O  C23  C21  C22  117.89  3.000
 60O  H7   C21  C20  109.95  3.000
 60O  C23  C21  C20  118.40  3.000
 60O  C22  C21  C20   88.65  3.000
 60O  H9   C22  H8   108.63  3.000
 60O  H9   C22  C21  110.76  3.000
 60O  H8   C22  C21  118.80  3.000
 60O  H9   C22  C19  112.23  3.000
 60O  H8   C22  C19  117.56  3.000
 60O  C21  C22  C19   87.60  3.000
 60O  H11  C23  H10  106.71  3.000
 60O  H11  C23  N24  111.84  3.000
 60O  H10  C23  N24  108.35  3.000
 60O  H11  C23  C21  109.43  3.000
 60O  H10  C23  C21  109.36  3.000
 60O  N24  C23  C21  111.03  3.000
 60O  H13  C25  H12  108.47  3.000
 60O  H13  C25  N24  113.00  3.000
 60O  H12  C25  N24  115.57  3.000
 60O  H13  C25  C26  111.74  3.000
 60O  H12  C25  C26  118.24  3.000
 60O  N24  C25  C26   88.88  3.000
 60O  H15  C26  H14  109.32  3.000
 60O  H15  C26  C27  112.91  3.000
 60O  H14  C26  C27  117.32  3.000
 60O  H15  C26  C25  112.91  3.000
 60O  H14  C26  C25  117.27  3.000
 60O  C27  C26  C25   85.52  3.000
 60O  H17  C27  H16  108.47  3.000
 60O  H17  C27  N24  115.29  3.000
 60O  H16  C27  N24  113.10  3.000
 60O  H17  C27  C26  118.34  3.000
 60O  H16  C27  C26  111.78  3.000
 60O  N24  C27  C26   88.93  3.000
 60O  H18  C28  C33  108.21  3.000
 60O  H18  C28  O29  109.70  3.000
 60O  C33  C28  O29  111.37  3.000
 60O  H18  C28  C1   108.66  3.000
 60O  O29  C28  C1   107.89  3.000
 60O  C33  C28  C1   110.97  3.000
 60O  H20  C30  H19  107.31  3.000
 60O  H20  C30  C31  109.66  3.000
 60O  H19  C30  C31  111.10  3.000
 60O  H20  C30  O29  110.13  3.000
 60O  H19  C30  O29  106.65  3.000
 60O  C31  C30  O29  111.85  3.000
 60O  H21  C4   C5   119.19  3.000
 60O  H21  C4   C3   121.73  3.000
 60O  C5   C4   C3   119.08  3.000
 60O  H22  C5   C6   119.64  3.000
 60O  H22  C5   C4   119.01  3.000
 60O  C6   C5   C4   121.35  3.000
 60O  H23  C6   C7   120.33  3.000
 60O  H23  C6   C5   119.83  3.000
 60O  C7   C6   C5   119.81  3.000
 60O  C9   C7   C8   120.18  3.000
 60O  C9   C7   C6   120.77  3.000
 60O  C8   C7   C6   119.02  3.000
 60O  H24  C8   C7   120.09  3.000
 60O  H24  C8   C3   118.96  3.000
 60O  C7   C8   C3   120.95  3.000
 60O  C10  C9   C7   124.95  3.000
 60O  C10  C9   C12  105.64  3.000
 60O  C7   C9   C12  129.36  3.000
 60O  H25  C10  N11  121.07  3.000
 60O  H25  C10  C9   128.30  3.000
 60O  N11  C10  C9   110.60  3.000
 60O  C10  N11  C19  126.26  3.000
 60O  C19  N11  C13  125.44  3.000
 60O  C10  N11  C13  108.27  3.000
 60O  C15  N14  C13  112.76  3.000
 60O  C17  N16  C15  118.84  3.000
 60O  C27  N24  C25   90.66  3.000
 60O  C25  N24  C23  118.39  3.000
 60O  C27  N24  C23  118.29  3.000
 60O  C30  O29  C28  112.80  3.000
 60O  H30  C31  H29  106.98  3.000
 60O  H30  C31  C32  111.02  3.000
 60O  H29  C31  C32  109.88  3.000
 60O  H30  C31  C30  109.22  3.000
 60O  H29  C31  C30  109.50  3.000
 60O  C32  C31  C30  110.18  3.000
 60O  H32  C32  H31  106.55  3.000
 60O  H32  C32  C33  109.34  3.000
 60O  H31  C32  C33  110.29  3.000
 60O  H32  C32  C31  109.59  3.000
 60O  H31  C32  C31  110.70  3.000
 60O  C33  C32  C31  110.29  3.000
 60O  H34  C33  H33  107.11  3.000
 60O  H34  C33  C32  109.85  3.000
 60O  H33  C33  C32  110.53  3.000
 60O  H34  C33  C28  109.47  3.000
 60O  H33  C33  C28  109.48  3.000
 60O  C32  C33  C28  110.33  3.000
 60O  H27  N18  H26  117.51  3.000
 60O  H27  N18  C17  121.51  3.000
 60O  H26  N18  C17  119.04  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
 60O  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 60O  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 60O  CONST_03  C9   C7   C8   C3    180.00   0.0  0
 60O  CONST_04  C15  N16  C17  C12     0.00   0.0  0
 60O  CONST_07  N11  C10  C9   C12     0.00   0.0  0
 60O  CONST_08  C15  N14  C13  C12     0.00   0.0  0
 60O  CONST_09  C10  N11  C13  C12     0.00   0.0  0
 60O  CONST_10  N16  C17  C12  C13     0.00   0.0  0
 60O  CONST_11  C7   C9   C12  C13   180.00   0.0  0
 60O  CONST_12  C10  C9   C12  C13     0.00   0.0  0
 60O  CONST_13  N16  C15  N14  C13     0.00   0.0  0
 60O  CONST_14  C9   C10  N11  C13     0.00   0.0  0
 60O  CONST_15  N11  C13  N14  C15   180.00   0.0  0
 60O  CONST_16  N14  C15  N16  C17     0.00   0.0  0
 60O  CONST_17  C7   C9   C12  C17     0.00   0.0  0
 60O  CONST_18  C10  C9   C12  C17   180.00   0.0  0
 60O  CONST_19  N14  C13  C12  C17     0.00   0.0  0
 60O  CONST_20  N11  C13  C12  C17   180.00   0.0  0
 60O  CONST_21  C7   C6   C5   C4      0.00   0.0  0
 60O  CONST_22  C7   C8   C3   C4      0.00   0.0  0
 60O  CONST_23  C8   C3   C4   C5      0.00   0.0  0
 60O  CONST_24  C8   C7   C6   C5      0.00   0.0  0
 60O  CONST_25  C9   C7   C6   C5    180.00   0.0  0
 60O  CONST_27  N11  C10  C9   C7    180.00   0.0  0
 60O  CONST_29  N16  C17  C12  C9    180.00   0.0  0
 60O  CONST_30  N14  C13  C12  C9    180.00   0.0  0
 60O  CONST_31  N11  C13  C12  C9      0.00   0.0  0
 60O  CONST_32  N14  C13  N11  C10   180.00   0.0  0
 60O  CONST_33  C19  N11  C13  C12   180.00   0.0  0
 60O  CONST_34  C9   C10  N11  C19   180.00   0.0  0
 60O  CONST_35  N14  C13  N11  C19     0.00   0.0  0
 60O  CONST_36  C5   C4   C3   O2    180.00   0.0  0
 60O  CONST_37  C7   C8   C3   O2    180.00   0.0  0
 60O  CONST_38  N18  C17  C12  C13   180.00   0.0  0
 60O  CONST_39  N18  C17  N16  C15   180.00   0.0  0
 60O  CONST_40  N18  C17  C12  C9      0.00   0.0  0
 60O  CONST_41  H22  C5   C4   C3    180.00   0.0  0
 60O  CONST_42  H25  C10  C9   C12   180.00   0.0  0
 60O  CONST_43  H3   C15  N14  C13   180.00   0.0  0
 60O  CONST_44  H23  C6   C5   C4    180.00   0.0  0
 60O  CONST_45  H24  C8   C3   C4    180.00   0.0  0
 60O  CONST_46  H21  C4   C5   C6    180.00   0.0  0
 60O  CONST_47  H26  N18  C17  C12   180.00   0.0  0
 60O  CONST_48  H27  N18  C17  C12     0.00   0.0  0
 60O  Var_01    C26  C27  N24  C25    18.80  30.0  1
 60O  Var_02    C31  C32  C33  C28   -51.62  30.0  1
 60O  Var_03    C31  C30  O29  C28    60.08  30.0  1
 60O  Var_04    C33  C32  C31  C30    51.46  30.0  1
 60O  Var_05    C32  C31  C30  O29   -55.25  30.0  1
 60O  Var_06    C4   C3   O2   C1      0.25  30.0  2
 60O  Var_07    C28  C1   O2   C3   -178.98  30.0  1

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
 60O  chir_01  C19  N11  C20  C22  positiv
 60O  chir_02  C21  C23  C22  C20  positiv
 60O  chir_03  C28  C33  O29  C1   negativ

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
 60O  plan-1  C3   0.020
 60O  plan-1  O2   0.020
 60O  plan-1  C4   0.020
 60O  plan-1  C5   0.020
 60O  plan-1  C6   0.020
 60O  plan-1  C7   0.020
 60O  plan-1  C8   0.020
 60O  plan-1  C9   0.020
 60O  plan-1  H21  0.020
 60O  plan-1  H22  0.020
 60O  plan-1  H23  0.020
 60O  plan-1  H24  0.020
 60O  plan-2  C17  0.020
 60O  plan-2  H26  0.020
 60O  plan-2  H27  0.020
 60O  plan-2  N18  0.020
 60O  plan-3  C12  0.020
 60O  plan-3  C13  0.020
 60O  plan-3  C15  0.020
 60O  plan-3  C17  0.020
 60O  plan-3  C19  0.020
 60O  plan-3  C7   0.020
 60O  plan-3  C9   0.020
 60O  plan-3  C10  0.020
 60O  plan-3  N11  0.020
 60O  plan-3  N14  0.020
 60O  plan-3  N16  0.020
 60O  plan-3  H3   0.020
 60O  plan-3  H25  0.020
 60O  plan-3  N18  0.020

