# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 23:39:07 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1
#
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
 9F1  9F1  'methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate'  ligand  65  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9F1
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
 9F1  N14  N   N     0  -0.444   -0.3576  -0.3231  -0.9964
 9F1  C13  C   CR5   0   0.155   -1.1133   0.2140   0.0102
 9F1  C18  C   CH2   0  -0.572   -1.5442  -4.0933   1.1502
 9F1  C17  C   CH1   0  -0.299   -0.0233  -4.2958   1.0988
 9F1  C16  C   C1    0  -0.229    1.5797  -2.8785  -0.2272
 9F1  C19  C   C     0   0.546   -1.9390  -2.6324   1.1775
 9F1  C12  C   CR5   0   0.171   -0.2814   0.7046   0.9707
 9F1  C27  C   C1    0  -0.162    0.5202  -3.6742  -0.1504
 9F1  C33  C   CR6   0   0.584    6.3687   1.2917  -1.0042
 9F1  CL1  CL  CL    0  -0.108   -0.6145   1.4413   2.4632
 9F1  C2   C   CH1   0  -0.179    2.0801  -0.6919  -1.3963
 9F1  C3   C   CR5   0   0.482    0.8904  -0.1686  -0.6442
 9F1  C4   C   CH2   0  -0.510    2.0132  -2.2265  -1.5029
 9F1  C5   C   CR6   0   0.021   -2.5781   0.2149   0.0101
 9F1  C6   C   CR16  0  -0.298   -3.2772   1.4157  -0.0517
 9F1  C7   C   CR16  0  -0.311   -4.6589   1.4779  -0.1331
 9F1  C8   C   CR6   0   0.379   -5.3911   0.2914  -0.1555
 9F1  C9   C   CR16  0  -0.406   -4.7074  -0.9207  -0.0589
 9F1  C10  C   CR6   0   0.320   -3.3243  -0.9674   0.0314
 9F1  N11  N   NR15  0  -0.616    0.9889   0.4529   0.5507
 9F1  N15  N   NH1   0  -0.750   -2.7154  -2.2332   0.1343
 9F1  N20  N   NH1   0  -0.774   -6.7791   0.2140  -0.2534
 9F1  O22  O   O2    0  -0.476   -8.9090   0.7358  -0.3886
 9F1  O23  O   O     0  -0.489   -7.4187   2.4152  -0.3018
 9F1  O25  O   O     0  -0.457   -1.5985  -1.8845   2.0739
 9F1  C26  C   CH3   0  -0.647    0.3058  -5.7871   1.1599
 9F1  C28  C   CR16  0  -0.460    7.5818   1.5469  -0.4052
 9F1  C29  C   CR6   0   0.124    7.6464   1.6635   0.9829
 9F1  C30  C   CR16  0  -0.462    6.4844   1.5108   1.7327
 9F1  C31  C   CR6   0   0.610    5.2951   1.2465   1.0856
 9F1  C32  C   CR6   0  -0.478    5.1923   1.1253  -0.2885
 9F1  F36  F   F     0  -0.305    4.1782   1.1126   1.8181
 9F1  N37  N   NH1   0  -0.641    3.3149  -0.2837  -0.7557
 9F1  C39  C   CH3   0  -0.721    8.9510   1.9711   1.6522
 9F1  H50  H   HCH2  0   0.248   -2.0021  -4.6147   0.3051
 9F1  H51  H   HCH2  0   0.274   -1.9397  -4.5561   2.0586
 9F1  H49  H   HCH1  0   0.244    0.4252  -3.8045   1.9669
 9F1  H48  H   H     0   0.239    2.1374  -2.6435   0.6776
 9F1  H53  H   HCH3  0   0.239   -9.9113   2.3044  -1.3362
 9F1  H54  H   HCH3  0   0.253  -10.8889   1.0825  -0.5009
 9F1  H55  H   HCH3  0   0.239  -10.0118   2.3044   0.4392
 9F1  H59  H   H     0   0.232   -0.0249  -3.9055  -1.0650
 9F1  H40  H   HCH1  0   0.296    2.0669  -0.2827  -2.4091
 9F1  H41  H   HCH2  0   0.265    2.9935  -2.5826  -1.8344
 9F1  H42  H   HCH2  0   0.267    1.3044  -2.4754  -2.2931
 9F1  H43  H   HCR6  0   0.256   -2.7178   2.3427  -0.0653
 9F1  H44  H   HCR6  0   0.281   -5.1415   2.4388  -0.1950
 9F1  H45  H   HCR6  0   0.279   -5.2662  -1.8497  -0.0374
 9F1  H46  H   HNR5  0   0.406    1.8355   0.6682   1.0534
 9F1  H47  H   HNH1  0   0.406   -3.0748  -2.9525  -0.4735
 9F1  H52  H   HNH1  0   0.419   -7.1642  -0.7191  -0.2693
 9F1  H57  H   HCH3  0   0.221   -0.0931  -6.3168   0.2922
 9F1  H58  H   HCH3  0   0.235    1.3845  -5.9426   1.1781
 9F1  H56  H   HCH3  0   0.230   -0.1162  -6.2463   2.0558
 9F1  H60  H   HCR6  0   0.283    8.4700   1.6533  -1.0150
 9F1  H61  H   HCR6  0   0.285    6.5032   1.5969   2.8115
 9F1  H62  H   HNH1  0   0.422    3.8380  -0.9762  -0.2405
 9F1  H64  H   HCH3  0   0.261    9.2094   3.0229   1.5178
 9F1  H63  H   HCH3  0   0.254    8.9076   1.7748   2.7218
 9F1  H65  H   HCH3  0   0.256    9.7623   1.3813   1.2271
 9F1  C35  C   C     0   0.521    3.8842   0.9127  -0.9870
 9F1  C21  C   C     0   0.750   -7.6764   1.2336  -0.3133
 9F1  F34  F   F     0  -0.295    6.3094   1.1721  -2.3344
 9F1  C24  C   CH3   0  -0.417   -9.9800   1.6747  -0.4496
 9F1  O38  O   O     0  -0.445    3.3926   1.7706  -1.6952

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
 9F1  CL1  C12  single    1.697  0.020  1.697
 9F1  F36  C31  single    1.342  0.020  1.342
 9F1  C30  C31  aromatic  1.379  0.020  1.379
 9F1  C30  C29  aromatic  1.391  0.020  1.391
 9F1  C39  C29  single    1.498  0.020  1.498
 9F1  C4   C16  single    1.497  0.020  1.497
 9F1  C4   C2   single    1.540  0.020  1.540
 9F1  C16  C27  double    1.327  0.020  1.327
 9F1  N11  C12  aromatic  1.361  0.020  1.361
 9F1  N11  C3   aromatic  1.350  0.020  1.350
 9F1  C31  C32  aromatic  1.383  0.020  1.383
 9F1  C29  C28  aromatic  1.395  0.020  1.395
 9F1  C12  C13  aromatic  1.362  0.020  1.362
 9F1  N37  C2   single    1.450  0.020  1.450
 9F1  N37  C35  single    1.345  0.020  1.345
 9F1  C2   C3   single    1.502  0.020  1.502
 9F1  C3   N14  aromatic  1.306  0.020  1.306
 9F1  C27  C17  single    1.497  0.020  1.497
 9F1  C32  C33  aromatic  1.387  0.020  1.387
 9F1  C32  C35  single    1.498  0.020  1.498
 9F1  C28  C33  aromatic  1.377  0.020  1.377
 9F1  C17  C26  single    1.528  0.020  1.528
 9F1  C17  C18  single    1.535  0.020  1.535
 9F1  O25  C19  double    1.216  0.020  1.216
 9F1  C33  F34  single    1.337  0.020  1.337
 9F1  C35  O38  double    1.216  0.020  1.216
 9F1  C13  N14  aromatic  1.369  0.020  1.369
 9F1  C13  C5   aromatic  1.465  0.020  1.465
 9F1  C19  C18  single    1.514  0.020  1.514
 9F1  C19  N15  single    1.360  0.020  1.360
 9F1  C5   C6   single    1.391  0.020  1.391
 9F1  C5   C10  aromatic  1.398  0.020  1.398
 9F1  C6   C7   aromatic  1.386  0.020  1.386
 9F1  N15  C10  single    1.408  0.020  1.408
 9F1  C10  C9   single    1.387  0.020  1.387
 9F1  C7   C8   aromatic  1.394  0.020  1.394
 9F1  C9   C8   aromatic  1.395  0.020  1.395
 9F1  C8   N20  single    1.394  0.020  1.394
 9F1  O23  C21  double    1.209  0.020  1.209
 9F1  N20  C21  single    1.359  0.020  1.359
 9F1  C21  O22  single    1.331  0.020  1.331
 9F1  O22  C24  single    1.426  0.020  1.426
 9F1  C18  H50  single    0.970  0.020  1.090
 9F1  C18  H51  single    0.970  0.020  1.090
 9F1  C17  H49  single    0.970  0.020  1.090
 9F1  C16  H48  single    0.930  0.020  1.080
 9F1  C24  H53  single    0.970  0.020  1.090
 9F1  C24  H54  single    0.970  0.020  1.090
 9F1  C24  H55  single    0.970  0.020  1.090
 9F1  C27  H59  single    0.930  0.020  1.080
 9F1  C2   H40  single    0.970  0.020  1.090
 9F1  C4   H41  single    0.970  0.020  1.090
 9F1  C4   H42  single    0.970  0.020  1.090
 9F1  C6   H43  single    0.930  0.020  1.080
 9F1  C7   H44  single    0.930  0.020  1.080
 9F1  C9   H45  single    0.930  0.020  1.080
 9F1  N11  H46  single    0.860  0.020  1.020
 9F1  N15  H47  single    0.860  0.020  1.020
 9F1  N20  H52  single    0.860  0.020  1.020
 9F1  C26  H57  single    0.970  0.020  1.090
 9F1  C26  H58  single    0.970  0.020  1.090
 9F1  C26  H56  single    0.970  0.020  1.090
 9F1  C28  H60  single    0.930  0.020  1.080
 9F1  C30  H61  single    0.930  0.020  1.080
 9F1  N37  H62  single    0.860  0.020  1.020
 9F1  C39  H64  single    0.970  0.020  1.090
 9F1  C39  H63  single    0.970  0.020  1.090
 9F1  C39  H65  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
 9F1  C3   N14  C13  106.43  3.000
 9F1  C5   C13  C12  127.63  3.000
 9F1  C5   C13  N14  123.53  3.000
 9F1  C12  C13  N14  108.83  3.000
 9F1  H51  C18  H50  106.78  3.000
 9F1  H51  C18  C19  107.41  3.000
 9F1  H50  C18  C19  111.41  3.000
 9F1  H51  C18  C17  109.29  3.000
 9F1  H50  C18  C17  109.03  3.000
 9F1  C19  C18  C17  112.73  3.000
 9F1  H49  C17  C26  108.56  3.000
 9F1  H49  C17  C27  109.08  3.000
 9F1  C26  C17  C27  111.11  3.000
 9F1  H49  C17  C18  108.69  3.000
 9F1  C26  C17  C18  109.92  3.000
 9F1  C27  C17  C18  109.43  3.000
 9F1  H48  C16  C4   117.77  3.000
 9F1  H48  C16  C27  119.36  3.000
 9F1  C4   C16  C27  122.80  3.000
 9F1  O25  C19  N15  122.99  3.000
 9F1  N15  C19  C18  114.73  3.000
 9F1  O25  C19  C18  122.27  3.000
 9F1  N11  C12  CL1  122.32  3.000
 9F1  N11  C12  C13  106.60  3.000
 9F1  CL1  C12  C13  131.03  3.000
 9F1  H59  C27  C16  118.55  3.000
 9F1  H59  C27  C17  115.51  3.000
 9F1  C16  C27  C17  125.93  3.000
 9F1  F34  C33  C32  117.71  3.000
 9F1  F34  C33  C28  119.25  3.000
 9F1  C32  C33  C28  123.03  3.000
 9F1  H40  C2   N37  108.33  3.000
 9F1  H40  C2   C4   107.98  3.000
 9F1  N37  C2   C4   110.38  3.000
 9F1  H40  C2   C3   108.92  3.000
 9F1  N37  C2   C3   110.82  3.000
 9F1  C4   C2   C3   110.34  3.000
 9F1  N11  C3   C2   123.07  3.000
 9F1  C2   C3   N14  125.51  3.000
 9F1  N11  C3   N14  111.27  3.000
 9F1  H42  C4   H41  106.77  3.000
 9F1  H42  C4   C2   107.81  3.000
 9F1  H41  C4   C2   107.84  3.000
 9F1  H42  C4   C16  109.26  3.000
 9F1  H41  C4   C16  112.08  3.000
 9F1  C2   C4   C16  112.81  3.000
 9F1  C10  C5   C6   117.55  3.000
 9F1  C10  C5   C13  122.21  3.000
 9F1  C6   C5   C13  120.21  3.000
 9F1  H43  C6   C7   118.42  3.000
 9F1  H43  C6   C5   118.69  3.000
 9F1  C7   C6   C5   122.87  3.000
 9F1  H44  C7   C8   121.53  3.000
 9F1  H44  C7   C6   119.36  3.000
 9F1  C8   C7   C6   119.10  3.000
 9F1  N20  C8   C9   116.41  3.000
 9F1  N20  C8   C7   124.84  3.000
 9F1  C9   C8   C7   118.74  3.000
 9F1  H45  C9   C10  118.94  3.000
 9F1  H45  C9   C8   119.55  3.000
 9F1  C10  C9   C8   121.50  3.000
 9F1  N15  C10  C9   117.79  3.000
 9F1  C9   C10  C5   120.18  3.000
 9F1  N15  C10  C5   122.03  3.000
 9F1  H46  N11  C3   126.94  3.000
 9F1  H46  N11  C12  126.18  3.000
 9F1  C3   N11  C12  106.86  3.000
 9F1  H47  N15  C10  116.31  3.000
 9F1  H47  N15  C19  117.16  3.000
 9F1  C10  N15  C19  124.51  3.000
 9F1  H52  N20  C8   115.61  3.000
 9F1  H52  N20  C21  116.15  3.000
 9F1  C8   N20  C21  128.23  3.000
 9F1  C24  O22  C21  116.85  3.000
 9F1  H56  C26  H58  107.99  3.000
 9F1  H56  C26  H57  107.87  3.000
 9F1  H58  C26  H57  107.79  3.000
 9F1  H56  C26  C17  111.10  3.000
 9F1  H58  C26  C17  110.67  3.000
 9F1  H57  C26  C17  111.28  3.000
 9F1  H60  C28  C29  120.96  3.000
 9F1  H60  C28  C33  119.74  3.000
 9F1  C29  C28  C33  119.30  3.000
 9F1  C39  C29  C30  120.60  3.000
 9F1  C39  C29  C28  120.15  3.000
 9F1  C30  C29  C28  119.25  3.000
 9F1  H61  C30  C31  119.85  3.000
 9F1  H61  C30  C29  120.93  3.000
 9F1  C31  C30  C29  119.23  3.000
 9F1  F36  C31  C32  118.13  3.000
 9F1  C32  C31  C30  123.15  3.000
 9F1  F36  C31  C30  118.72  3.000
 9F1  C35  C32  C31  122.71  3.000
 9F1  C35  C32  C33  121.14  3.000
 9F1  C31  C32  C33  116.04  3.000
 9F1  H62  N37  C35  118.60  3.000
 9F1  H62  N37  C2   118.29  3.000
 9F1  C35  N37  C2   122.35  3.000
 9F1  H65  C39  H63  108.39  3.000
 9F1  H65  C39  H64  107.30  3.000
 9F1  H63  C39  H64  107.72  3.000
 9F1  H65  C39  C29  111.29  3.000
 9F1  H63  C39  C29  111.55  3.000
 9F1  H64  C39  C29  110.43  3.000
 9F1  O38  C35  N37  123.81  3.000
 9F1  O38  C35  C32  121.62  3.000
 9F1  N37  C35  C32  114.57  3.000
 9F1  O23  C21  O22  124.27  3.000
 9F1  O22  C21  N20  109.46  3.000
 9F1  O23  C21  N20  126.27  3.000
 9F1  H55  C24  H54  109.22  3.000
 9F1  H55  C24  H53  109.36  3.000
 9F1  H54  C24  H53  109.24  3.000
 9F1  H55  C24  O22  111.57  3.000
 9F1  H54  C24  O22  105.76  3.000
 9F1  H53  C24  O22  111.60  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
 9F1  CONST_01  C12  N11  C3   N14     0.00   0.0  0
 9F1  CONST_02  N11  C12  C13  N14     0.00   0.0  0
 9F1  CONST_05  C3   N11  C12  C13     0.00   0.0  0
 9F1  CONST_06  N11  C3   N14  C13     0.00   0.0  0
 9F1  CONST_07  C7   C6   C5   C13   180.00   0.0  0
 9F1  CONST_08  C9   C10  C5   C13   180.00   0.0  0
 9F1  CONST_09  C3   N14  C13  C12     0.00   0.0  0
 9F1  CONST_12  C30  C31  C32  C33     0.00   0.0  0
 9F1  CONST_13  C30  C29  C28  C33     0.00   0.0  0
 9F1  CONST_14  C5   C13  N14  C3    180.00   0.0  0
 9F1  CONST_15  N11  C12  C13  C5    180.00   0.0  0
 9F1  CONST_16  C8   C7   C6   C5      0.00   0.0  0
 9F1  CONST_17  C8   C9   C10  C5      0.00   0.0  0
 9F1  CONST_18  C9   C10  C5   C6      0.00   0.0  0
 9F1  CONST_19  C9   C8   C7   C6      0.00   0.0  0
 9F1  CONST_20  C10  C5   C6   C7      0.00   0.0  0
 9F1  CONST_21  C10  C9   C8   C7      0.00   0.0  0
 9F1  CONST_22  C31  C30  C29  C28     0.00   0.0  0
 9F1  CONST_23  C31  C32  C33  C28     0.00   0.0  0
 9F1  CONST_24  C32  C31  C30  C29     0.00   0.0  0
 9F1  CONST_25  C32  C33  C28  C29     0.00   0.0  0
 9F1  CONST_26  C10  N15  C19  C18   180.00   0.0  0
 9F1  CONST_29  CL1  C12  C13  N14   180.00   0.0  0
 9F1  CONST_30  F36  C31  C32  C33   180.00   0.0  0
 9F1  CONST_31  C39  C29  C28  C33   180.00   0.0  0
 9F1  CONST_32  C3   N11  C12  CL1   180.00   0.0  0
 9F1  CONST_33  C5   C13  C12  CL1     0.00   0.0  0
 9F1  CONST_34  N20  C8   C7   C6    180.00   0.0  0
 9F1  CONST_35  N20  C8   C9   C10   180.00   0.0  0
 9F1  CONST_36  C35  C32  C33  C28   180.00   0.0  0
 9F1  CONST_37  F36  C31  C30  C29   180.00   0.0  0
 9F1  CONST_38  F34  C33  C28  C29   180.00   0.0  0
 9F1  CONST_39  C35  C32  C31  C30   180.00   0.0  0
 9F1  CONST_40  C39  C29  C30  C31   180.00   0.0  0
 9F1  CONST_41  F34  C33  C32  C31   180.00   0.0  0
 9F1  CONST_42  O25  C19  N15  C10     0.00   0.0  0
 9F1  CONST_43  H46  N11  C3   N14   180.00   0.0  0
 9F1  CONST_44  H43  C6   C5   C13     0.00   0.0  0
 9F1  CONST_45  H44  C7   C6   C5    180.00   0.0  0
 9F1  CONST_46  H45  C9   C10  C5    180.00   0.0  0
 9F1  CONST_47  H61  C30  C29  C28   180.00   0.0  0
 9F1  CONST_48  H60  C28  C29  C30   180.00   0.0  0
 9F1  CONST_49  H47  N15  C19  C18     0.00   0.0  0
 9F1  CONST_50  C32  C35  N37  C2    180.00   0.0  0
 9F1  CONST_51  C7   C8   N20  C21     0.00   0.0  0
 9F1  CONST_52  C9   C8   N20  C21   180.00   0.0  0
 9F1  CONST_53  H52  N20  C8   C7    180.00   0.0  0
 9F1  CONST_54  O38  C35  N37  C2      0.00   0.0  0
 9F1  CONST_55  O23  C21  N20  C8      0.00   0.0  0
 9F1  CONST_56  O22  C21  N20  C8    180.00   0.0  0
 9F1  CONST_57  H62  N37  C35  C32     0.00   0.0  0
 9F1  Var_01    C4   C16  C27  C17  -176.12   0.0  0
 9F1  Var_02    N15  C19  C18  C17   119.85  30.0  1
 9F1  Var_03    C2   C4   C16  C27   122.66  30.0  1
 9F1  Var_04    H59  C27  C16  C4      3.41   0.0  0
 9F1  Var_05    N37  C35  C32  C33   115.86  30.0  2
 9F1  Var_06    H64  C39  C29  C28    75.24  30.0  2
 9F1  Var_07    H53  C24  O22  C21    61.58  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
 9F1  chir_01  C17  C27  C26  C18  positiv
 9F1  chir_02  C2   N37  C4   C3   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
 9F1  plan-1  N14  0.020
 9F1  plan-1  C13  0.020
 9F1  plan-1  C12  0.020
 9F1  plan-1  CL1  0.020
 9F1  plan-1  C2   0.020
 9F1  plan-1  C3   0.020
 9F1  plan-1  C5   0.020
 9F1  plan-1  N11  0.020
 9F1  plan-1  H46  0.020
 9F1  plan-2  C17  0.020
 9F1  plan-2  C16  0.020
 9F1  plan-2  C27  0.020
 9F1  plan-2  C4   0.020
 9F1  plan-2  H48  0.020
 9F1  plan-2  H59  0.020
 9F1  plan-3  N20  0.020
 9F1  plan-3  O22  0.020
 9F1  plan-3  O23  0.020
 9F1  plan-3  C21  0.020
 9F1  plan-4  C13  0.020
 9F1  plan-4  C5   0.020
 9F1  plan-4  C6   0.020
 9F1  plan-4  C7   0.020
 9F1  plan-4  C8   0.020
 9F1  plan-4  C9   0.020
 9F1  plan-4  C10  0.020
 9F1  plan-4  N15  0.020
 9F1  plan-4  N20  0.020
 9F1  plan-4  H43  0.020
 9F1  plan-4  H44  0.020
 9F1  plan-4  H45  0.020
 9F1  plan-5  C33  0.020
 9F1  plan-5  C28  0.020
 9F1  plan-5  C29  0.020
 9F1  plan-5  C30  0.020
 9F1  plan-5  C31  0.020
 9F1  plan-5  C32  0.020
 9F1  plan-5  F36  0.020
 9F1  plan-5  C39  0.020
 9F1  plan-5  H60  0.020
 9F1  plan-5  H61  0.020
 9F1  plan-5  C35  0.020
 9F1  plan-5  F34  0.020
 9F1  plan-6  C18  0.020
 9F1  plan-6  C19  0.020
 9F1  plan-6  C10  0.020
 9F1  plan-6  N15  0.020
 9F1  plan-6  O25  0.020
 9F1  plan-6  H47  0.020
 9F1  plan-7  C2   0.020
 9F1  plan-7  C32  0.020
 9F1  plan-7  N37  0.020
 9F1  plan-7  H62  0.020
 9F1  plan-7  C35  0.020
 9F1  plan-7  O38  0.020
 9F1  plan-8  C8   0.020
 9F1  plan-8  N20  0.020
 9F1  plan-8  H52  0.020
 9F1  plan-8  C21  0.020

