# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 15:29:08 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(c(C)n1)c2cc3c(N)ncnc3c(c2)C(=O)Nc4c(Cl)ccc(N[S](=O)(=O)c5ccccc5F)c4F
#
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
 N8S  N8S  4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide  ligand  60  40  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N8S
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
 N8S  C4    C   CR15  0   0.031  -21.3189  -34.4141  25.6398
 N8S  C7    C   CH3   0  -0.506  -23.7405  -33.8241  25.5255
 N8S  C8    C   CR6   0   0.115  -19.1082  -35.6114  25.2673
 N8S  C10   C   CR66  0   0.007  -17.1433  -35.5796  26.6810
 N8S  C13   C   CR16  0  -0.366  -18.2871  -36.0347  24.2083
 N8S  C17   C   CR6   0   0.259  -14.0513  -37.2690  22.1862
 N8S  C20   C   CR16  0  -0.322  -12.3443  -38.1567  20.1588
 N8S  C21   C   CR6   0   0.267  -13.1261  -37.0266  19.9390
 N8S  C22   C   CR6   0   0.478  -13.9571  -36.6065  20.9732
 N8S  C28   C   CR6   0  -0.399  -10.7659  -36.5859  17.4446
 N8S  C1    C   CH3   0  -0.761  -21.1906  -37.3786  23.4807
 N8S  C11   C   CR66  0   0.311  -16.3273  -36.0068  25.6125
 N8S  C12   C   CR6   0  -0.111  -16.9322  -36.2382  24.3459
 N8S  C14   C   C     0   0.550  -16.2084  -36.6961  23.1105
 N8S  C18   C   CR6   0  -0.121  -13.2697  -38.4104  22.3588
 N8S  C19   C   CR16  0  -0.235  -12.4183  -38.8425  21.3600
 N8S  C2    C   CR5   0   0.258  -21.4531  -36.1601  24.2982
 N8S  C29   C   CR16  0  -0.221   -9.9597  -37.6918  17.2022
 N8S  C3    C   CR5   0  -0.174  -20.5396  -35.4018  25.0695
 N8S  C30   C   CR16  0  -0.255   -8.5818  -37.5707  17.2818
 N8S  C31   C   CR16  0  -0.219   -8.0111  -36.3462  17.6003
 N8S  C32   C   CR16  0  -0.400   -8.8067  -35.2350  17.8420
 N8S  C33   C   CR6   0   0.626  -10.1758  -35.3677  17.7548
 N8S  C37   C   CR16  0   0.076  -14.5107  -35.9770  26.9828
 N8S  C39   C   CR6   0   0.496  -16.4761  -35.3767  27.9447
 N8S  C9    C   CR16  0  -0.390  -18.5181  -35.3909  26.4948
 N8S  F23   F   F     0  -0.294  -14.6711  -35.4918  20.7928
 N8S  F34   F   F     0  -0.290  -10.9481  -34.3061  17.9878
 N8S  N16   N   NH1   0  -0.775  -14.8631  -36.7874  23.2123
 N8S  N24   N   NC1   0  -0.888  -13.1062  -36.2646  18.7714
 N8S  N36   N   N     0  -0.547  -14.9943  -36.1996  25.7909
 N8S  N38   N   N     0  -0.464  -15.1719  -35.5798  28.0658
 N8S  N40   N   NH2   0  -0.816  -17.1353  -34.9853  29.0305
 N8S  N5    N   NR5   0  -0.269  -22.5724  -34.6099  25.2132
 N8S  N6    N   N     0  -0.302  -22.6726  -35.6638  24.4064
 N8S  O15   O   O     0  -0.457  -16.8154  -36.9640  22.0883
 N8S  O26   O   OS    0  -0.620  -12.8250  -38.1286  17.0928
 N8S  O27   O   OS    0  -0.626  -13.0046  -35.7297  16.3669
 N8S  S25   S   S     0   1.383  -12.5246  -36.7265  17.3000
 N8S  CL35  CL  CL    0  -0.099  -13.3747  -39.2803  23.8450
 N8S  H1    H   HCR5  0   0.292  -21.0603  -33.5976  26.2961
 N8S  H2    H   HCH3  0   0.259  -24.4986  -34.4453  25.9986
 N8S  H3    H   HCH3  0   0.259  -23.4584  -33.0294  26.2103
 N8S  H4    H   HCH3  0   0.259  -24.1547  -33.3815  24.6215
 N8S  H5    H   HCR6  0   0.268  -18.7271  -36.1901  23.2330
 N8S  H6    H   HCR6  0   0.293  -11.6606  -38.5229  19.4085
 N8S  H7    H   HCH3  0   0.257  -22.1196  -37.9079  23.2757
 N8S  H8    H   HCH3  0   0.251  -20.7325  -37.1342  22.5206
 N8S  H9    H   HCH3  0   0.248  -20.5153  -38.0626  23.9955
 N8S  H10   H   HCR6  0   0.290  -11.8072  -39.7217  21.5076
 N8S  H11   H   HCR6  0   0.300  -10.4054  -38.6453  16.9546
 N8S  H12   H   HCR6  0   0.279   -7.9571  -38.4326  17.0943
 N8S  H13   H   HCR6  0   0.285   -6.9357  -36.2497  17.6647
 N8S  H14   H   HCR6  0   0.297   -8.3725  -34.2763  18.0935
 N8S  H15   H   HCR6  0   0.261  -13.4447  -36.1343  27.1100
 N8S  H16   H   HCR6  0   0.260  -19.1485  -35.0813  27.3189
 N8S  H17   H   HNH1  0   0.431  -14.4734  -36.6505  24.1543
 N8S  H18   H   HNC1  0   0.441  -13.5365  -35.3486  18.7837
 N8S  H19   H   HNH2  0   0.411  -16.6301  -34.8586  29.8919
 N8S  H20   H   HNH2  0   0.426  -18.1235  -34.8086  29.0450

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
 N8S  O27  S25   double    1.447  0.020  1.447
 N8S  C29  C30   aromatic  1.385  0.020  1.385
 N8S  C29  C28   aromatic  1.390  0.020  1.390
 N8S  O26  S25   double    1.449  0.020  1.449
 N8S  C30  C31   aromatic  1.388  0.020  1.388
 N8S  S25  C28   single    1.770  0.020  1.770
 N8S  S25  N24   single    1.648  0.020  1.648
 N8S  C28  C33   aromatic  1.389  0.020  1.389
 N8S  C31  C32   aromatic  1.388  0.020  1.388
 N8S  C33  C32   aromatic  1.378  0.020  1.378
 N8S  C33  F34   single    1.333  0.020  1.333
 N8S  N24  C21   single    1.394  0.020  1.394
 N8S  C21  C20   aromatic  1.392  0.020  1.392
 N8S  C21  C22   aromatic  1.392  0.020  1.392
 N8S  C20  C19   aromatic  1.385  0.020  1.385
 N8S  F23  C22   single    1.336  0.020  1.336
 N8S  C22  C17   aromatic  1.385  0.020  1.385
 N8S  C19  C18   aromatic  1.382  0.020  1.382
 N8S  O15  C14   double    1.219  0.020  1.219
 N8S  C17  C18   aromatic  1.394  0.020  1.394
 N8S  C17  N16   single    1.394  0.020  1.394
 N8S  C18  CL35  single    1.725  0.020  1.725
 N8S  C1   C2    single    1.491  0.020  1.491
 N8S  C14  N16   single    1.352  0.020  1.352
 N8S  C14  C12   single    1.503  0.020  1.503
 N8S  C13  C12   aromatic  1.377  0.020  1.377
 N8S  C13  C8    aromatic  1.405  0.020  1.405
 N8S  C2   N6    aromatic  1.321  0.020  1.321
 N8S  C2   C3    aromatic  1.416  0.020  1.416
 N8S  C12  C11   aromatic  1.423  0.020  1.423
 N8S  N6   N5    aromatic  1.331  0.020  1.331
 N8S  C3   C8    single    1.460  0.020  1.460
 N8S  C3   C4    aromatic  1.381  0.020  1.381
 N8S  C8   C9    aromatic  1.380  0.020  1.380
 N8S  C11  N36   aromatic  1.359  0.020  1.359
 N8S  C11  C10   aromatic  1.411  0.020  1.411
 N8S  N36  C37   aromatic  1.305  0.020  1.305
 N8S  N5   C4    aromatic  1.339  0.020  1.339
 N8S  N5   C7    single    1.442  0.020  1.442
 N8S  C9   C10   aromatic  1.400  0.020  1.400
 N8S  C10  C39   aromatic  1.443  0.020  1.443
 N8S  C37  N38   aromatic  1.330  0.020  1.330
 N8S  C39  N38   aromatic  1.325  0.020  1.325
 N8S  C39  N40   single    1.329  0.020  1.329
 N8S  C4   H1    single    0.930  0.020  1.080
 N8S  C7   H2    single    0.970  0.020  1.090
 N8S  C7   H3    single    0.970  0.020  1.090
 N8S  C7   H4    single    0.970  0.020  1.090
 N8S  C13  H5    single    0.930  0.020  1.080
 N8S  C20  H6    single    0.930  0.020  1.080
 N8S  C1   H7    single    0.970  0.020  1.090
 N8S  C1   H8    single    0.970  0.020  1.090
 N8S  C1   H9    single    0.970  0.020  1.090
 N8S  C19  H10   single    0.930  0.020  1.080
 N8S  C29  H11   single    0.930  0.020  1.080
 N8S  C30  H12   single    0.930  0.020  1.080
 N8S  C31  H13   single    0.930  0.020  1.080
 N8S  C32  H14   single    0.930  0.020  1.080
 N8S  C37  H15   single    0.930  0.020  1.080
 N8S  C9   H16   single    0.930  0.020  1.080
 N8S  N16  H17   single    0.860  0.020  1.020
 N8S  N24  H18   single    0.860  0.020  1.020
 N8S  N40  H19   single    0.860  0.020  1.020
 N8S  N40  H20   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
 N8S  H1    C4   N5   121.94  3.000
 N8S  H1    C4   C3   131.07  3.000
 N8S  N5    C4   C3   106.99  3.000
 N8S  H4    C7   H3   108.96  3.000
 N8S  H4    C7   H2   109.15  3.000
 N8S  H3    C7   H2   108.93  3.000
 N8S  H4    C7   N5   110.49  3.000
 N8S  H3    C7   N5   108.95  3.000
 N8S  H2    C7   N5   110.33  3.000
 N8S  C9    C8   C3   121.12  3.000
 N8S  C9    C8   C13  117.95  3.000
 N8S  C3    C8   C13  120.93  3.000
 N8S  C9    C10  C39  123.46  3.000
 N8S  C39   C10  C11  116.00  3.000
 N8S  C9    C10  C11  120.53  3.000
 N8S  H5    C13  C12  117.99  3.000
 N8S  H5    C13  C8   119.03  3.000
 N8S  C12   C13  C8   122.97  3.000
 N8S  N16   C17  C18  121.21  3.000
 N8S  N16   C17  C22  121.25  3.000
 N8S  C18   C17  C22  117.50  3.000
 N8S  H6    C20  C19  117.96  3.000
 N8S  H6    C20  C21  121.45  3.000
 N8S  C19   C20  C21  120.60  3.000
 N8S  N24   C21  C22  117.77  3.000
 N8S  C22   C21  C20  117.60  3.000
 N8S  N24   C21  C20  124.61  3.000
 N8S  F23   C22  C21  118.07  3.000
 N8S  F23   C22  C17  118.75  3.000
 N8S  C21   C22  C17  123.16  3.000
 N8S  S25   C28  C33  120.67  3.000
 N8S  C33   C28  C29  119.37  3.000
 N8S  S25   C28  C29  119.92  3.000
 N8S  H9    C1   H8   107.21  3.000
 N8S  H9    C1   H7   108.20  3.000
 N8S  H8    C1   H7   107.54  3.000
 N8S  H9    C1   C2   111.28  3.000
 N8S  H8    C1   C2   111.92  3.000
 N8S  H7    C1   C2   110.51  3.000
 N8S  N36   C11  C12  120.73  3.000
 N8S  N36   C11  C10  120.73  3.000
 N8S  C12   C11  C10  118.54  3.000
 N8S  C14   C12  C11  125.21  3.000
 N8S  C11   C12  C13  118.90  3.000
 N8S  C14   C12  C13  115.89  3.000
 N8S  O15   C14  N16  122.95  3.000
 N8S  N16   C14  C12  115.96  3.000
 N8S  O15   C14  C12  121.09  3.000
 N8S  CL35  C18  C19  120.17  3.000
 N8S  CL35  C18  C17  119.03  3.000
 N8S  C19   C18  C17  120.80  3.000
 N8S  H10   C19  C18  120.27  3.000
 N8S  H10   C19  C20  119.40  3.000
 N8S  C18   C19  C20  120.33  3.000
 N8S  N6    C2   C3   110.47  3.000
 N8S  C3    C2   C1   128.53  3.000
 N8S  N6    C2   C1   120.97  3.000
 N8S  H11   C29  C30  120.01  3.000
 N8S  H11   C29  C28  120.16  3.000
 N8S  C30   C29  C28  119.82  3.000
 N8S  C2    C3   C8   129.01  3.000
 N8S  C8    C3   C4   126.86  3.000
 N8S  C2    C3   C4   104.11  3.000
 N8S  H12   C30  C31  120.37  3.000
 N8S  H12   C30  C29  119.68  3.000
 N8S  C31   C30  C29  119.95  3.000
 N8S  H13   C31  C32  119.22  3.000
 N8S  H13   C31  C30  120.08  3.000
 N8S  C32   C31  C30  120.70  3.000
 N8S  H14   C32  C33  119.91  3.000
 N8S  H14   C32  C31  121.32  3.000
 N8S  C33   C32  C31  118.77  3.000
 N8S  F34   C33  C32  119.19  3.000
 N8S  F34   C33  C28  119.43  3.000
 N8S  C32   C33  C28  121.38  3.000
 N8S  H15   C37  N38  115.88  3.000
 N8S  H15   C37  N36  116.50  3.000
 N8S  N38   C37  N36  127.62  3.000
 N8S  N40   C39  N38  117.29  3.000
 N8S  N40   C39  C10  121.83  3.000
 N8S  N38   C39  C10  120.88  3.000
 N8S  H16   C9   C10  120.60  3.000
 N8S  H16   C9   C8   118.28  3.000
 N8S  C10   C9   C8   121.11  3.000
 N8S  H17   N16  C14  115.91  3.000
 N8S  H17   N16  C17  119.96  3.000
 N8S  C14   N16  C17  123.17  3.000
 N8S  H18   N24  S25  114.49  3.000
 N8S  H18   N24  C21  118.58  3.000
 N8S  S25   N24  C21  126.83  3.000
 N8S  C37   N36  C11  117.34  3.000
 N8S  C39   N38  C37  117.43  3.000
 N8S  H20   N40  H19  117.35  3.000
 N8S  H20   N40  C39  123.49  3.000
 N8S  H19   N40  C39  119.16  3.000
 N8S  N6    N5   C7   120.11  3.000
 N8S  C7    N5   C4   127.58  3.000
 N8S  N6    N5   C4   112.30  3.000
 N8S  N5    N6   C2   106.12  3.000
 N8S  O27   S25  O26  120.37  3.000
 N8S  O26   S25  N24  109.01  3.000
 N8S  O27   S25  N24  105.40  3.000
 N8S  N24   S25  C28  104.79  3.000
 N8S  O26   S25  C28  107.13  3.000
 N8S  O27   S25  C28  109.11  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
 N8S  CONST_01  N6    C2   C3   C4      0.00   0.0  0
 N8S  CONST_04  C2    N6   N5   C4      0.00   0.0  0
 N8S  CONST_05  C11   C12  C13  C8      0.00   0.0  0
 N8S  CONST_06  N6    C2   C3   C8    180.00   0.0  0
 N8S  CONST_07  N5    C4   C3   C8    180.00   0.0  0
 N8S  CONST_08  C11   C10  C9   C8      0.00   0.0  0
 N8S  CONST_09  C39   C10  C9   C8    180.00   0.0  0
 N8S  CONST_10  C13   C12  C11  C10     0.00   0.0  0
 N8S  CONST_11  C37   N36  C11  C10     0.00   0.0  0
 N8S  CONST_12  C13   C8   C9   C10     0.00   0.0  0
 N8S  CONST_13  C3    C8   C9   C10   180.00   0.0  0
 N8S  CONST_14  C37   N38  C39  C10     0.00   0.0  0
 N8S  CONST_15  N36   C11  C12  C13   180.00   0.0  0
 N8S  CONST_17  C20   C21  C22  C17     0.00   0.0  0
 N8S  CONST_18  C20   C19  C18  C17     0.00   0.0  0
 N8S  CONST_19  C18   C19  C20  C21     0.00   0.0  0
 N8S  CONST_20  C18   C17  C22  C21     0.00   0.0  0
 N8S  CONST_21  C19   C20  C21  C22     0.00   0.0  0
 N8S  CONST_22  C19   C18  C17  C22     0.00   0.0  0
 N8S  CONST_23  C31   C30  C29  C28     0.00   0.0  0
 N8S  CONST_24  C31   C32  C33  C28     0.00   0.0  0
 N8S  CONST_25  N38   C37  N36  C11     0.00   0.0  0
 N8S  CONST_26  N38   C39  C10  C11     0.00   0.0  0
 N8S  CONST_27  C3    C8   C13  C12   180.00   0.0  0
 N8S  CONST_28  C9    C8   C13  C12     0.00   0.0  0
 N8S  CONST_29  C37   N36  C11  C12   180.00   0.0  0
 N8S  CONST_30  C9    C10  C11  C12     0.00   0.0  0
 N8S  CONST_31  C39   C10  C11  C12   180.00   0.0  0
 N8S  CONST_33  N5    C4   C3   C2      0.00   0.0  0
 N8S  CONST_34  C32   C31  C30  C29     0.00   0.0  0
 N8S  CONST_35  C32   C33  C28  C29     0.00   0.0  0
 N8S  CONST_36  N5    N6   C2   C3      0.00   0.0  0
 N8S  CONST_37  N6    N5   C4   C3      0.00   0.0  0
 N8S  CONST_38  C33   C28  C29  C30     0.00   0.0  0
 N8S  CONST_39  C33   C32  C31  C30     0.00   0.0  0
 N8S  CONST_40  N36   C11  C10  C39     0.00   0.0  0
 N8S  CONST_41  N36   C37  N38  C39     0.00   0.0  0
 N8S  CONST_42  N36   C11  C10  C9    180.00   0.0  0
 N8S  CONST_43  N38   C39  C10  C9    180.00   0.0  0
 N8S  CONST_44  C1    C2   C3   C4    180.00   0.0  0
 N8S  CONST_45  C2    N6   N5   C7    180.00   0.0  0
 N8S  CONST_46  C3    C4   N5   C7    180.00   0.0  0
 N8S  CONST_47  C14   C12  C13  C8    180.00   0.0  0
 N8S  CONST_48  C1    C2   C3   C8      0.00   0.0  0
 N8S  CONST_49  C14   C12  C11  C10   180.00   0.0  0
 N8S  CONST_50  N24   C21  C22  C17   180.00   0.0  0
 N8S  CONST_51  F23   C22  C21  C20   180.00   0.0  0
 N8S  CONST_52  CL35  C18  C19  C20   180.00   0.0  0
 N8S  CONST_53  N16   C17  C22  C21   180.00   0.0  0
 N8S  CONST_54  CL35  C18  C17  C22   180.00   0.0  0
 N8S  CONST_55  N5    N6   C2   C1    180.00   0.0  0
 N8S  CONST_56  N40   C39  C10  C11   180.00   0.0  0
 N8S  CONST_57  N36   C11  C12  C14     0.00   0.0  0
 N8S  CONST_58  F23   C22  C17  C18   180.00   0.0  0
 N8S  CONST_59  N24   C21  C20  C19   180.00   0.0  0
 N8S  CONST_60  N16   C17  C18  C19   180.00   0.0  0
 N8S  CONST_61  F34   C33  C28  C29   180.00   0.0  0
 N8S  CONST_62  S25   C28  C29  C30   180.00   0.0  0
 N8S  CONST_63  F34   C33  C32  C31   180.00   0.0  0
 N8S  CONST_64  S25   C28  C33  C32   180.00   0.0  0
 N8S  CONST_65  N40   C39  N38  C37   180.00   0.0  0
 N8S  CONST_66  N40   C39  C10  C9      0.00   0.0  0
 N8S  CONST_67  H1    C4   C3   C8      0.00   0.0  0
 N8S  CONST_68  H16   C9   C8   C13   180.00   0.0  0
 N8S  CONST_69  H10   C19  C18  C17   180.00   0.0  0
 N8S  CONST_70  H6    C20  C21  C22   180.00   0.0  0
 N8S  CONST_71  H12   C30  C29  C28   180.00   0.0  0
 N8S  CONST_72  H14   C32  C33  C28   180.00   0.0  0
 N8S  CONST_73  H5    C13  C12  C11   180.00   0.0  0
 N8S  CONST_74  H15   C37  N36  C11   180.00   0.0  0
 N8S  CONST_75  H13   C31  C30  C29   180.00   0.0  0
 N8S  CONST_76  H11   C29  C30  C31   180.00   0.0  0
 N8S  CONST_77  C12   C14  N16  C17   180.00   0.0  0
 N8S  CONST_82  H19   N40  C39  C10   180.00   0.0  0
 N8S  CONST_83  H20   N40  C39  C10     0.00   0.0  0
 N8S  CONST_84  H18   N24  C21  C20   180.00   0.0  0
 N8S  CONST_86  O15   C14  N16  C17     0.00   0.0  0
 N8S  Var_01    O15   C14  C12  C13    -5.39  30.0  2
 N8S  Var_02    C28   S25  N24  C21   -77.77  30.0  1
 N8S  Var_03    O27   S25  C28  C29  -124.57  30.0  3
 N8S  Var_04    H2    C7   N5   C4   -121.25  30.0  2
 N8S  Var_05    H7    C1   C2   C3    161.62  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
 N8S  plan-1  C4    0.020
 N8S  plan-1  C7    0.020
 N8S  plan-1  C8    0.020
 N8S  plan-1  C1    0.020
 N8S  plan-1  C2    0.020
 N8S  plan-1  C3    0.020
 N8S  plan-1  N5    0.020
 N8S  plan-1  N6    0.020
 N8S  plan-1  H1    0.020
 N8S  plan-2  C17   0.020
 N8S  plan-2  C20   0.020
 N8S  plan-2  C21   0.020
 N8S  plan-2  C22   0.020
 N8S  plan-2  C18   0.020
 N8S  plan-2  C19   0.020
 N8S  plan-2  F23   0.020
 N8S  plan-2  N16   0.020
 N8S  plan-2  N24   0.020
 N8S  plan-2  CL35  0.020
 N8S  plan-2  H6    0.020
 N8S  plan-2  H10   0.020
 N8S  plan-3  C28   0.020
 N8S  plan-3  C29   0.020
 N8S  plan-3  C30   0.020
 N8S  plan-3  C31   0.020
 N8S  plan-3  C32   0.020
 N8S  plan-3  C33   0.020
 N8S  plan-3  F34   0.020
 N8S  plan-3  S25   0.020
 N8S  plan-3  H11   0.020
 N8S  plan-3  H12   0.020
 N8S  plan-3  H13   0.020
 N8S  plan-3  H14   0.020
 N8S  plan-4  C8    0.020
 N8S  plan-4  C10   0.020
 N8S  plan-4  C13   0.020
 N8S  plan-4  C11   0.020
 N8S  plan-4  C12   0.020
 N8S  plan-4  C14   0.020
 N8S  plan-4  C3    0.020
 N8S  plan-4  C37   0.020
 N8S  plan-4  C39   0.020
 N8S  plan-4  C9    0.020
 N8S  plan-4  N36   0.020
 N8S  plan-4  N38   0.020
 N8S  plan-4  N40   0.020
 N8S  plan-4  H5    0.020
 N8S  plan-4  H15   0.020
 N8S  plan-4  H16   0.020
 N8S  plan-5  C17   0.020
 N8S  plan-5  C12   0.020
 N8S  plan-5  C14   0.020
 N8S  plan-5  N16   0.020
 N8S  plan-5  O15   0.020
 N8S  plan-5  H17   0.020
 N8S  plan-6  C21   0.020
 N8S  plan-6  N24   0.020
 N8S  plan-6  S25   0.020
 N8S  plan-6  H18   0.020
 N8S  plan-7  C39   0.020
 N8S  plan-7  N40   0.020
 N8S  plan-7  H19   0.020
 N8S  plan-7  H20   0.020

