# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 01:40:30 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 4'-fluoro-N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]biphenyl-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4
#
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
 N3B  N3B  4'-fluoro-N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]biphenyl-4-carboxamide  ligand  60  38  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N3B
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
 N3B  C1   C  CR16   0  -0.396   -8.6260   3.0282   0.8903
 N3B  C2   C  CR6    0   0.521   -9.7583   2.3568   0.4715
 N3B  C3   C  CR16   0  -0.396   -9.6875   1.1745  -0.2397
 N3B  C4   C  CR16   0  -0.289   -8.4386   0.6514  -0.5345
 N3B  C5   C  CR6    0   0.078   -7.2694   1.2968  -0.1281
 N3B  C6   C  CR16   0  -0.289   -7.3856   2.4914   0.5847
 N3B  F7   F  F      0  -0.312  -10.9631   2.8672   0.7665
 N3B  C8   C  CR6    0   0.102   -5.9441   0.7284  -0.4353
 N3B  C9   C  CR16   0  -0.299   -4.8578   1.5567  -0.7279
 N3B  C10  C  CR16   0  -0.241   -3.6129   1.0247  -1.0058
 N3B  C11  C  CR6    0  -0.050   -3.4139  -0.3544  -0.9841
 N3B  C12  C  CR16   0  -0.262   -4.4945  -1.1888  -0.7059
 N3B  C13  C  CR16   0  -0.296   -5.7414  -0.6523  -0.4377
 N3B  C14  C  C      0   0.582   -2.0576  -0.8697  -1.2932
 N3B  O15  O  O      0  -0.426   -1.2346  -0.2335  -1.9155
 N3B  N16  N  NC1    0  -0.831   -1.7770  -2.1263  -0.8143
 N3B  S17  S  S      0   1.398   -0.3314  -2.9295  -1.1134
 N3B  C18  C  CR6    0  -0.245    0.9052  -1.9587  -0.3407
 N3B  C19  C  CR16   0  -0.273    1.1333  -2.1190   1.0051
 N3B  C20  C  CR6    0   0.211    2.1076  -1.3617   1.6448
 N3B  C21  C  CR6    0   0.434    2.8916  -0.4042   0.9316
 N3B  C22  C  CR16   0  -0.371    2.6259  -0.2969  -0.4593
 N3B  C23  C  CR16   0  -0.182    1.6655  -1.0436  -1.0794
 N3B  O24  O  OS     0  -0.622   -0.0971  -2.9394  -2.5407
 N3B  O25  O  OS     0  -0.639   -0.4890  -4.1736  -0.3839
 N3B  N26  N  N      1   0.352    2.2822  -1.6009   3.0498
 N3B  O27  O  O     -1  -0.384    1.5733  -2.4143   3.5967
 N3B  O28  O  O      0  -0.415    3.1407  -0.9769   3.6484
 N3B  N29  N  NH1    0  -0.671    3.8261   0.3667   1.4856
 N3B  C30  C  CH2    0  -0.249    4.6104   1.3473   0.7648
 N3B  C31  C  CH2    0  -0.649    5.4730   2.1184   1.7508
 N3B  S32  S  S2     0   0.064    6.4958   3.3635   0.9403
 N3B  C33  C  CR6    0  -0.115    7.6989   2.4239   0.0481
 N3B  C34  C  CR16   0  -0.253    8.0588   1.1158   0.3615
 N3B  C35  C  CR16   0  -0.241    9.0486   0.4748  -0.3722
 N3B  C36  C  CR16   0  -0.267    9.6999   1.1301  -1.4074
 N3B  C37  C  CR16   0  -0.241    9.3469   2.4385  -1.7129
 N3B  C38  C  CR16   0  -0.263    8.3479   3.0810  -0.9978
 N3B  HA1  H  HCR6   0   0.284   -8.7079   3.9482   1.4539
 N3B  HA2  H  HCR6   0   0.284  -10.5895   0.6715  -0.5624
 N3B  HB1  H  HCR6   0   0.270   -8.3819  -0.2653  -1.1076
 N3B  HB2  H  HCR6   0   0.270   -6.4986   3.0061   0.9309
 N3B  HC1  H  HCR6   0   0.266   -4.9885   2.6306  -0.7586
 N3B  HD1  H  HCR6   0   0.269   -2.7896   1.6878  -1.2356
 N3B  HD2  H  HCR6   0   0.269   -4.3903  -2.2663  -0.7097
 N3B  HC2  H  HCR6   0   0.268   -6.5600  -1.3226  -0.2105
 N3B  H47  H  HNC1   0   0.449   -2.3794  -2.5762  -0.1360
 N3B  HG   H  HCR6   0   0.321    0.5620  -2.8341   1.5798
 N3B  HF   H  HCR6   0   0.305    3.2019   0.3930  -1.0576
 N3B  HE   H  HCR6   0   0.297    1.5111  -0.9238  -2.1418
 N3B  H51  H  HNH1   0   0.423    4.0081   0.2364   2.4681
 N3B  HH1  H  HCH2   0   0.259    5.2371   0.8558   0.0145
 N3B  HH2  H  HCH2   0   0.265    3.9582   2.0483   0.2392
 N3B  HI1  H  HCH2   0   0.316    4.8454   2.6862   2.4400
 N3B  HI2  H  HCH2   0   0.294    6.0899   1.4527   2.3559
 N3B  HJ1  H  HCR6   0   0.267    7.5821   0.5810   1.1724
 N3B  HK1  H  HCR6   0   0.263    9.3124  -0.5448  -0.1229
 N3B  HL   H  HCR6   0   0.259   10.4726   0.6256  -1.9720
 N3B  HK2  H  HCR6   0   0.262    9.8428   2.9634  -2.5190
 N3B  HJ2  H  HCR6   0   0.266    8.0705   4.0957  -1.2563

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
 N3B  C1   C2   aromatic  1.381  0.020  1.381
 N3B  C1   C6   aromatic  1.386  0.020  1.386
 N3B  C1   HA1  single    0.930  0.020  1.080
 N3B  C2   C3   aromatic  1.382  0.020  1.382
 N3B  C2   F7   single    1.341  0.020  1.341
 N3B  C3   C4   aromatic  1.386  0.020  1.386
 N3B  C3   HA2  single    0.930  0.020  1.080
 N3B  C4   C5   aromatic  1.396  0.020  1.396
 N3B  C4   HB1  single    0.930  0.020  1.080
 N3B  C5   C6   aromatic  1.396  0.020  1.396
 N3B  C5   C8   single    1.474  0.020  1.474
 N3B  C6   HB2  single    0.930  0.020  1.080
 N3B  C8   C9   aromatic  1.397  0.020  1.397
 N3B  C8   C13  aromatic  1.395  0.020  1.395
 N3B  C9   C10  aromatic  1.382  0.020  1.382
 N3B  C9   HC1  single    0.930  0.020  1.080
 N3B  C10  C11  aromatic  1.394  0.020  1.394
 N3B  C10  HD1  single    0.930  0.020  1.080
 N3B  C11  C12  aromatic  1.393  0.020  1.393
 N3B  C11  C14  single    1.483  0.020  1.483
 N3B  C12  C13  aromatic  1.384  0.020  1.384
 N3B  C12  HD2  single    0.930  0.020  1.080
 N3B  C13  HC2  single    0.930  0.020  1.080
 N3B  C14  O15  double    1.212  0.020  1.212
 N3B  C14  N16  single    1.374  0.020  1.374
 N3B  N16  S17  single    1.681  0.020  1.681
 N3B  N16  H47  single    0.860  0.020  1.020
 N3B  S17  C18  single    1.752  0.020  1.752
 N3B  S17  O24  double    1.446  0.020  1.446
 N3B  S17  O25  double    1.451  0.020  1.451
 N3B  C18  C19  aromatic  1.374  0.020  1.374
 N3B  C18  C23  aromatic  1.400  0.020  1.400
 N3B  C19  C20  aromatic  1.390  0.020  1.390
 N3B  C19  HG   single    0.930  0.020  1.080
 N3B  C20  C21  aromatic  1.428  0.020  1.428
 N3B  C20  N26  single    1.436  0.020  1.436
 N3B  C21  C22  aromatic  1.420  0.020  1.420
 N3B  C21  N29  single    1.332  0.020  1.332
 N3B  C22  C23  aromatic  1.365  0.020  1.365
 N3B  C22  HF   single    0.930  0.020  1.080
 N3B  C23  HE   single    0.930  0.020  1.080
 N3B  N26  O27  single    1.210  0.020  1.210
 N3B  N26  O28  double    1.218  0.020  1.218
 N3B  N29  C30  single    1.448  0.020  1.448
 N3B  N29  H51  single    0.860  0.020  1.020
 N3B  C30  C31  single    1.520  0.020  1.520
 N3B  C30  HH1  single    0.970  0.020  1.090
 N3B  C30  HH2  single    0.970  0.020  1.090
 N3B  C31  S32  single    1.804  0.020  1.804
 N3B  C31  HI1  single    0.970  0.020  1.090
 N3B  C31  HI2  single    0.970  0.020  1.090
 N3B  S32  C33  single    1.768  0.020  1.768
 N3B  C33  C34  aromatic  1.392  0.020  1.392
 N3B  C33  C38  aromatic  1.395  0.020  1.395
 N3B  C34  C35  aromatic  1.389  0.020  1.389
 N3B  C34  HJ1  single    0.930  0.020  1.080
 N3B  C35  C36  aromatic  1.388  0.020  1.388
 N3B  C35  HK1  single    0.930  0.020  1.080
 N3B  C36  C37  aromatic  1.389  0.020  1.389
 N3B  C36  HL   single    0.930  0.020  1.080
 N3B  C37  C38  aromatic  1.386  0.020  1.386
 N3B  C37  HK2  single    0.930  0.020  1.080
 N3B  C38  HJ2  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
 N3B  HA1  C1   C6   120.80  3.000
 N3B  HA1  C1   C2   120.60  3.000
 N3B  C6   C1   C2   118.59  3.000
 N3B  F7   C2   C3   119.01  3.000
 N3B  F7   C2   C1   118.99  3.000
 N3B  C3   C2   C1   122.00  3.000
 N3B  HA2  C3   C4   120.82  3.000
 N3B  HA2  C3   C2   120.57  3.000
 N3B  C4   C3   C2   118.60  3.000
 N3B  HB1  C4   C5   120.12  3.000
 N3B  HB1  C4   C3   118.65  3.000
 N3B  C5   C4   C3   121.23  3.000
 N3B  C8   C5   C6   120.74  3.000
 N3B  C8   C5   C4   120.93  3.000
 N3B  C6   C5   C4   118.33  3.000
 N3B  HB2  C6   C5   120.14  3.000
 N3B  HB2  C6   C1   118.60  3.000
 N3B  C5   C6   C1   121.24  3.000
 N3B  C13  C8   C9   118.25  3.000
 N3B  C13  C8   C5   120.82  3.000
 N3B  C9   C8   C5   120.93  3.000
 N3B  HC1  C9   C10  119.01  3.000
 N3B  HC1  C9   C8   120.03  3.000
 N3B  C10  C9   C8   120.95  3.000
 N3B  HD1  C10  C11  120.08  3.000
 N3B  HD1  C10  C9   119.49  3.000
 N3B  C11  C10  C9   120.43  3.000
 N3B  C14  C11  C12  122.87  3.000
 N3B  C14  C11  C10  118.10  3.000
 N3B  C12  C11  C10  119.01  3.000
 N3B  HD2  C12  C13  118.25  3.000
 N3B  HD2  C12  C11  121.38  3.000
 N3B  C13  C12  C11  120.36  3.000
 N3B  HC2  C13  C12  118.83  3.000
 N3B  HC2  C13  C8   120.18  3.000
 N3B  C12  C13  C8   120.99  3.000
 N3B  N16  C14  O15  121.35  3.000
 N3B  N16  C14  C11  115.59  3.000
 N3B  O15  C14  C11  123.06  3.000
 N3B  H47  N16  S17  114.75  3.000
 N3B  H47  N16  C14  121.22  3.000
 N3B  S17  N16  C14  123.42  3.000
 N3B  O25  S17  O24  120.52  3.000
 N3B  O25  S17  C18  109.27  3.000
 N3B  O24  S17  C18  108.95  3.000
 N3B  O25  S17  N16  103.11  3.000
 N3B  O24  S17  N16  108.56  3.000
 N3B  C18  S17  N16  105.30  3.000
 N3B  C23  C18  C19  120.18  3.000
 N3B  C23  C18  S17  120.84  3.000
 N3B  C19  C18  S17  118.98  3.000
 N3B  HG   C19  C20  119.10  3.000
 N3B  HG   C19  C18  120.67  3.000
 N3B  C20  C19  C18  120.23  3.000
 N3B  N26  C20  C21  122.24  3.000
 N3B  N26  C20  C19  116.42  3.000
 N3B  C21  C20  C19  121.34  3.000
 N3B  N29  C21  C22  119.67  3.000
 N3B  N29  C21  C20  124.43  3.000
 N3B  C22  C21  C20  115.91  3.000
 N3B  HF   C22  C23  118.23  3.000
 N3B  HF   C22  C21  119.42  3.000
 N3B  C23  C22  C21  122.35  3.000
 N3B  HE   C23  C22  119.11  3.000
 N3B  HE   C23  C18  120.91  3.000
 N3B  C22  C23  C18  119.98  3.000
 N3B  O28  N26  O27  122.36  3.000
 N3B  O28  N26  C20  118.76  3.000
 N3B  O27  N26  C20  118.89  3.000
 N3B  H51  N29  C30  118.37  3.000
 N3B  H51  N29  C21  117.22  3.000
 N3B  C30  N29  C21  124.39  3.000
 N3B  HH2  C30  HH1  107.47  3.000
 N3B  HH2  C30  C31  108.99  3.000
 N3B  HH1  C30  C31  110.34  3.000
 N3B  HH2  C30  N29  110.54  3.000
 N3B  HH1  C30  N29  110.33  3.000
 N3B  C31  C30  N29  109.15  3.000
 N3B  HI2  C31  HI1  107.00  3.000
 N3B  HI2  C31  S32  110.48  3.000
 N3B  HI1  C31  S32  104.52  3.000
 N3B  HI2  C31  C30  111.79  3.000
 N3B  HI1  C31  C30  110.31  3.000
 N3B  S32  C31  C30  112.36  3.000
 N3B  C33  S32  C31  104.22  3.000
 N3B  C38  C33  C34  119.40  3.000
 N3B  C38  C33  S32  116.39  3.000
 N3B  C34  C33  S32  124.16  3.000
 N3B  HJ1  C34  C35  118.80  3.000
 N3B  HJ1  C34  C33  121.28  3.000
 N3B  C35  C34  C33  119.93  3.000
 N3B  HK1  C35  C36  120.16  3.000
 N3B  HK1  C35  C34  119.14  3.000
 N3B  C36  C35  C34  120.71  3.000
 N3B  HL   C36  C37  120.40  3.000
 N3B  HL   C36  C35  120.29  3.000
 N3B  C37  C36  C35  119.31  3.000
 N3B  HK2  C37  C38  119.31  3.000
 N3B  HK2  C37  C36  120.28  3.000
 N3B  C38  C37  C36  120.41  3.000
 N3B  HJ2  C38  C37  119.71  3.000
 N3B  HJ2  C38  C33  120.06  3.000
 N3B  C37  C38  C33  120.23  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
 N3B  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 N3B  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 N3B  CONST_03  C8   C5   C6   C1   180.00   0.0  0
 N3B  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 N3B  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 N3B  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 N3B  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 N3B  CONST_08  C8   C5   C4   C3   180.00   0.0  0
 N3B  CONST_11  C10  C9   C8   C5   180.00   0.0  0
 N3B  CONST_12  C12  C13  C8   C5   180.00   0.0  0
 N3B  CONST_15  C11  C10  C9   C8     0.00   0.0  0
 N3B  CONST_16  C11  C12  C13  C8     0.00   0.0  0
 N3B  CONST_17  C12  C13  C8   C9     0.00   0.0  0
 N3B  CONST_18  C12  C11  C10  C9     0.00   0.0  0
 N3B  CONST_19  C13  C8   C9   C10    0.00   0.0  0
 N3B  CONST_20  C13  C12  C11  C10    0.00   0.0  0
 N3B  CONST_21  C21  C20  C19  C18    0.00   0.0  0
 N3B  CONST_22  C21  C22  C23  C18    0.00   0.0  0
 N3B  CONST_23  C22  C23  C18  C19    0.00   0.0  0
 N3B  CONST_24  C22  C21  C20  C19    0.00   0.0  0
 N3B  CONST_25  C23  C18  C19  C20    0.00   0.0  0
 N3B  CONST_26  C23  C22  C21  C20    0.00   0.0  0
 N3B  CONST_27  C36  C35  C34  C33    0.00   0.0  0
 N3B  CONST_28  C36  C37  C38  C33    0.00   0.0  0
 N3B  CONST_29  C37  C38  C33  C34    0.00   0.0  0
 N3B  CONST_30  C37  C36  C35  C34    0.00   0.0  0
 N3B  CONST_31  C38  C33  C34  C35    0.00   0.0  0
 N3B  CONST_32  C38  C37  C36  C35    0.00   0.0  0
 N3B  CONST_33  F7   C2   C3   C4   180.00   0.0  0
 N3B  CONST_34  F7   C2   C1   C6   180.00   0.0  0
 N3B  CONST_35  C14  C11  C10  C9   180.00   0.0  0
 N3B  CONST_36  C14  C11  C12  C13  180.00   0.0  0
 N3B  CONST_37  C20  C19  C18  S17  180.00   0.0  0
 N3B  CONST_38  C22  C23  C18  S17  180.00   0.0  0
 N3B  CONST_39  N26  C20  C19  C18  180.00   0.0  0
 N3B  CONST_40  N29  C21  C20  C19  180.00   0.0  0
 N3B  CONST_41  N26  C20  C21  C22  180.00   0.0  0
 N3B  CONST_42  N29  C21  C22  C23  180.00   0.0  0
 N3B  CONST_43  C35  C34  C33  S32  180.00   0.0  0
 N3B  CONST_44  C37  C38  C33  S32  180.00   0.0  0
 N3B  CONST_45  HA2  C3   C2   C1   180.00   0.0  0
 N3B  CONST_46  HB2  C6   C1   C2   180.00   0.0  0
 N3B  CONST_47  HB1  C4   C3   C2   180.00   0.0  0
 N3B  CONST_48  HA1  C1   C2   C3   180.00   0.0  0
 N3B  CONST_49  HC1  C9   C8   C5     0.00   0.0  0
 N3B  CONST_50  HC2  C13  C8   C5     0.00   0.0  0
 N3B  CONST_51  HD1  C10  C9   C8   180.00   0.0  0
 N3B  CONST_52  HD2  C12  C13  C8   180.00   0.0  0
 N3B  CONST_53  HF   C22  C23  C18  180.00   0.0  0
 N3B  CONST_54  HE   C23  C18  C19  180.00   0.0  0
 N3B  CONST_55  HG   C19  C20  C21  180.00   0.0  0
 N3B  CONST_56  HK1  C35  C34  C33  180.00   0.0  0
 N3B  CONST_57  HK2  C37  C38  C33  180.00   0.0  0
 N3B  CONST_58  HJ2  C38  C33  C34  180.00   0.0  0
 N3B  CONST_59  HL   C36  C35  C34  180.00   0.0  0
 N3B  CONST_60  HJ1  C34  C35  C36  180.00   0.0  0
 N3B  CONST_61  O27  N26  C20  C19    0.00   0.0  0
 N3B  CONST_62  O28  N26  C20  C19  180.00   0.0  0
 N3B  CONST_63  C30  N29  C21  C20  180.00   0.0  0
 N3B  CONST_64  O27  N26  C20  C21  180.00   0.0  0
 N3B  CONST_65  O28  N26  C20  C21    0.00   0.0  0
 N3B  CONST_66  C30  N29  C21  C22    0.00   0.0  0
 N3B  CONST_67  H51  N29  C21  C20    0.00   0.0  0
 N3B  CONST_68  S17  N16  C14  C11  180.00   0.0  0
 N3B  CONST_69  H47  N16  C14  C11    0.00   0.0  0
 N3B  CONST_70  S17  N16  C14  O15    0.00   0.0  0
 N3B  Var_01    O15  C14  C11  C10  -21.62  30.0  2
 N3B  Var_02    C19  C18  S17  N16   82.95  30.0  2
 N3B  Var_03    C34  C33  S32  C31  -22.49  30.0  2
 N3B  Var_04    C18  S17  N16  C14   63.89  30.0  3
 N3B  Var_05    C31  C30  N29  C21  174.63  30.0  3
 N3B  Var_06    HI1  C31  S32  C33  170.21  30.0  1
 N3B  Var_07    S32  C31  C30  N29  179.74  30.0  3

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
 N3B  plan-1  C1   0.020
 N3B  plan-1  C2   0.020
 N3B  plan-1  C3   0.020
 N3B  plan-1  C4   0.020
 N3B  plan-1  C5   0.020
 N3B  plan-1  C6   0.020
 N3B  plan-1  F7   0.020
 N3B  plan-1  C8   0.020
 N3B  plan-1  HA1  0.020
 N3B  plan-1  HA2  0.020
 N3B  plan-1  HB1  0.020
 N3B  plan-1  HB2  0.020
 N3B  plan-2  C5   0.020
 N3B  plan-2  C8   0.020
 N3B  plan-2  C9   0.020
 N3B  plan-2  C10  0.020
 N3B  plan-2  C11  0.020
 N3B  plan-2  C12  0.020
 N3B  plan-2  C13  0.020
 N3B  plan-2  C14  0.020
 N3B  plan-2  HC1  0.020
 N3B  plan-2  HD1  0.020
 N3B  plan-2  HD2  0.020
 N3B  plan-2  HC2  0.020
 N3B  plan-3  S17  0.020
 N3B  plan-3  C18  0.020
 N3B  plan-3  C19  0.020
 N3B  plan-3  C20  0.020
 N3B  plan-3  C21  0.020
 N3B  plan-3  C22  0.020
 N3B  plan-3  C23  0.020
 N3B  plan-3  N26  0.020
 N3B  plan-3  N29  0.020
 N3B  plan-3  HG   0.020
 N3B  plan-3  HF   0.020
 N3B  plan-3  HE   0.020
 N3B  plan-4  S32  0.020
 N3B  plan-4  C33  0.020
 N3B  plan-4  C34  0.020
 N3B  plan-4  C35  0.020
 N3B  plan-4  C36  0.020
 N3B  plan-4  C37  0.020
 N3B  plan-4  C38  0.020
 N3B  plan-4  HJ1  0.020
 N3B  plan-4  HK1  0.020
 N3B  plan-4  HL   0.020
 N3B  plan-4  HK2  0.020
 N3B  plan-4  HJ2  0.020
 N3B  plan-5  C11  0.020
 N3B  plan-5  C14  0.020
 N3B  plan-5  O15  0.020
 N3B  plan-5  N16  0.020
 N3B  plan-5  S17  0.020
 N3B  plan-5  H47  0.020
 N3B  plan-6  C20  0.020
 N3B  plan-6  N26  0.020
 N3B  plan-6  O27  0.020
 N3B  plan-6  O28  0.020
 N3B  plan-7  C21  0.020
 N3B  plan-7  N29  0.020
 N3B  plan-7  C30  0.020
 N3B  plan-7  H51  0.020

