# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:17:40 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
#
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
 BX3  BX3  '(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]propanoic acid'  ligand  64  34  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BX3
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
 BX3  N1    N  N     0  -0.652  -2.0796   2.7553   -7.8247
 BX3  C2    C  C     0   0.337  -1.8887   1.5819   -8.2933
 BX3  N3    N  NH2   0  -0.823  -2.2582   1.1416   -9.5317
 BX3  C4    C  CR6   0   0.045  -1.1574   0.5872   -7.4598
 BX3  C5    C  CR16  0  -0.295  -0.4300  -0.4772   -8.0479
 BX3  C6    C  CR16  0  -0.299   0.2334  -1.3836   -7.2688
 BX3  C7    C  CR66  0   0.093   0.2053  -1.2866   -5.8593
 BX3  C8    C  CR66  0   0.171  -0.5184  -0.2225   -5.2638
 BX3  C9    C  CR16  0  -0.355  -1.1857   0.7047   -6.0930
 BX3  C10   C  CR16  0  -0.296   0.8655  -2.2119   -5.0199
 BX3  C11   C  CR16  0  -0.299   0.8104  -2.0821   -3.6595
 BX3  C12   C  CR16  0  -0.383  -0.5595  -0.1229   -3.8542
 BX3  C13   C  CR6   0   0.130   0.0882  -1.0273   -3.0516
 BX3  C14   C  CH2   0  -0.494   0.0378  -0.8959   -1.5531
 BX3  C15   C  CH1   0  -0.450   0.8671   0.2828   -1.0300
 BX3  C16   C  CR6   0   0.129   0.7238   0.4648    0.4665
 BX3  C17   C  CR16  0  -0.306   0.2572   1.6670    0.9914
 BX3  C18   C  CR16  0  -0.339   0.0979   1.8416    2.3540
 BX3  C19   C  CR6   0   0.383   0.4093   0.8084    3.2387
 BX3  C20   C  CR16  0  -0.359   0.8841  -0.3979    2.7274
 BX3  C21   C  CR16  0  -0.283   1.0383  -0.5556    1.3564
 BX3  C22   C  C     0   0.566   2.3381   0.1210   -1.3459
 BX3  O23   O  O     0  -0.434   2.9080  -0.9374   -1.4362
 BX3  O24   O  OH1   0  -0.587   2.9486   1.2926   -1.4658
 BX3  O25   O  O2    0  -0.491   0.2333   1.0796    4.5469
 BX3  C26   C  CH1   0   0.033   0.3528   0.0555    5.5274
 BX3  C27   C  CH2   0  -0.469  -0.8427  -0.8926    5.5087
 BX3  N28   N  NT    0  -0.426  -0.7059  -1.1109    7.9531
 BX3  C29   C  CH2   0  -0.353   0.4829  -0.2737    8.0033
 BX3  C30   C  CH2   0  -0.451   0.4761   0.7538    6.8739
 BX3  C31   C  C     0   0.400  -1.8702  -0.7273    8.5829
 BX3  N32   N  N     0  -0.675  -3.0545  -1.1170    8.2954
 BX3  C33   C  CH3   0  -0.756  -1.7198   0.2018    9.7578
 BX3  C34   C  CH2   0  -0.372  -0.7624  -1.8438    6.7015
 BX3  HN1   H  H     0   0.323  -2.6244   3.3226   -8.4687
 BX3  HN31  H  HNH2  0   0.392  -2.8874   1.7241  -10.0611
 BX3  HN32  H  HNH2  0   0.396  -2.4156   0.1562   -9.6648
 BX3  H5    H  HCR6  0   0.259  -0.3755  -0.5696   -9.1249
 BX3  H6    H  HCR6  0   0.258   0.7914  -2.1885   -7.7314
 BX3  H9    H  HCR6  0   0.252  -1.7366   1.5185   -5.6379
 BX3  H10   H  HCR6  0   0.255   1.4153  -3.0311   -5.4677
 BX3  H11   H  HCR6  0   0.252   1.3215  -2.8001   -3.0307
 BX3  H12   H  HCR6  0   0.248  -1.1262   0.6888   -3.4097
 BX3  H141  H  HCH2  0   0.261   0.3666  -1.8246   -1.0842
 BX3  H142  H  HCH2  0   0.269  -0.9934  -0.7338   -1.2322
 BX3  H15   H  HCH1  0   0.296   0.5143   1.1983   -1.5125
 BX3  H17   H  HCR6  0   0.256   0.0046   2.4821    0.3239
 BX3  H18   H  HCR6  0   0.262  -0.2720   2.7822    2.7427
 BX3  H20   H  HCR6  0   0.278   1.1385  -1.2269    3.3735
 BX3  H21   H  HCR6  0   0.258   1.4128  -1.5044    0.9918
 BX3  HO4   H  HOH1  0   0.480   3.8983   1.1598   -1.6065
 BX3  H26   H  HCH1  0   0.229   1.2746  -0.5179    5.3598
 BX3  H271  H  HCH2  0   0.242  -1.7691  -0.3120    5.5571
 BX3  H272  H  HCH2  0   0.257  -0.8733  -1.4727    4.5842
 BX3  H291  H  HCH2  0   0.279   0.5694   0.2209    8.9667
 BX3  H292  H  HCH2  0   0.253   1.3584  -0.9224    7.9114
 BX3  H301  H  HCH2  0   0.237  -0.3645   1.4413    7.0112
 BX3  H302  H  HCH2  0   0.254   1.3937   1.3455    6.9077
 BX3  HN3   H  H     0   0.324  -3.0870  -1.7165    7.4777
 BX3  H331  H  HCH3  0   0.262  -2.6830   0.3013   10.2505
 BX3  H332  H  HCH3  0   0.254  -0.9944  -0.1671   10.4835
 BX3  H333  H  HCH3  0   0.253  -1.3960   1.1967    9.4468
 BX3  H341  H  HCH2  0   0.261   0.1422  -2.4541    6.6311
 BX3  H342  H  HCH2  0   0.264  -1.5941  -2.5460    6.6974

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
 BX3  N1   C2    double    1.278  0.020  1.278
 BX3  N1   HN1   single    0.890  0.020  1.040
 BX3  C2   N3    single    1.365  0.020  1.365
 BX3  C2   C4    single    1.490  0.020  1.490
 BX3  N3   HN31  single    0.890  0.020  1.040
 BX3  N3   HN32  single    0.890  0.020  1.040
 BX3  C4   C5    aromatic  1.417  0.020  1.417
 BX3  C4   C9    aromatic  1.372  0.020  1.372
 BX3  C5   C6    aromatic  1.367  0.020  1.367
 BX3  C5   H5    single    0.930  0.020  1.080
 BX3  C6   C7    aromatic  1.413  0.020  1.413
 BX3  C6   H6    single    0.930  0.020  1.080
 BX3  C7   C8    aromatic  1.418  0.020  1.418
 BX3  C7   C10   aromatic  1.413  0.020  1.413
 BX3  C8   C9    aromatic  1.412  0.020  1.412
 BX3  C8   C12   aromatic  1.414  0.020  1.414
 BX3  C9   H9    single    0.930  0.020  1.080
 BX3  C10  C11   aromatic  1.368  0.020  1.368
 BX3  C10  H10   single    0.930  0.020  1.080
 BX3  C11  C13   aromatic  1.416  0.020  1.416
 BX3  C11  H11   single    0.930  0.020  1.080
 BX3  C12  C13   aromatic  1.372  0.020  1.372
 BX3  C12  H12   single    0.930  0.020  1.080
 BX3  C13  C14   single    1.505  0.020  1.505
 BX3  C14  C15   single    1.533  0.020  1.533
 BX3  C14  H141  single    0.970  0.020  1.090
 BX3  C14  H142  single    0.970  0.020  1.090
 BX3  C15  C16   single    1.514  0.020  1.514
 BX3  C15  C22   single    1.513  0.020  1.513
 BX3  C15  H15   single    0.970  0.020  1.090
 BX3  C16  C17   aromatic  1.392  0.020  1.392
 BX3  C16  C21   aromatic  1.390  0.020  1.390
 BX3  C17  C18   aromatic  1.383  0.020  1.383
 BX3  C17  H17   single    0.930  0.020  1.080
 BX3  C18  C19   aromatic  1.395  0.020  1.395
 BX3  C18  H18   single    0.930  0.020  1.080
 BX3  C19  C20   aromatic  1.394  0.020  1.394
 BX3  C19  O25   single    1.348  0.020  1.348
 BX3  C20  C21   aromatic  1.389  0.020  1.389
 BX3  C20  H20   single    0.930  0.020  1.080
 BX3  C21  H21   single    0.930  0.020  1.080
 BX3  C22  O23   double    1.205  0.020  1.205
 BX3  C22  O24   single    1.327  0.020  1.327
 BX3  O24  HO4   single    0.850  0.020  0.980
 BX3  O25  C26   single    1.423  0.020  1.423
 BX3  C26  C27   single    1.526  0.020  1.526
 BX3  C26  C30   single    1.522  0.020  1.522
 BX3  C26  H26   single    0.970  0.020  1.090
 BX3  C27  C34   single    1.528  0.020  1.528
 BX3  C27  H271  single    0.970  0.020  1.090
 BX3  C27  H272  single    0.970  0.020  1.090
 BX3  N28  C29   single    1.455  0.020  1.455
 BX3  N28  C31   single    1.378  0.020  1.378
 BX3  N28  C34   single    1.452  0.020  1.452
 BX3  C29  C30   single    1.527  0.020  1.527
 BX3  C29  H291  single    0.970  0.020  1.090
 BX3  C29  H292  single    0.970  0.020  1.090
 BX3  C30  H301  single    0.970  0.020  1.090
 BX3  C30  H302  single    0.970  0.020  1.090
 BX3  C31  N32   double    1.279  0.020  1.279
 BX3  C31  C33   single    1.505  0.020  1.505
 BX3  N32  HN3   single    0.890  0.020  1.040
 BX3  C33  H331  single    0.970  0.020  1.090
 BX3  C33  H332  single    0.970  0.020  1.090
 BX3  C33  H333  single    0.970  0.020  1.090
 BX3  C34  H341  single    0.970  0.020  1.090
 BX3  C34  H342  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
 BX3  HN1   N1   C2    111.11  3.000
 BX3  C4    C2   N3    115.15  3.000
 BX3  C4    C2   N1    118.77  3.000
 BX3  N3    C2   N1    126.04  3.000
 BX3  HN32  N3   HN31  113.50  3.000
 BX3  HN32  N3   C2    118.55  3.000
 BX3  HN31  N3   C2    117.32  3.000
 BX3  C9    C4   C5    119.23  3.000
 BX3  C9    C4   C2    119.35  3.000
 BX3  C5    C4   C2    121.43  3.000
 BX3  H5    C5   C6    119.08  3.000
 BX3  H5    C5   C4    120.20  3.000
 BX3  C6    C5   C4    120.71  3.000
 BX3  H6    C6   C7    119.16  3.000
 BX3  H6    C6   C5    119.96  3.000
 BX3  C7    C6   C5    120.88  3.000
 BX3  C10   C7   C8    118.71  3.000
 BX3  C10   C7   C6    122.57  3.000
 BX3  C8    C7   C6    118.72  3.000
 BX3  C12   C8   C9    121.71  3.000
 BX3  C12   C8   C7    119.11  3.000
 BX3  C9    C8   C7    119.18  3.000
 BX3  H9    C9   C8    119.16  3.000
 BX3  H9    C9   C4    119.56  3.000
 BX3  C8    C9   C4    121.28  3.000
 BX3  H10   C10  C11   120.22  3.000
 BX3  H10   C10  C7    119.12  3.000
 BX3  C11   C10  C7    120.66  3.000
 BX3  H11   C11  C13   119.05  3.000
 BX3  H11   C11  C10   119.72  3.000
 BX3  C13   C11  C10   121.23  3.000
 BX3  H12   C12  C13   120.01  3.000
 BX3  H12   C12  C8    118.44  3.000
 BX3  C13   C12  C8    121.55  3.000
 BX3  C14   C13  C12   120.61  3.000
 BX3  C14   C13  C11   120.64  3.000
 BX3  C12   C13  C11   118.75  3.000
 BX3  H142  C14  H141  106.54  3.000
 BX3  H142  C14  C15   107.23  3.000
 BX3  H141  C14  C15   110.16  3.000
 BX3  H142  C14  C13   109.71  3.000
 BX3  H141  C14  C13   110.09  3.000
 BX3  C15   C14  C13   112.87  3.000
 BX3  H15   C15  C22   108.12  3.000
 BX3  H15   C15  C16   107.75  3.000
 BX3  C22   C15  C16   108.13  3.000
 BX3  H15   C15  C14   108.58  3.000
 BX3  C22   C15  C14   111.86  3.000
 BX3  C16   C15  C14   112.24  3.000
 BX3  C21   C16  C17   117.93  3.000
 BX3  C21   C16  C15   121.54  3.000
 BX3  C17   C16  C15   120.53  3.000
 BX3  H17   C17  C18   119.02  3.000
 BX3  H17   C17  C16   119.70  3.000
 BX3  C18   C17  C16   121.27  3.000
 BX3  H18   C18  C19   119.46  3.000
 BX3  H18   C18  C17   120.18  3.000
 BX3  C19   C18  C17   120.36  3.000
 BX3  O25   C19  C20   125.09  3.000
 BX3  O25   C19  C18   115.93  3.000
 BX3  C20   C19  C18   118.97  3.000
 BX3  H20   C20  C21   118.47  3.000
 BX3  H20   C20  C19   121.64  3.000
 BX3  C21   C20  C19   119.89  3.000
 BX3  H21   C21  C20   118.05  3.000
 BX3  H21   C21  C16   120.38  3.000
 BX3  C20   C21  C16   121.57  3.000
 BX3  O24   C22  O23   123.44  3.000
 BX3  O24   C22  C15   111.83  3.000
 BX3  O23   C22  C15   124.68  3.000
 BX3  HO4   O24  C22   110.07  3.000
 BX3  C26   O25  C19   120.88  3.000
 BX3  H26   C26  C30   107.85  3.000
 BX3  H26   C26  C27   109.34  3.000
 BX3  C30   C26  C27   111.07  3.000
 BX3  H26   C26  O25   109.94  3.000
 BX3  C30   C26  O25   106.64  3.000
 BX3  C27   C26  O25   111.90  3.000
 BX3  H272  C27  H271  107.19  3.000
 BX3  H272  C27  C34   109.38  3.000
 BX3  H271  C27  C34   109.89  3.000
 BX3  H272  C27  C26   111.25  3.000
 BX3  H271  C27  C26   109.44  3.000
 BX3  C34   C27  C26   109.64  3.000
 BX3  C34   N28  C31   120.11  3.000
 BX3  C34   N28  C29   110.62  3.000
 BX3  C31   N28  C29   120.95  3.000
 BX3  H292  C29  H291  106.31  3.000
 BX3  H292  C29  C30   109.91  3.000
 BX3  H291  C29  C30   110.49  3.000
 BX3  H292  C29  N28   108.05  3.000
 BX3  H291  C29  N28   110.95  3.000
 BX3  C30   C29  N28   110.98  3.000
 BX3  H302  C30  H301  107.51  3.000
 BX3  H302  C30  C29   109.75  3.000
 BX3  H301  C30  C29   109.47  3.000
 BX3  H302  C30  C26   110.12  3.000
 BX3  H301  C30  C26   109.69  3.000
 BX3  C29   C30  C26   110.25  3.000
 BX3  C33   C31  N32   117.12  3.000
 BX3  C33   C31  N28   116.36  3.000
 BX3  N32   C31  N28   126.48  3.000
 BX3  HN3   N32  C31   113.00  3.000
 BX3  H333  C33  H332  107.50  3.000
 BX3  H333  C33  H331  107.99  3.000
 BX3  H332  C33  H331  108.60  3.000
 BX3  H333  C33  C31   111.70  3.000
 BX3  H332  C33  C31   112.15  3.000
 BX3  H331  C33  C31   108.78  3.000
 BX3  H342  C34  H341  105.77  3.000
 BX3  H342  C34  N28   111.02  3.000
 BX3  H341  C34  N28   107.77  3.000
 BX3  H342  C34  C27   111.01  3.000
 BX3  H341  C34  C27   109.92  3.000
 BX3  N28   C34  C27   111.16  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
 BX3  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 BX3  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 BX3  CONST_03  C12   C8   C9   C4    180.00   0.0  0
 BX3  CONST_04  C8    C9   C4   C5      0.00   0.0  0
 BX3  CONST_05  C8    C7   C6   C5      0.00   0.0  0
 BX3  CONST_06  C10   C7   C6   C5    180.00   0.0  0
 BX3  CONST_07  C9    C4   C5   C6      0.00   0.0  0
 BX3  CONST_08  C9    C8   C7   C6      0.00   0.0  0
 BX3  CONST_09  C12   C8   C7   C6    180.00   0.0  0
 BX3  CONST_10  C11   C10  C7   C6    180.00   0.0  0
 BX3  CONST_11  C13   C12  C8   C7      0.00   0.0  0
 BX3  CONST_12  C13   C11  C10  C7      0.00   0.0  0
 BX3  CONST_13  C11   C10  C7   C8      0.00   0.0  0
 BX3  CONST_14  C11   C13  C12  C8      0.00   0.0  0
 BX3  CONST_15  C10   C7   C8   C9    180.00   0.0  0
 BX3  CONST_16  C13   C12  C8   C9    180.00   0.0  0
 BX3  CONST_17  C12   C8   C7   C10     0.00   0.0  0
 BX3  CONST_18  C12   C13  C11  C10     0.00   0.0  0
 BX3  CONST_19  C19   C18  C17  C16     0.00   0.0  0
 BX3  CONST_20  C19   C20  C21  C16     0.00   0.0  0
 BX3  CONST_21  C20   C21  C16  C17     0.00   0.0  0
 BX3  CONST_22  C20   C19  C18  C17     0.00   0.0  0
 BX3  CONST_23  C21   C16  C17  C18     0.00   0.0  0
 BX3  CONST_24  C21   C20  C19  C18     0.00   0.0  0
 BX3  CONST_25  C6    C5   C4   C2    180.00   0.0  0
 BX3  CONST_26  C8    C9   C4   C2    180.00   0.0  0
 BX3  CONST_27  C14   C13  C12  C8    180.00   0.0  0
 BX3  CONST_28  C14   C13  C11  C10   180.00   0.0  0
 BX3  CONST_29  C18   C17  C16  C15   180.00   0.0  0
 BX3  CONST_30  C20   C21  C16  C15   180.00   0.0  0
 BX3  CONST_31  O25   C19  C18  C17   180.00   0.0  0
 BX3  CONST_32  O25   C19  C20  C21   180.00   0.0  0
 BX3  CONST_33  H6    C6   C5   C4    180.00   0.0  0
 BX3  CONST_34  H9    C9   C4   C5    180.00   0.0  0
 BX3  CONST_35  H10   C10  C7   C6      0.00   0.0  0
 BX3  CONST_36  H5    C5   C6   C7    180.00   0.0  0
 BX3  CONST_37  H12   C12  C8   C7    180.00   0.0  0
 BX3  CONST_38  H11   C11  C10  C7    180.00   0.0  0
 BX3  CONST_39  H18   C18  C17  C16   180.00   0.0  0
 BX3  CONST_40  H20   C20  C21  C16   180.00   0.0  0
 BX3  CONST_41  H21   C21  C16  C17   180.00   0.0  0
 BX3  CONST_42  H17   C17  C18  C19   180.00   0.0  0
 BX3  CONST_45  C34   N28  C31  N32     0.00   0.0  0
 BX3  CONST_46  C34   N28  C31  C33   180.00   0.0  0
 BX3  CONST_47  HN1   N1   C2   C4    180.00   0.0  0
 BX3  CONST_48  HN31  N3   C2   C4    180.00   0.0  0
 BX3  CONST_50  HN3   N32  C31  N28     0.00   0.0  0
 BX3  CONST_51  HO4   O24  C22  C15   180.00   0.0  0
 BX3  Var_01    N28   C34  C27  C26    57.17  30.0  1
 BX3  Var_02    N28   C29  C30  C26   -56.40  30.0  1
 BX3  Var_03    C29   N28  C34  C27   -61.58  30.0  1
 BX3  Var_04    C34   N28  C29  C30    60.95  30.0  1
 BX3  Var_05    C5    C4   C2   N1   -153.21  30.0  2
 BX3  Var_06    C15   C14  C13  C11   108.03  30.0  2
 BX3  Var_07    H331  C33  C31  N28  -171.38  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
 BX3  chir_01  C15  C14  C16  C22  negativ
 BX3  chir_02  C26  O25  C27  C30  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
 BX3  plan-1  C15   0.020
 BX3  plan-1  C16   0.020
 BX3  plan-1  C17   0.020
 BX3  plan-1  C18   0.020
 BX3  plan-1  C19   0.020
 BX3  plan-1  C20   0.020
 BX3  plan-1  C21   0.020
 BX3  plan-1  O25   0.020
 BX3  plan-1  H17   0.020
 BX3  plan-1  H18   0.020
 BX3  plan-1  H20   0.020
 BX3  plan-1  H21   0.020
 BX3  plan-2  C2    0.020
 BX3  plan-2  C4    0.020
 BX3  plan-2  C5    0.020
 BX3  plan-2  C6    0.020
 BX3  plan-2  C7    0.020
 BX3  plan-2  C8    0.020
 BX3  plan-2  C9    0.020
 BX3  plan-2  C10   0.020
 BX3  plan-2  C11   0.020
 BX3  plan-2  C12   0.020
 BX3  plan-2  C13   0.020
 BX3  plan-2  C14   0.020
 BX3  plan-2  H5    0.020
 BX3  plan-2  H6    0.020
 BX3  plan-2  H9    0.020
 BX3  plan-2  H10   0.020
 BX3  plan-2  H11   0.020
 BX3  plan-2  H12   0.020
 BX3  plan-3  N28   0.020
 BX3  plan-3  C29   0.020
 BX3  plan-3  C31   0.020
 BX3  plan-3  N32   0.020
 BX3  plan-3  C33   0.020
 BX3  plan-3  C34   0.020
 BX3  plan-3  HN3   0.020
 BX3  plan-4  C15   0.020
 BX3  plan-4  C22   0.020
 BX3  plan-4  O23   0.020
 BX3  plan-4  O24   0.020
 BX3  plan-4  HO4   0.020
 BX3  plan-5  N1    0.020
 BX3  plan-5  C2    0.020
 BX3  plan-5  N3    0.020
 BX3  plan-5  C4    0.020
 BX3  plan-5  HN1   0.020
 BX3  plan-5  HN31  0.020
 BX3  plan-5  HN32  0.020

