# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 18:46:48 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[C@@H]4C3)cc2Cl)c1C
#
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
 BXN  BXN  4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide  ligand  66  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BXN
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
 BXN  C10  C   CH3   0  -0.523  -4.9254  -0.6098  -2.2945
 BXN  C15  C   CR6   0  -0.015  -1.5254  -2.2094  -0.2259
 BXN  C17  C   CR16  0  -0.249  -0.1839  -2.3665   0.0671
 BXN  C21  C   CH2   0  -0.251   4.1289  -0.8039   1.0251
 BXN  C24  C   CH2   0  -0.315   5.7545   1.3820  -1.5554
 BXN  C26  C   CH2   0  -0.278   8.1215   0.7538  -1.3203
 BXN  C28  C   CH2   0  -0.450   8.4175   1.6315   0.9387
 BXN  C02  C   CR5   0   0.312  -4.4400   2.0695  -0.3377
 BXN  C06  C   CR5   0   0.464  -2.4179   1.5186  -1.0969
 BXN  C07  C   CH3   0  -0.744  -1.2021   0.8795  -1.6561
 BXN  C08  C   CR5   0  -0.057  -3.6831   1.0036  -0.8695
 BXN  C14  C   CR6   0  -0.118  -2.3600  -1.4000   0.5559
 BXN  C18  C   CR6   0   0.129   0.3859  -1.6968   1.1408
 BXN  C19  C   CH2   0  -0.514   1.8519  -1.8132   1.4287
 BXN  C23  C   CH2   0  -0.302   5.0369   0.1602  -0.9951
 BXN  C27  C   CH2   0  -0.487   9.1074   0.7785  -0.1385
 BXN  C29  C   CH1   0  -0.117   6.9504   1.6206   0.5298
 BXN  C30  C   CH2   0  -0.274   6.2038   0.4018   1.0688
 BXN  C31  C   CR16  0  -0.246  -0.4124  -0.8435   1.8872
 BXN  C32  C   CR6   0  -0.034  -1.7598  -0.6887   1.6014
 BXN  N03  N   N     0  -0.313  -3.6885   3.1468  -0.2482
 BXN  N04  N   NR5   0  -0.328  -2.4794   2.7999  -0.7070
 BXN  N09  N   N     0  -0.692  -4.0824  -0.3196  -1.1381
 BXN  N22  N   NT    0  -0.428   4.8973   0.2805   0.4462
 BXN  N25  N   NT    0  -0.421   7.0302   1.6385  -0.9228
 BXN  O12  O   OS    0  -0.639  -4.5715  -2.6241  -0.2485
 BXN  O13  O   OS    0  -0.620  -4.7935  -0.7149   1.3049
 BXN  S11  S   S     0   1.378  -4.1106  -1.3161   0.1777
 BXN  CL2  CL  CL    0  -0.072  -2.5863   0.4771   2.5656
 BXN  H1   H   HCH3  0   0.261  -4.5214  -0.0537  -3.1369
 BXN  H2   H   HCH3  0   0.261  -4.8837  -1.6670  -2.5409
 BXN  H3   H   HCH3  0   0.241  -5.9666  -0.3188  -2.1470
 BXN  H4   H   HCR6  0   0.287   0.4262  -3.0050  -0.5582
 BXN  H5   H   HCH2  0   0.233   2.2693   0.2657   1.0141
 BXN  H6   H   HCH2  0   0.237   2.4628  -0.8036  -0.3649
 BXN  H7   H   HCH2  0   0.229   4.2518  -0.7568   2.1112
 BXN  H8   H   HCH2  0   0.190   4.5160  -1.7900   0.7124
 BXN  H10  H   HCH2  0   0.225   5.1099   2.2562  -1.4163
 BXN  H11  H   HCH2  0   0.225   8.5717   1.1140  -2.2492
 BXN  H12  H   HCH2  0   0.205   7.7892  -0.2746  -1.5139
 BXN  H13  H   HCH2  0   0.233   8.5754   1.2460   1.9473
 BXN  H14  H   HCH2  0   0.239   8.7941   2.6553   0.9205
 BXN  H21  H   HCH3  0   0.271  -0.7582   1.4840  -2.4476
 BXN  H22  H   HCH3  0   0.253  -0.4377   0.7260  -0.8911
 BXN  H23  H   HCH3  0   0.259  -1.4529  -0.0885  -2.0832
 BXN  H24  H   HCH2  0   0.258   2.2136  -2.7944   1.1125
 BXN  H25  H   HCH2  0   0.257   2.0204  -1.7432   2.5059
 BXN  H26  H   HCH2  0   0.238   4.0513   0.0930  -1.4586
 BXN  H27  H   HCH2  0   0.191   5.5761  -0.7642  -1.2695
 BXN  H28  H   HCH2  0   0.235   9.2938  -0.2322   0.2247
 BXN  H29  H   HCH2  0   0.241  10.0735   1.1955  -0.4216
 BXN  H30  H   HCH1  0   0.231   6.4245   2.5190   0.8730
 BXN  H31  H   HCH2  0   0.188   6.8137  -0.5106   0.9266
 BXN  H32  H   HCH2  0   0.236   6.0703   0.5195   2.1479
 BXN  H33  H   HCR6  0   0.287   0.0186  -0.2818   2.7058
 BXN  CL1  CL  CL    0  -0.071  -2.0792  -2.9819  -1.6673
 BXN  C20  C   CH2   0  -0.442   2.6413  -0.7165   0.7098
 BXN  C01  C   CH3   0  -0.732  -5.8664   2.0814   0.0875
 BXN  C05  C   CH3   0  -0.521  -1.3988   3.7546  -0.6706
 BXN  H9   H   HCH2  0   0.235   5.9013   1.2658  -2.6316
 BXN  H15  H   HCH3  0   0.254  -5.9751   1.7270   1.1122
 BXN  H16  H   HCH3  0   0.245  -6.2735   3.0900   0.0370
 BXN  H17  H   HCH3  0   0.241  -6.4772   1.4376  -0.5435
 BXN  H18  H   HCH3  0   0.256  -0.8016   3.6426   0.2344
 BXN  H19  H   HCH3  0   0.257  -0.7520   3.6270  -1.5353
 BXN  H20  H   HCH3  0   0.269  -1.8193   4.7556  -0.6955

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
 BXN  C01  C02  single    1.488  0.020  1.488
 BXN  N03  C02  aromatic  1.317  0.020  1.317
 BXN  N03  N04  aromatic  1.339  0.020  1.339
 BXN  C02  C08  aromatic  1.411  0.020  1.411
 BXN  N04  C05  single    1.442  0.020  1.442
 BXN  N04  C06  aromatic  1.341  0.020  1.341
 BXN  C08  C06  aromatic  1.385  0.020  1.385
 BXN  C08  N09  single    1.408  0.020  1.408
 BXN  C10  N09  single    1.460  0.020  1.460
 BXN  C06  C07  single    1.483  0.020  1.483
 BXN  N09  S11  single    1.651  0.020  1.651
 BXN  O12  S11  double    1.451  0.020  1.451
 BXN  S11  O13  double    1.449  0.020  1.449
 BXN  S11  C14  single    1.793  0.020  1.793
 BXN  CL2  C32  single    1.724  0.020  1.724
 BXN  C14  C32  aromatic  1.400  0.020  1.400
 BXN  C14  C15  aromatic  1.401  0.020  1.401
 BXN  CL1  C15  single    1.727  0.020  1.727
 BXN  C32  C31  aromatic  1.386  0.020  1.386
 BXN  C15  C17  aromatic  1.382  0.020  1.382
 BXN  C31  C18  aromatic  1.387  0.020  1.387
 BXN  C17  C18  aromatic  1.388  0.020  1.388
 BXN  C18  C19  single    1.498  0.020  1.498
 BXN  C29  C30  single    1.528  0.020  1.528
 BXN  C29  C28  single    1.523  0.020  1.523
 BXN  C29  N25  single    1.455  0.020  1.455
 BXN  C21  N22  single    1.450  0.020  1.450
 BXN  C21  C20  single    1.523  0.020  1.523
 BXN  C30  N22  single    1.452  0.020  1.452
 BXN  C28  C27  single    1.538  0.020  1.538
 BXN  N22  C23  single    1.453  0.020  1.453
 BXN  N25  C24  single    1.447  0.020  1.447
 BXN  N25  C26  single    1.460  0.020  1.460
 BXN  C24  C23  single    1.524  0.020  1.524
 BXN  C19  C20  single    1.531  0.020  1.531
 BXN  C27  C26  single    1.539  0.020  1.539
 BXN  C10  H1   single    0.970  0.020  1.090
 BXN  C10  H2   single    0.970  0.020  1.090
 BXN  C10  H3   single    0.970  0.020  1.090
 BXN  C17  H4   single    0.930  0.020  1.080
 BXN  C20  H5   single    0.970  0.020  1.090
 BXN  C20  H6   single    0.970  0.020  1.090
 BXN  C21  H7   single    0.970  0.020  1.090
 BXN  C21  H8   single    0.970  0.020  1.090
 BXN  C24  H9   single    0.970  0.020  1.090
 BXN  C24  H10  single    0.970  0.020  1.090
 BXN  C26  H11  single    0.970  0.020  1.090
 BXN  C26  H12  single    0.970  0.020  1.090
 BXN  C28  H13  single    0.970  0.020  1.090
 BXN  C28  H14  single    0.970  0.020  1.090
 BXN  C01  H15  single    0.970  0.020  1.090
 BXN  C01  H16  single    0.970  0.020  1.090
 BXN  C01  H17  single    0.970  0.020  1.090
 BXN  C05  H18  single    0.970  0.020  1.090
 BXN  C05  H19  single    0.970  0.020  1.090
 BXN  C05  H20  single    0.970  0.020  1.090
 BXN  C07  H21  single    0.970  0.020  1.090
 BXN  C07  H22  single    0.970  0.020  1.090
 BXN  C07  H23  single    0.970  0.020  1.090
 BXN  C19  H24  single    0.970  0.020  1.090
 BXN  C19  H25  single    0.970  0.020  1.090
 BXN  C23  H26  single    0.970  0.020  1.090
 BXN  C23  H27  single    0.970  0.020  1.090
 BXN  C27  H28  single    0.970  0.020  1.090
 BXN  C27  H29  single    0.970  0.020  1.090
 BXN  C29  H30  single    0.970  0.020  1.090
 BXN  C30  H31  single    0.970  0.020  1.090
 BXN  C30  H32  single    0.970  0.020  1.090
 BXN  C31  H33  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
 BXN  H3   C10  H2   109.07  3.000
 BXN  H3   C10  H1   108.84  3.000
 BXN  H2   C10  H1   107.92  3.000
 BXN  H3   C10  N09  113.01  3.000
 BXN  H2   C10  N09  110.54  3.000
 BXN  H1   C10  N09  107.31  3.000
 BXN  CL1  C15  C14  122.22  3.000
 BXN  CL1  C15  C17  115.94  3.000
 BXN  C14  C15  C17  121.72  3.000
 BXN  H4   C17  C18  120.02  3.000
 BXN  H4   C17  C15  119.47  3.000
 BXN  C18  C17  C15  120.51  3.000
 BXN  H8   C21  H7   106.27  3.000
 BXN  H8   C21  N22  111.66  3.000
 BXN  H7   C21  N22  107.74  3.000
 BXN  H8   C21  C20  109.56  3.000
 BXN  H7   C21  C20  108.22  3.000
 BXN  N22  C21  C20  113.08  3.000
 BXN  H10  C24  H9   106.81  3.000
 BXN  H10  C24  N25  108.78  3.000
 BXN  H9   C24  N25  109.34  3.000
 BXN  H10  C24  C23  108.44  3.000
 BXN  H9   C24  C23  109.89  3.000
 BXN  N25  C24  C23  113.37  3.000
 BXN  H12  C26  H11  106.46  3.000
 BXN  H12  C26  N25  112.92  3.000
 BXN  H11  C26  N25  109.84  3.000
 BXN  H12  C26  C27  110.14  3.000
 BXN  H11  C26  C27  112.53  3.000
 BXN  N25  C26  C27  105.07  3.000
 BXN  H14  C28  H13  107.28  3.000
 BXN  H14  C28  C29  109.55  3.000
 BXN  H13  C28  C29  112.64  3.000
 BXN  H14  C28  C27  110.73  3.000
 BXN  H13  C28  C27  112.75  3.000
 BXN  C29  C28  C27  103.89  3.000
 BXN  N03  C02  C08  109.72  3.000
 BXN  C08  C02  C01  128.88  3.000
 BXN  N03  C02  C01  121.40  3.000
 BXN  N04  C06  C08  105.41  3.000
 BXN  C08  C06  C07  130.60  3.000
 BXN  N04  C06  C07  123.99  3.000
 BXN  H23  C07  H22  108.14  3.000
 BXN  H23  C07  H21  107.59  3.000
 BXN  H22  C07  H21  107.55  3.000
 BXN  H23  C07  C06  110.04  3.000
 BXN  H22  C07  C06  111.73  3.000
 BXN  H21  C07  C06  111.62  3.000
 BXN  N09  C08  C06  125.26  3.000
 BXN  N09  C08  C02  129.02  3.000
 BXN  C06  C08  C02  105.72  3.000
 BXN  S11  C14  C32  123.54  3.000
 BXN  C32  C14  C15  117.06  3.000
 BXN  S11  C14  C15  119.41  3.000
 BXN  C31  C18  C19  120.51  3.000
 BXN  C19  C18  C17  120.86  3.000
 BXN  C31  C18  C17  118.49  3.000
 BXN  H25  C19  H24  106.97  3.000
 BXN  H25  C19  C18  109.60  3.000
 BXN  H24  C19  C18  109.76  3.000
 BXN  H25  C19  C20  109.73  3.000
 BXN  H24  C19  C20  109.68  3.000
 BXN  C18  C19  C20  111.02  3.000
 BXN  H27  C23  H26  106.49  3.000
 BXN  H27  C23  N22  111.26  3.000
 BXN  H26  C23  N22  109.85  3.000
 BXN  H27  C23  C24  110.47  3.000
 BXN  H26  C23  C24  108.57  3.000
 BXN  N22  C23  C24  110.09  3.000
 BXN  H29  C27  H28  106.84  3.000
 BXN  H29  C27  C28  111.57  3.000
 BXN  H28  C27  C28  110.95  3.000
 BXN  H29  C27  C26  112.00  3.000
 BXN  H28  C27  C26  110.52  3.000
 BXN  C28  C27  C26  105.03  3.000
 BXN  H30  C29  N25  109.20  3.000
 BXN  H30  C29  C30  108.00  3.000
 BXN  N25  C29  C30  112.89  3.000
 BXN  H30  C29  C28  111.85  3.000
 BXN  N25  C29  C28  102.43  3.000
 BXN  C30  C29  C28  112.44  3.000
 BXN  H32  C30  H31  106.43  3.000
 BXN  H32  C30  N22  108.80  3.000
 BXN  H31  C30  N22  111.83  3.000
 BXN  H32  C30  C29  108.78  3.000
 BXN  H31  C30  C29  110.07  3.000
 BXN  N22  C30  C29  110.80  3.000
 BXN  H33  C31  C32  119.02  3.000
 BXN  H33  C31  C18  119.82  3.000
 BXN  C32  C31  C18  121.16  3.000
 BXN  CL2  C32  C31  115.23  3.000
 BXN  C31  C32  C14  120.94  3.000
 BXN  CL2  C32  C14  123.77  3.000
 BXN  N04  N03  C02  106.27  3.000
 BXN  N03  N04  C06  112.87  3.000
 BXN  C06  N04  C05  127.27  3.000
 BXN  N03  N04  C05  119.76  3.000
 BXN  S11  N09  C08  114.84  3.000
 BXN  S11  N09  C10  120.09  3.000
 BXN  C08  N09  C10  120.10  3.000
 BXN  C30  N22  C23  110.22  3.000
 BXN  C23  N22  C21  112.65  3.000
 BXN  C30  N22  C21  111.60  3.000
 BXN  C29  N25  C26  107.78  3.000
 BXN  C26  N25  C24  115.63  3.000
 BXN  C29  N25  C24  112.71  3.000
 BXN  O13  S11  O12  116.93  3.000
 BXN  O13  S11  N09  112.19  3.000
 BXN  O12  S11  N09  108.39  3.000
 BXN  O13  S11  C14  108.40  3.000
 BXN  O12  S11  C14  109.27  3.000
 BXN  N09  S11  C14  100.35  3.000
 BXN  H6   C20  H5   106.83  3.000
 BXN  H6   C20  C19  108.69  3.000
 BXN  H5   C20  C19  109.72  3.000
 BXN  H6   C20  C21  111.01  3.000
 BXN  H5   C20  C21  109.04  3.000
 BXN  C19  C20  C21  111.43  3.000
 BXN  H17  C01  H16  108.13  3.000
 BXN  H17  C01  H15  107.26  3.000
 BXN  H16  C01  H15  107.92  3.000
 BXN  H17  C01  C02  111.54  3.000
 BXN  H16  C01  C02  110.64  3.000
 BXN  H15  C01  C02  111.20  3.000
 BXN  H20  C05  H19  108.68  3.000
 BXN  H20  C05  H18  109.02  3.000
 BXN  H19  C05  H18  108.80  3.000
 BXN  H20  C05  N04  108.63  3.000
 BXN  H19  C05  N04  110.35  3.000
 BXN  H18  C05  N04  111.30  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
 BXN  CONST_01  C31  C32  C14  C15     0.00   0.0  0
 BXN  CONST_02  C31  C18  C17  C15     0.00   0.0  0
 BXN  CONST_03  C32  C14  C15  C17     0.00   0.0  0
 BXN  CONST_04  C32  C31  C18  C17     0.00   0.0  0
 BXN  CONST_05  C06  N04  N03  C02     0.00   0.0  0
 BXN  CONST_06  N04  C06  C08  C02     0.00   0.0  0
 BXN  CONST_07  N03  C02  C08  C06     0.00   0.0  0
 BXN  CONST_08  N04  N03  C02  C08     0.00   0.0  0
 BXN  CONST_09  N03  N04  C06  C08     0.00   0.0  0
 BXN  CONST_10  C18  C31  C32  C14     0.00   0.0  0
 BXN  CONST_11  C18  C17  C15  C14     0.00   0.0  0
 BXN  CONST_12  CL2  C32  C14  C15   180.00   0.0  0
 BXN  CONST_13  C19  C18  C17  C15   180.00   0.0  0
 BXN  CONST_14  S11  C14  C15  C17   180.00   0.0  0
 BXN  CONST_15  N04  N03  C02  C01   180.00   0.0  0
 BXN  CONST_16  C06  C08  C02  C01   180.00   0.0  0
 BXN  CONST_17  C05  N04  N03  C02   180.00   0.0  0
 BXN  CONST_18  C07  C06  C08  C02   180.00   0.0  0
 BXN  CONST_19  C08  C06  N04  C05   180.00   0.0  0
 BXN  CONST_20  N03  N04  C06  C07   180.00   0.0  0
 BXN  CONST_21  CL2  C32  C31  C18   180.00   0.0  0
 BXN  CONST_22  CL1  C15  C17  C18   180.00   0.0  0
 BXN  CONST_23  C32  C31  C18  C19   180.00   0.0  0
 BXN  CONST_24  S11  C14  C32  C31   180.00   0.0  0
 BXN  CONST_25  CL1  C15  C14  C32   180.00   0.0  0
 BXN  CONST_26  N09  C08  C02  N03   180.00   0.0  0
 BXN  CONST_27  N09  C08  C06  N04   180.00   0.0  0
 BXN  CONST_28  H33  C31  C18  C17   180.00   0.0  0
 BXN  CONST_29  H4   C17  C15  C14   180.00   0.0  0
 BXN  Var_01    C27  C26  N25  C24  -155.28  30.0  1
 BXN  Var_02    C30  N22  C23  C24   -59.16  30.0  1
 BXN  Var_03    C23  C24  N25  C26    75.63  30.0  1
 BXN  Var_04    C29  C28  C27  C26    19.16  30.0  1
 BXN  Var_05    N25  C26  C27  C28     4.43  30.0  1
 BXN  Var_06    C29  C30  N22  C23    58.86  30.0  1
 BXN  Var_07    N25  C24  C23  N22    54.56  30.0  1
 BXN  Var_08    N09  S11  C14  C15   -76.88  30.0  2
 BXN  Var_09    C20  C19  C18  C17    90.73  30.0  2
 BXN  Var_10    C14  S11  N09  C08   -67.01  30.0  3
 BXN  Var_11    H18  C05  N04  C06   -82.10  30.0  2
 BXN  Var_12    H15  C01  C02  C08    84.87  30.0  2
 BXN  Var_13    H21  C07  C06  C08   130.40  30.0  2
 BXN  Var_14    C18  C19  C20  C21   178.52  30.0  1
 BXN  Var_15    N22  C21  C20  C19  -175.48  30.0  1
 BXN  Var_16    H1   C10  N09  C08    44.67  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
 BXN  chir_01  C29  C30  C28  N25  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
 BXN  plan-1  C02  0.020
 BXN  plan-1  C06  0.020
 BXN  plan-1  C07  0.020
 BXN  plan-1  C08  0.020
 BXN  plan-1  N03  0.020
 BXN  plan-1  N04  0.020
 BXN  plan-1  N09  0.020
 BXN  plan-1  C01  0.020
 BXN  plan-1  C05  0.020
 BXN  plan-2  C15  0.020
 BXN  plan-2  C17  0.020
 BXN  plan-2  C14  0.020
 BXN  plan-2  C18  0.020
 BXN  plan-2  C19  0.020
 BXN  plan-2  C31  0.020
 BXN  plan-2  C32  0.020
 BXN  plan-2  S11  0.020
 BXN  plan-2  CL2  0.020
 BXN  plan-2  H4   0.020
 BXN  plan-2  H33  0.020
 BXN  plan-2  CL1  0.020
 BXN  plan-3  C10  0.020
 BXN  plan-3  C08  0.020
 BXN  plan-3  N09  0.020
 BXN  plan-3  S11  0.020

