# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 05:39:31 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)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
 66A  66A  7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  62  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_66A
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
 66A  C10  C  CR6   0   0.038  -0.9272  -1.6337  -0.8611
 66A  C11  C  CR16  0  -0.417  -1.8704  -0.7456  -0.3578
 66A  C12  C  CR6   0   0.412  -3.1348  -0.6368  -0.9385
 66A  C13  C  CR16  0  -0.396  -3.4662  -1.4366  -2.0292
 66A  C14  C  CR16  0  -0.220  -2.5203  -2.3253  -2.5280
 66A  C15  C  CR16  0  -0.369  -1.2615  -2.4290  -1.9631
 66A  C19  C  CR16  0  -0.296  -6.0085   2.7557  -0.4318
 66A  C20  C  CR16  0  -0.242  -6.6358   3.7044   0.3651
 66A  C21  C  CR16  0  -0.261  -7.2460   3.3201   1.5516
 66A  C22  C  CR16  0  -0.243  -7.2291   1.9851   1.9367
 66A  C27  C  C     0  -0.251   4.3191   1.7987   0.8619
 66A  C31  C  C     0  -0.263   5.0415   4.9612  -1.1233
 66A  C32  C  C     0  -0.502   6.5707   5.0534  -1.0181
 66A  C33  C  C     0  -0.275   6.4521   3.8843  -0.0293
 66A  C29  C  CH2   0  -0.278   4.0857   3.2094   0.3723
 66A  C26  C  C     0  -0.442   3.2016   1.1297   1.6883
 66A  C28  C  C     0  -0.429   4.1953   0.6595  -0.1679
 66A  C25  C  C     0  -0.101   3.4947  -0.1695   0.9217
 66A  N30  N  N     0  -0.409   5.1101   3.6119  -0.5556
 66A  C06  C  CR6   0   0.400   0.9760  -4.2488   0.2463
 66A  N05  N  N     0  -0.476   1.9666  -5.0098   0.7206
 66A  C04  C  CR16  0   0.040   3.0922  -4.4224   1.1187
 66A  C07  C  CR56  0  -0.122   1.1633  -2.8531   0.1493
 66A  C02  C  CR56  0   0.510   2.3877  -2.3846   0.6417
 66A  N03  N  N     0  -0.464   3.3780  -3.1373   1.1260
 66A  N01  N  NR5   0  -0.529   2.3951  -1.0287   0.5585
 66A  C08  C  CR5   0  -0.015   0.4073  -1.7040  -0.2567
 66A  C09  C  CR15  0  -0.050   1.2018  -0.6250   0.0163
 66A  O16  O  O2    0  -0.470  -3.9665   0.2577  -0.3691
 66A  C17  C  CH2   0  -0.270  -5.2807   0.3977  -0.8946
 66A  C18  C  CR6   0   0.100  -5.9881   1.4169  -0.0540
 66A  C23  C  CR16  0  -0.289  -6.6023   1.0399   1.1371
 66A  H1   H  HCR6  0   0.255  -1.6349  -0.1383   0.5080
 66A  H2   H  HCR6  0   0.282  -4.4389  -1.3842  -2.4983
 66A  H3   H  HCR6  0   0.262  -2.7758  -2.9376  -3.3831
 66A  H4   H  HCR6  0   0.261  -0.5304  -3.1016  -2.3934
 66A  H5   H  HCR6  0   0.255  -5.5366   3.0590  -1.3589
 66A  H6   H  HCR6  0   0.258  -6.6485   4.7423   0.0590
 66A  H7   H  HCR6  0   0.259  -7.7370   4.0577   2.1732
 66A  H8   H  HCR6  0   0.259  -7.7060   1.6801   2.8590
 66A  H9   H  H     0   0.248   5.2726   1.7337   1.3947
 66A  H11  H  H     0   0.222   4.5854   5.0284  -2.1141
 66A  H12  H  H     0   0.238   7.0775   4.7780  -1.9421
 66A  H13  H  H     0   0.240   6.9889   5.9838  -0.6405
 66A  H14  H  H     0   0.224   7.1675   3.0630  -0.1118
 66A  H15  H  H     0   0.199   6.4403   4.2326   1.0135
 66A  H16  H  HNH2  0   0.409  -0.9843  -4.3442  -0.3460
 66A  H17  H  HNH2  0   0.398  -0.2669  -5.8437   0.0849
 66A  H18  H  HCH2  0   0.220   3.1178   3.2536  -0.1395
 66A  H19  H  HCH2  0   0.194   4.0215   3.8974   1.2348
 66A  H20  H  H     0   0.251   3.2996   1.1018   2.7729
 66A  H21  H  H     0   0.237   2.2228   1.5452   1.4354
 66A  H22  H  H     0   0.233   3.5093   0.9333  -0.9738
 66A  H23  H  H     0   0.246   5.1034   0.2463  -0.6047
 66A  H24  H  H     0   0.275   4.2120  -0.7849   1.4624
 66A  H26  H  HCR6  0   0.245   3.8631  -5.0905   1.4893
 66A  H27  H  HCR5  0   0.294   0.9975   0.4186  -0.1657
 66A  H28  H  HCH2  0   0.243  -5.2404   0.7205  -1.9401
 66A  H29  H  HCH2  0   0.242  -5.8088  -0.5612  -0.8607
 66A  H30  H  HCR6  0   0.254  -6.5965  -0.0009   1.4389
 66A  N24  N  NH2   0  -0.825  -0.1549  -4.8664  -0.1253
 66A  H10  H  H     0   0.199   4.5437   5.6837  -0.4619

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
 66A  C14  C13  aromatic  1.390  0.020  1.390
 66A  C14  C15  aromatic  1.384  0.020  1.384
 66A  C13  C12  aromatic  1.393  0.020  1.393
 66A  C17  C18  single    1.499  0.020  1.499
 66A  C17  O16  single    1.422  0.020  1.422
 66A  C23  C18  aromatic  1.392  0.020  1.392
 66A  C23  C22  aromatic  1.388  0.020  1.388
 66A  C15  C10  aromatic  1.400  0.020  1.400
 66A  C18  C19  aromatic  1.391  0.020  1.391
 66A  C22  C21  aromatic  1.390  0.020  1.390
 66A  C12  O16  single    1.348  0.020  1.348
 66A  C12  C11  aromatic  1.396  0.020  1.396
 66A  C19  C20  aromatic  1.389  0.020  1.389
 66A  C21  C20  aromatic  1.388  0.020  1.388
 66A  C10  C11  aromatic  1.390  0.020  1.390
 66A  C10  C08  single    1.467  0.020  1.467
 66A  N24  C06  single    1.341  0.020  1.341
 66A  C08  C07  aromatic  1.434  0.020  1.434
 66A  C08  C09  aromatic  1.367  0.020  1.367
 66A  C06  C07  aromatic  1.412  0.020  1.412
 66A  C06  N05  aromatic  1.336  0.020  1.336
 66A  C07  C02  aromatic  1.400  0.020  1.400
 66A  N05  C04  aromatic  1.331  0.020  1.331
 66A  C09  N01  aromatic  1.372  0.020  1.372
 66A  C32  C31  single    1.536  0.020  1.536
 66A  C32  C33  single    1.536  0.020  1.536
 66A  C31  N30  single    1.465  0.020  1.465
 66A  C02  N01  aromatic  1.358  0.020  1.358
 66A  C02  N03  aromatic  1.335  0.020  1.335
 66A  N01  C25  single    1.442  0.020  1.442
 66A  C04  N03  aromatic  1.317  0.020  1.317
 66A  C28  C25  single    1.538  0.020  1.538
 66A  C28  C27  single    1.541  0.020  1.541
 66A  C33  N30  single    1.467  0.020  1.467
 66A  N30  C29  single    1.440  0.020  1.440
 66A  C25  C26  single    1.537  0.020  1.537
 66A  C29  C27  single    1.511  0.020  1.511
 66A  C27  C26  single    1.543  0.020  1.543
 66A  C11  H1   single    0.930  0.020  1.080
 66A  C13  H2   single    0.930  0.020  1.080
 66A  C14  H3   single    0.930  0.020  1.080
 66A  C15  H4   single    0.930  0.020  1.080
 66A  C19  H5   single    0.930  0.020  1.080
 66A  C20  H6   single    0.930  0.020  1.080
 66A  C21  H7   single    0.930  0.020  1.080
 66A  C22  H8   single    0.930  0.020  1.080
 66A  C27  H9   single    0.970  0.020  1.090
 66A  C31  H10  single    0.970  0.020  1.090
 66A  C31  H11  single    0.970  0.020  1.090
 66A  C32  H12  single    0.970  0.020  1.090
 66A  C32  H13  single    0.970  0.020  1.090
 66A  C33  H14  single    0.970  0.020  1.090
 66A  C33  H15  single    0.970  0.020  1.090
 66A  N24  H16  single    0.860  0.020  1.020
 66A  N24  H17  single    0.860  0.020  1.020
 66A  C29  H18  single    0.970  0.020  1.090
 66A  C29  H19  single    0.970  0.020  1.090
 66A  C26  H20  single    0.970  0.020  1.090
 66A  C26  H21  single    0.970  0.020  1.090
 66A  C28  H22  single    0.970  0.020  1.090
 66A  C28  H23  single    0.970  0.020  1.090
 66A  C25  H24  single    0.970  0.020  1.090
 66A  C04  H26  single    0.930  0.020  1.080
 66A  C09  H27  single    0.930  0.020  1.080
 66A  C17  H28  single    0.970  0.020  1.090
 66A  C17  H29  single    0.970  0.020  1.090
 66A  C23  H30  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
 66A  C08  C10  C15  120.97  3.000
 66A  C08  C10  C11  119.92  3.000
 66A  C15  C10  C11  119.09  3.000
 66A  H1   C11  C12  119.06  3.000
 66A  H1   C11  C10  120.01  3.000
 66A  C12  C11  C10  120.93  3.000
 66A  O16  C12  C13  124.42  3.000
 66A  O16  C12  C11  115.79  3.000
 66A  C13  C12  C11  119.78  3.000
 66A  H2   C13  C14  119.17  3.000
 66A  H2   C13  C12  121.74  3.000
 66A  C14  C13  C12  119.09  3.000
 66A  H3   C14  C15  119.66  3.000
 66A  H3   C14  C13  118.98  3.000
 66A  C15  C14  C13  121.36  3.000
 66A  H4   C15  C14  119.91  3.000
 66A  H4   C15  C10  120.31  3.000
 66A  C14  C15  C10  119.75  3.000
 66A  H5   C19  C18  119.69  3.000
 66A  H5   C19  C20  119.76  3.000
 66A  C18  C19  C20  120.54  3.000
 66A  H6   C20  C21  120.13  3.000
 66A  H6   C20  C19  119.88  3.000
 66A  C21  C20  C19  119.99  3.000
 66A  H7   C21  C22  120.07  3.000
 66A  H7   C21  C20  120.10  3.000
 66A  C22  C21  C20  119.83  3.000
 66A  H8   C22  C23  119.88  3.000
 66A  H8   C22  C21  120.11  3.000
 66A  C23  C22  C21  120.01  3.000
 66A  H9   C27  C28  110.58  3.000
 66A  H9   C27  C26  110.16  3.000
 66A  C28  C27  C26   88.81  3.000
 66A  H9   C27  C29  110.36  3.000
 66A  C26  C27  C29  117.81  3.000
 66A  C28  C27  C29  117.46  3.000
 66A  H11  C31  H10  108.44  3.000
 66A  H11  C31  N30  115.30  3.000
 66A  H10  C31  N30  113.17  3.000
 66A  H11  C31  C32  118.29  3.000
 66A  H10  C31  C32  111.74  3.000
 66A  N30  C31  C32   88.97  3.000
 66A  H13  C32  H12  109.38  3.000
 66A  H13  C32  C33  117.22  3.000
 66A  H12  C32  C33  112.93  3.000
 66A  H13  C32  C31  117.26  3.000
 66A  H12  C32  C31  112.95  3.000
 66A  C33  C32  C31   85.49  3.000
 66A  H15  C33  H14  108.47  3.000
 66A  H15  C33  N30  112.91  3.000
 66A  H14  C33  N30  115.62  3.000
 66A  H15  C33  C32  111.73  3.000
 66A  H14  C33  C32  118.24  3.000
 66A  N30  C33  C32   88.91  3.000
 66A  H19  C29  H18  106.75  3.000
 66A  H19  C29  N30  111.74  3.000
 66A  H18  C29  N30  108.44  3.000
 66A  H19  C29  C27  109.70  3.000
 66A  H18  C29  C27  108.99  3.000
 66A  N30  C29  C27  111.09  3.000
 66A  H21  C26  H20  108.71  3.000
 66A  H21  C26  C25  112.14  3.000
 66A  H20  C26  C25  117.25  3.000
 66A  H21  C26  C27  111.09  3.000
 66A  H20  C26  C27  118.64  3.000
 66A  C25  C26  C27   87.78  3.000
 66A  H23  C28  H22  108.82  3.000
 66A  H23  C28  C25  117.35  3.000
 66A  H22  C28  C25  111.81  3.000
 66A  H23  C28  C27  118.79  3.000
 66A  H22  C28  C27  110.98  3.000
 66A  C25  C28  C27   87.80  3.000
 66A  H24  C25  N01  106.90  3.000
 66A  H24  C25  C28  110.88  3.000
 66A  N01  C25  C28  119.35  3.000
 66A  H24  C25  C26  110.84  3.000
 66A  C28  C25  C26   89.12  3.000
 66A  N01  C25  C26  118.94  3.000
 66A  C29  N30  C33  118.14  3.000
 66A  C29  N30  C31  118.28  3.000
 66A  C33  N30  C31   90.62  3.000
 66A  C07  C06  N05  119.28  3.000
 66A  N05  C06  N24  117.47  3.000
 66A  C07  C06  N24  123.24  3.000
 66A  C04  N05  C06  118.81  3.000
 66A  H26  C04  N03  116.41  3.000
 66A  H26  C04  N05  115.55  3.000
 66A  N03  C04  N05  128.04  3.000
 66A  C08  C07  C02  107.00  3.000
 66A  C02  C07  C06  115.01  3.000
 66A  C08  C07  C06  137.88  3.000
 66A  N01  C02  N03  125.52  3.000
 66A  N03  C02  C07  125.98  3.000
 66A  N01  C02  C07  108.49  3.000
 66A  C02  N03  C04  112.79  3.000
 66A  C09  N01  C02  108.26  3.000
 66A  C02  N01  C25  125.69  3.000
 66A  C09  N01  C25  125.99  3.000
 66A  C09  C08  C07  105.64  3.000
 66A  C09  C08  C10  124.96  3.000
 66A  C07  C08  C10  129.40  3.000
 66A  H27  C09  C08  128.29  3.000
 66A  H27  C09  N01  121.08  3.000
 66A  C08  C09  N01  110.61  3.000
 66A  C17  O16  C12  118.65  3.000
 66A  H29  C17  H28  107.78  3.000
 66A  H29  C17  C18  110.52  3.000
 66A  H28  C17  C18  110.63  3.000
 66A  H29  C17  O16  110.36  3.000
 66A  H28  C17  O16  110.35  3.000
 66A  C18  C17  O16  107.21  3.000
 66A  C23  C18  C17  120.26  3.000
 66A  C23  C18  C19  119.11  3.000
 66A  C17  C18  C19  120.60  3.000
 66A  H30  C23  C18  119.74  3.000
 66A  H30  C23  C22  119.74  3.000
 66A  C18  C23  C22  120.52  3.000
 66A  H17  N24  H16  117.32  3.000
 66A  H17  N24  C06  118.91  3.000
 66A  H16  N24  C06  121.18  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
 66A  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 66A  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 66A  CONST_03  C06  C07  C08  C10     0.00   0.0  0
 66A  CONST_04  C02  C07  C08  C10   180.00   0.0  0
 66A  CONST_05  N01  C09  C08  C10   180.00   0.0  0
 66A  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 66A  CONST_07  C14  C15  C10  C11     0.00   0.0  0
 66A  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 66A  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 66A  CONST_12  C08  C10  C11  C12   180.00   0.0  0
 66A  CONST_13  C08  C10  C15  C14   180.00   0.0  0
 66A  CONST_16  C22  C23  C18  C19     0.00   0.0  0
 66A  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 66A  CONST_18  C23  C18  C19  C20     0.00   0.0  0
 66A  CONST_19  C23  C22  C21  C20     0.00   0.0  0
 66A  CONST_20  C18  C23  C22  C21     0.00   0.0  0
 66A  CONST_21  C18  C19  C20  C21     0.00   0.0  0
 66A  CONST_22  C09  C08  C07  C06   180.00   0.0  0
 66A  CONST_23  N01  C02  C07  C06   180.00   0.0  0
 66A  CONST_24  N03  C02  C07  C06     0.00   0.0  0
 66A  CONST_25  N03  C04  N05  C06     0.00   0.0  0
 66A  CONST_26  C08  C07  C06  N05   180.00   0.0  0
 66A  CONST_27  C02  C07  C06  N05     0.00   0.0  0
 66A  CONST_28  C02  N03  C04  N05     0.00   0.0  0
 66A  CONST_29  C07  C06  N05  C04     0.00   0.0  0
 66A  CONST_30  C07  C02  N03  C04     0.00   0.0  0
 66A  CONST_31  N01  C02  N03  C04   180.00   0.0  0
 66A  CONST_32  N01  C09  C08  C07     0.00   0.0  0
 66A  CONST_33  C09  N01  C02  C07     0.00   0.0  0
 66A  CONST_34  C09  C08  C07  C02     0.00   0.0  0
 66A  CONST_35  C08  C09  N01  C02     0.00   0.0  0
 66A  CONST_36  C08  C07  C02  N03   180.00   0.0  0
 66A  CONST_37  C09  N01  C02  N03   180.00   0.0  0
 66A  CONST_38  C08  C07  C02  N01     0.00   0.0  0
 66A  CONST_39  C08  C09  N01  C25   180.00   0.0  0
 66A  CONST_40  C07  C02  N01  C25   180.00   0.0  0
 66A  CONST_41  N03  C02  N01  C25     0.00   0.0  0
 66A  CONST_42  O16  C12  C11  C10   180.00   0.0  0
 66A  CONST_43  O16  C12  C13  C14   180.00   0.0  0
 66A  CONST_44  C17  C18  C19  C20   180.00   0.0  0
 66A  CONST_45  C17  C18  C23  C22   180.00   0.0  0
 66A  CONST_46  C08  C07  C06  N24     0.00   0.0  0
 66A  CONST_47  C02  C07  C06  N24   180.00   0.0  0
 66A  CONST_48  C04  N05  C06  N24   180.00   0.0  0
 66A  CONST_49  H3   C14  C15  C10   180.00   0.0  0
 66A  CONST_50  H27  C09  C08  C10     0.00   0.0  0
 66A  CONST_51  H2   C13  C12  C11   180.00   0.0  0
 66A  CONST_52  H4   C15  C10  C11   180.00   0.0  0
 66A  CONST_53  H1   C11  C12  C13   180.00   0.0  0
 66A  CONST_54  H30  C23  C18  C19   180.00   0.0  0
 66A  CONST_55  H7   C21  C20  C19   180.00   0.0  0
 66A  CONST_56  H8   C22  C21  C20   180.00   0.0  0
 66A  CONST_57  H5   C19  C20  C21   180.00   0.0  0
 66A  CONST_58  H6   C20  C21  C22   180.00   0.0  0
 66A  CONST_59  H26  C04  N05  C06   180.00   0.0  0
 66A  CONST_60  H16  N24  C06  N05   180.00   0.0  0
 66A  CONST_61  H17  N24  C06  N05     0.00   0.0  0
 66A  Var_01    N30  C33  C32  C31    17.96  30.0  1
 66A  Var_02    C31  N30  C29  C27  -179.58  30.0  1
 66A  Var_03    C18  C17  O16  C12   178.31  30.0  2
 66A  Var_04    O16  C17  C18  C19    94.04  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
 66A  chir_01  C27  C28  C29  C26  negativ
 66A  chir_02  C25  N01  C26  C28  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
 66A  plan-1  C06  0.020
 66A  plan-1  H16  0.020
 66A  plan-1  H17  0.020
 66A  plan-1  N24  0.020
 66A  plan-2  C10  0.020
 66A  plan-2  C11  0.020
 66A  plan-2  C12  0.020
 66A  plan-2  C13  0.020
 66A  plan-2  C14  0.020
 66A  plan-2  C15  0.020
 66A  plan-2  C08  0.020
 66A  plan-2  O16  0.020
 66A  plan-2  H1   0.020
 66A  plan-2  H2   0.020
 66A  plan-2  H3   0.020
 66A  plan-2  H4   0.020
 66A  plan-3  C19  0.020
 66A  plan-3  C20  0.020
 66A  plan-3  C21  0.020
 66A  plan-3  C22  0.020
 66A  plan-3  C17  0.020
 66A  plan-3  C18  0.020
 66A  plan-3  C23  0.020
 66A  plan-3  H5   0.020
 66A  plan-3  H6   0.020
 66A  plan-3  H7   0.020
 66A  plan-3  H8   0.020
 66A  plan-3  H30  0.020
 66A  plan-4  C10  0.020
 66A  plan-4  C25  0.020
 66A  plan-4  C06  0.020
 66A  plan-4  N05  0.020
 66A  plan-4  C04  0.020
 66A  plan-4  C07  0.020
 66A  plan-4  C02  0.020
 66A  plan-4  N03  0.020
 66A  plan-4  N01  0.020
 66A  plan-4  C08  0.020
 66A  plan-4  C09  0.020
 66A  plan-4  H26  0.020
 66A  plan-4  H27  0.020
 66A  plan-4  N24  0.020

