# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:52:19 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2
#
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
 NBH  NBH  N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide  ligand  65  33  .  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_NBH
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
 NBH  C01  C  CH3   0  -0.668   8.7247  -3.0880  -0.5693
 NBH  C02  C  CH2   0  -0.432   7.3638  -2.4839  -0.2531
 NBH  C03  C  CH2   0  -0.263   7.0092  -1.3553  -1.2111
 NBH  N04  N  NT    0  -0.421   5.7019  -0.7779  -0.9444
 NBH  C05  C  CH2   0  -0.318   5.6043   0.6076  -1.3512
 NBH  C06  C  CR6   0   0.082   6.4070   1.5337  -0.4731
 NBH  C07  C  CR16  0  -0.316   7.0462   2.6445  -1.0159
 NBH  C08  C  CR16  0  -0.241   7.7431   3.5329  -0.2058
 NBH  C09  C  CR16  0  -0.272   7.8164   3.3160   1.1632
 NBH  C10  C  CR16  0  -0.241   7.1882   2.2048   1.7134
 NBH  C11  C  CR16  0  -0.289   6.4900   1.3219   0.9019
 NBH  C12  C  CH2   0  -0.338   4.6170  -1.5725  -1.4823
 NBH  C13  C  CR6   0   0.080   3.3039  -1.2985  -0.7970
 NBH  C14  C  CR16  0  -0.308   2.1232  -1.1892  -1.5175
 NBH  C15  C  CR16  0  -0.302   0.8928  -0.9978  -0.8995
 NBH  C16  C  CR6   0   0.358   0.8285  -0.9042   0.4895
 NBH  N17  N  NH1   0  -0.745  -0.3501  -0.7233   1.2218
 NBH  C18  C  C     0   0.557  -1.6242  -0.5772   0.7839
 NBH  O19  O  O     0  -0.454  -1.9541  -0.5579  -0.3857
 NBH  C20  C  CH2   0  -0.704  -2.6279  -0.4449   1.9216
 NBH  C21  C  CR6   0   0.167  -4.0175  -0.2196   1.4131
 NBH  C22  C  CR16  0  -0.286  -4.5022   1.0718   1.2303
 NBH  C23  C  CR16  0  -0.217  -5.7796   1.2883   0.7400
 NBH  C24  C  CR6   0  -0.192  -6.5751   0.1945   0.4281
 NBH  C25  C  CR16  0  -0.220  -6.1159  -1.1034   0.6060
 NBH  C26  C  CR16  0  -0.284  -4.8361  -1.3001   1.0976
 NBH  S27  S  S     0   1.208  -8.1986   0.4625  -0.2291
 NBH  O28  O  OS    0  -0.672  -9.0116  -0.7231   0.0419
 NBH  O29  O  OS    0  -0.672  -8.6810   1.7610   0.2414
 NBH  C30  C  CH2   0  -0.588  -7.9287   0.5698  -1.9974
 NBH  C31  C  CH3   0  -0.672  -9.2375   0.8201  -2.7257
 NBH  C32  C  CR16  0  -0.335   2.0153  -0.9991   1.2231
 NBH  C33  C  CR16  0  -0.275   3.2280  -1.1934   0.5902
 NBH  H1   H  HCH3  0   0.219   8.7491  -3.5012  -1.5794
 NBH  H2   H  HCH3  0   0.218   9.5159  -2.3389  -0.5014
 NBH  H3   H  HCH3  0   0.231   8.9739  -3.8933   0.1219
 NBH  H4   H  HCH2  0   0.218   6.6029  -3.2685  -0.2852
 NBH  H5   H  HCH2  0   0.218   7.3536  -2.0885   0.7659
 NBH  H6   H  HCH2  0   0.231   7.7612  -0.5700  -1.1014
 NBH  H7   H  HCH2  0   0.198   7.0912  -1.7055  -2.2540
 NBH  H9   H  HCH2  0   0.217   5.8948   0.7561  -2.4046
 NBH  H10  H  HCH2  0   0.255   4.5523   0.9045  -1.2891
 NBH  H11  H  HCR6  0   0.245   7.0016   2.8174  -2.0853
 NBH  H12  H  HCR6  0   0.252   8.2339   4.3909  -0.6472
 NBH  H13  H  HCR6  0   0.252   8.3623   4.0038   1.7961
 NBH  H14  H  HCR6  0   0.251   7.2439   2.0243   2.7797
 NBH  H15  H  HCR6  0   0.252   6.0119   0.4510   1.3317
 NBH  H16  H  HCH2  0   0.218   4.4975  -1.4353  -2.5701
 NBH  H17  H  HCH2  0   0.254   4.8633  -2.6283  -1.3422
 NBH  H18  H  HCR6  0   0.249   2.1526  -1.2528  -2.5993
 NBH  H19  H  HCR6  0   0.277   0.0058  -0.9207  -1.5059
 NBH  H20  H  HNH1  0   0.420  -0.2258  -0.7150   2.2234
 NBH  H21  H  HCH2  0   0.309  -2.5846  -1.3534   2.5292
 NBH  H22  H  HCH2  0   0.306  -2.3207   0.3748   2.5760
 NBH  H23  H  HCR6  0   0.267  -3.8800   1.9226   1.4784
 NBH  H24  H  HCR6  0   0.284  -6.1430   2.2985   0.6088
 NBH  H25  H  HCR6  0   0.283  -6.7416  -1.9544   0.3727
 NBH  H26  H  HCR6  0   0.268  -4.4749  -2.3102   1.2439
 NBH  H27  H  HCH2  0   0.299  -7.2105   1.3748  -2.1580
 NBH  H28  H  HCH2  0   0.299  -7.4658  -0.3696  -2.3022
 NBH  H29  H  HCH3  0   0.266  -9.0376   0.8814  -3.7942
 NBH  H30  H  HCH3  0   0.250  -9.9472   0.0105  -2.5666
 NBH  H31  H  HCH3  0   0.249  -9.6969   1.7582  -2.4188
 NBH  H32  H  HCR6  0   0.266   1.9849  -0.9239   2.3042
 NBH  H33  H  HCR6  0   0.253   4.1318  -1.2600   1.1826

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
 NBH  C11  C10  aromatic  1.388  0.020  1.388
 NBH  C11  C06  aromatic  1.394  0.020  1.394
 NBH  C05  C06  single    1.508  0.020  1.508
 NBH  C05  N04  single    1.447  0.020  1.447
 NBH  C10  C09  aromatic  1.390  0.020  1.390
 NBH  C03  N04  single    1.454  0.020  1.454
 NBH  C03  C02  single    1.522  0.020  1.522
 NBH  C06  C07  aromatic  1.392  0.020  1.392
 NBH  C12  N04  single    1.448  0.020  1.448
 NBH  C12  C13  single    1.506  0.020  1.506
 NBH  C33  C13  aromatic  1.393  0.020  1.393
 NBH  C33  C32  aromatic  1.382  0.020  1.382
 NBH  C02  C01  single    1.522  0.020  1.522
 NBH  C13  C14  aromatic  1.388  0.020  1.388
 NBH  C09  C08  aromatic  1.388  0.020  1.388
 NBH  C07  C08  aromatic  1.390  0.020  1.390
 NBH  C32  C16  aromatic  1.398  0.020  1.398
 NBH  C14  C15  aromatic  1.390  0.020  1.390
 NBH  C16  C15  aromatic  1.394  0.020  1.394
 NBH  C16  N17  single    1.399  0.020  1.399
 NBH  N17  C18  single    1.355  0.020  1.355
 NBH  C18  O19  double    1.215  0.020  1.215
 NBH  C18  C20  single    1.523  0.020  1.523
 NBH  C22  C23  aromatic  1.385  0.020  1.385
 NBH  C22  C21  aromatic  1.391  0.020  1.391
 NBH  C20  C21  single    1.497  0.020  1.497
 NBH  C23  C24  aromatic  1.388  0.020  1.388
 NBH  C21  C26  aromatic  1.392  0.020  1.392
 NBH  O28  S27  double    1.463  0.020  1.463
 NBH  C24  S27  single    1.772  0.020  1.772
 NBH  C24  C25  aromatic  1.388  0.020  1.388
 NBH  C31  C30  single    1.519  0.020  1.519
 NBH  C26  C25  aromatic  1.385  0.020  1.385
 NBH  S27  C30  single    1.792  0.020  1.792
 NBH  S27  O29  double    1.463  0.020  1.463
 NBH  C01  H1   single    0.970  0.020  1.090
 NBH  C01  H2   single    0.970  0.020  1.090
 NBH  C01  H3   single    0.970  0.020  1.090
 NBH  C02  H4   single    0.970  0.020  1.090
 NBH  C02  H5   single    0.970  0.020  1.090
 NBH  C03  H6   single    0.970  0.020  1.090
 NBH  C03  H7   single    0.970  0.020  1.090
 NBH  C05  H9   single    0.970  0.020  1.090
 NBH  C05  H10  single    0.970  0.020  1.090
 NBH  C07  H11  single    0.930  0.020  1.080
 NBH  C08  H12  single    0.930  0.020  1.080
 NBH  C09  H13  single    0.930  0.020  1.080
 NBH  C10  H14  single    0.930  0.020  1.080
 NBH  C11  H15  single    0.930  0.020  1.080
 NBH  C12  H16  single    0.970  0.020  1.090
 NBH  C12  H17  single    0.970  0.020  1.090
 NBH  C14  H18  single    0.930  0.020  1.080
 NBH  C15  H19  single    0.930  0.020  1.080
 NBH  N17  H20  single    0.860  0.020  1.020
 NBH  C20  H21  single    0.970  0.020  1.090
 NBH  C20  H22  single    0.970  0.020  1.090
 NBH  C22  H23  single    0.930  0.020  1.080
 NBH  C23  H24  single    0.930  0.020  1.080
 NBH  C25  H25  single    0.930  0.020  1.080
 NBH  C26  H26  single    0.930  0.020  1.080
 NBH  C30  H27  single    0.970  0.020  1.090
 NBH  C30  H28  single    0.970  0.020  1.090
 NBH  C31  H29  single    0.970  0.020  1.090
 NBH  C31  H30  single    0.970  0.020  1.090
 NBH  C31  H31  single    0.970  0.020  1.090
 NBH  C32  H32  single    0.930  0.020  1.080
 NBH  C33  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
 NBH  H3   C01  H2   107.56  3.000
 NBH  H3   C01  H1   107.58  3.000
 NBH  H2   C01  H1   107.52  3.000
 NBH  H3   C01  C02  111.46  3.000
 NBH  H2   C01  C02  111.27  3.000
 NBH  H1   C01  C02  111.25  3.000
 NBH  H5   C02  H4   106.28  3.000
 NBH  H5   C02  C03  108.44  3.000
 NBH  H4   C02  C03  110.58  3.000
 NBH  H5   C02  C01  110.21  3.000
 NBH  H4   C02  C01  109.35  3.000
 NBH  C03  C02  C01  111.83  3.000
 NBH  H7   C03  H6   105.77  3.000
 NBH  H7   C03  N04  111.50  3.000
 NBH  H6   C03  N04  108.36  3.000
 NBH  H7   C03  C02  110.02  3.000
 NBH  H6   C03  C02  108.01  3.000
 NBH  N04  C03  C02  112.86  3.000
 NBH  C12  N04  C05  111.73  3.000
 NBH  C12  N04  C03  112.80  3.000
 NBH  C05  N04  C03  112.91  3.000
 NBH  H10  C05  H9   105.71  3.000
 NBH  H10  C05  C06  108.18  3.000
 NBH  H9   C05  C06  109.47  3.000
 NBH  H10  C05  N04  107.96  3.000
 NBH  H9   C05  N04  112.31  3.000
 NBH  C06  C05  N04  112.86  3.000
 NBH  C11  C06  C07  118.60  3.000
 NBH  C07  C06  C05  120.51  3.000
 NBH  C11  C06  C05  120.86  3.000
 NBH  H11  C07  C08  119.57  3.000
 NBH  H11  C07  C06  119.54  3.000
 NBH  C08  C07  C06  120.88  3.000
 NBH  H12  C08  C09  120.14  3.000
 NBH  H12  C08  C07  119.76  3.000
 NBH  C09  C08  C07  120.10  3.000
 NBH  H13  C09  C10  120.29  3.000
 NBH  H13  C09  C08  120.27  3.000
 NBH  C10  C09  C08  119.44  3.000
 NBH  H14  C10  C11  119.72  3.000
 NBH  H14  C10  C09  119.98  3.000
 NBH  C11  C10  C09  120.30  3.000
 NBH  H15  C11  C10  120.12  3.000
 NBH  H15  C11  C06  119.19  3.000
 NBH  C10  C11  C06  120.68  3.000
 NBH  H17  C12  H16  105.72  3.000
 NBH  H17  C12  C13  108.28  3.000
 NBH  H16  C12  C13  109.37  3.000
 NBH  H17  C12  N04  108.27  3.000
 NBH  H16  C12  N04  112.29  3.000
 NBH  C13  C12  N04  112.59  3.000
 NBH  C33  C13  C14  117.69  3.000
 NBH  C14  C13  C12  121.32  3.000
 NBH  C33  C13  C12  120.94  3.000
 NBH  H18  C14  C15  118.41  3.000
 NBH  H18  C14  C13  119.37  3.000
 NBH  C15  C14  C13  122.22  3.000
 NBH  H19  C15  C16  121.22  3.000
 NBH  H19  C15  C14  119.24  3.000
 NBH  C16  C15  C14  119.55  3.000
 NBH  C32  C16  N17  116.68  3.000
 NBH  N17  C16  C15  124.69  3.000
 NBH  C32  C16  C15  118.63  3.000
 NBH  H20  N17  C18  115.82  3.000
 NBH  H20  N17  C16  114.62  3.000
 NBH  C18  N17  C16  129.55  3.000
 NBH  C20  C18  O19  122.59  3.000
 NBH  C20  C18  N17  112.81  3.000
 NBH  O19  C18  N17  124.60  3.000
 NBH  H22  C20  H21  106.22  3.000
 NBH  H22  C20  C21  110.58  3.000
 NBH  H21  C20  C21  110.51  3.000
 NBH  H22  C20  C18  109.10  3.000
 NBH  H21  C20  C18  108.46  3.000
 NBH  C21  C20  C18  111.79  3.000
 NBH  C26  C21  C22  119.07  3.000
 NBH  C26  C21  C20  120.41  3.000
 NBH  C22  C21  C20  120.51  3.000
 NBH  H23  C22  C23  119.22  3.000
 NBH  H23  C22  C21  119.93  3.000
 NBH  C23  C22  C21  120.85  3.000
 NBH  H24  C23  C24  121.08  3.000
 NBH  H24  C23  C22  119.92  3.000
 NBH  C24  C23  C22  119.00  3.000
 NBH  S27  C24  C25  119.48  3.000
 NBH  C25  C24  C23  121.23  3.000
 NBH  S27  C24  C23  119.29  3.000
 NBH  H25  C25  C26  119.95  3.000
 NBH  H25  C25  C24  121.10  3.000
 NBH  C26  C25  C24  118.94  3.000
 NBH  H26  C26  C25  119.26  3.000
 NBH  H26  C26  C21  119.83  3.000
 NBH  C25  C26  C21  120.91  3.000
 NBH  C30  S27  O29  108.29  3.000
 NBH  O29  S27  O28  118.46  3.000
 NBH  C30  S27  O28  108.36  3.000
 NBH  O29  S27  C24  108.49  3.000
 NBH  C30  S27  C24  103.71  3.000
 NBH  O28  S27  C24  108.54  3.000
 NBH  H28  C30  H27  108.37  3.000
 NBH  H28  C30  C31  111.94  3.000
 NBH  H27  C30  C31  112.04  3.000
 NBH  H28  C30  S27  106.75  3.000
 NBH  H27  C30  S27  106.78  3.000
 NBH  C31  C30  S27  110.69  3.000
 NBH  H31  C31  H30  108.94  3.000
 NBH  H31  C31  H29  107.79  3.000
 NBH  H30  C31  H29  107.76  3.000
 NBH  H31  C31  C30  111.75  3.000
 NBH  H30  C31  C30  111.67  3.000
 NBH  H29  C31  C30  108.76  3.000
 NBH  H32  C32  C33  119.42  3.000
 NBH  H32  C32  C16  119.64  3.000
 NBH  C33  C32  C16  120.94  3.000
 NBH  H33  C33  C32  119.39  3.000
 NBH  H33  C33  C13  119.65  3.000
 NBH  C32  C33  C13  120.96  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
 NBH  CONST_01  C09  C10  C11  C06     0.00   0.0  0
 NBH  CONST_02  C09  C08  C07  C06     0.00   0.0  0
 NBH  CONST_03  C10  C11  C06  C07     0.00   0.0  0
 NBH  CONST_04  C10  C09  C08  C07     0.00   0.0  0
 NBH  CONST_05  C11  C10  C09  C08     0.00   0.0  0
 NBH  CONST_06  C11  C06  C07  C08     0.00   0.0  0
 NBH  CONST_07  C16  C32  C33  C13     0.00   0.0  0
 NBH  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 NBH  CONST_09  C32  C33  C13  C14     0.00   0.0  0
 NBH  CONST_10  C32  C16  C15  C14     0.00   0.0  0
 NBH  CONST_11  C33  C13  C14  C15     0.00   0.0  0
 NBH  CONST_12  C33  C32  C16  C15     0.00   0.0  0
 NBH  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 NBH  CONST_14  C24  C25  C26  C21     0.00   0.0  0
 NBH  CONST_15  C25  C24  C23  C22     0.00   0.0  0
 NBH  CONST_16  C25  C26  C21  C22     0.00   0.0  0
 NBH  CONST_17  C26  C21  C22  C23     0.00   0.0  0
 NBH  CONST_18  C26  C25  C24  C23     0.00   0.0  0
 NBH  CONST_19  C10  C11  C06  C05   180.00   0.0  0
 NBH  CONST_20  C08  C07  C06  C05   180.00   0.0  0
 NBH  CONST_21  C32  C33  C13  C12   180.00   0.0  0
 NBH  CONST_22  C15  C14  C13  C12   180.00   0.0  0
 NBH  CONST_23  N17  C16  C15  C14   180.00   0.0  0
 NBH  CONST_24  C33  C32  C16  N17   180.00   0.0  0
 NBH  CONST_25  C23  C22  C21  C20   180.00   0.0  0
 NBH  CONST_26  C25  C26  C21  C20   180.00   0.0  0
 NBH  CONST_27  S27  C24  C23  C22   180.00   0.0  0
 NBH  CONST_28  S27  C24  C25  C26   180.00   0.0  0
 NBH  CONST_29  H14  C10  C11  C06   180.00   0.0  0
 NBH  CONST_30  H12  C08  C07  C06   180.00   0.0  0
 NBH  CONST_31  H15  C11  C06  C07   180.00   0.0  0
 NBH  CONST_32  H13  C09  C08  C07   180.00   0.0  0
 NBH  CONST_33  H11  C07  C08  C09   180.00   0.0  0
 NBH  CONST_34  H32  C32  C33  C13   180.00   0.0  0
 NBH  CONST_35  H19  C15  C14  C13   180.00   0.0  0
 NBH  CONST_36  H33  C33  C13  C14   180.00   0.0  0
 NBH  CONST_37  H18  C14  C15  C16   180.00   0.0  0
 NBH  CONST_38  H24  C23  C22  C21   180.00   0.0  0
 NBH  CONST_39  H25  C25  C26  C21   180.00   0.0  0
 NBH  CONST_40  H26  C26  C21  C22   180.00   0.0  0
 NBH  CONST_41  H23  C22  C23  C24   180.00   0.0  0
 NBH  CONST_42  C18  N17  C16  C15     0.00   0.0  0
 NBH  CONST_43  C32  C16  N17  C18   180.00   0.0  0
 NBH  CONST_44  H20  N17  C16  C15   180.00   0.0  0
 NBH  CONST_45  O19  C18  N17  C16     0.00   0.0  0
 NBH  CONST_46  C20  C18  N17  C16   180.00   0.0  0
 NBH  Var_01    C11  C06  C05  N04   -37.67  30.0  2
 NBH  Var_02    C33  C13  C12  N04   -44.17  30.0  2
 NBH  Var_03    C22  C21  C20  C18   -91.70  30.0  2
 NBH  Var_04    O28  S27  C24  C23  -156.80  30.0  2
 NBH  Var_05    C06  C05  N04  C03   -70.80  30.0  1
 NBH  Var_06    C13  C12  N04  C03   158.28  30.0  2
 NBH  Var_07    C21  C20  C18  N17   177.29  30.0  3
 NBH  Var_08    C31  C30  S27  C24  -179.27  30.0  3
 NBH  Var_09    N04  C03  C02  C01   178.95  30.0  1
 NBH  Var_10    C05  N04  C03  C02   152.25  30.0  3
 NBH  Var_11    H1   C01  C02  C03   -60.11  30.0  3
 NBH  Var_12    H29  C31  C30  S27   179.90  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
 NBH  plan-1  C05  0.020
 NBH  plan-1  C06  0.020
 NBH  plan-1  C07  0.020
 NBH  plan-1  C08  0.020
 NBH  plan-1  C09  0.020
 NBH  plan-1  C10  0.020
 NBH  plan-1  C11  0.020
 NBH  plan-1  H11  0.020
 NBH  plan-1  H12  0.020
 NBH  plan-1  H13  0.020
 NBH  plan-1  H14  0.020
 NBH  plan-1  H15  0.020
 NBH  plan-2  C20  0.020
 NBH  plan-2  C21  0.020
 NBH  plan-2  C22  0.020
 NBH  plan-2  C23  0.020
 NBH  plan-2  C24  0.020
 NBH  plan-2  C25  0.020
 NBH  plan-2  C26  0.020
 NBH  plan-2  S27  0.020
 NBH  plan-2  H23  0.020
 NBH  plan-2  H24  0.020
 NBH  plan-2  H25  0.020
 NBH  plan-2  H26  0.020
 NBH  plan-3  C12  0.020
 NBH  plan-3  C13  0.020
 NBH  plan-3  C14  0.020
 NBH  plan-3  C15  0.020
 NBH  plan-3  C16  0.020
 NBH  plan-3  N17  0.020
 NBH  plan-3  C32  0.020
 NBH  plan-3  C33  0.020
 NBH  plan-3  H18  0.020
 NBH  plan-3  H19  0.020
 NBH  plan-3  H32  0.020
 NBH  plan-3  H33  0.020
 NBH  plan-4  C16  0.020
 NBH  plan-4  N17  0.020
 NBH  plan-4  C18  0.020
 NBH  plan-4  O19  0.020
 NBH  plan-4  C20  0.020
 NBH  plan-4  H20  0.020

