# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:27:16 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5
#
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
 9LJ  9LJ  (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide  ligand  59  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9LJ
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
 9LJ  C4    C   CR16  0  -0.490   3.1135   2.6715   1.6872
 9LJ  C7    C   CR56  0   0.139   2.1409   2.0483   0.9053
 9LJ  C8    C   CR56  0   0.347   2.1783   0.6651   0.6787
 9LJ  C10   C   CR5   0   0.448   0.4707   1.6154  -0.3336
 9LJ  C13   C   CR16  0  -0.287  -0.8750   1.3757  -2.4315
 9LJ  C15   C   CR6   0  -0.025  -3.1743   2.0266  -2.4568
 9LJ  C17   C   CR16  0  -0.287  -1.8938   2.2991  -0.4584
 9LJ  C20   C   CR16  0  -0.266   1.5785  -1.8254  -1.2044
 9LJ  C21   C   C     0   0.602  -0.0753  -1.4913   0.7269
 9LJ  C24   C   C     0  -0.423   0.8228  -3.0167  -1.8023
 9LJ  C26   C   C     0  -0.432   2.5463  -3.2263  -3.6269
 9LJ  C28   C   C     0  -0.428   2.3656  -1.0935  -2.2903
 9LJ  C1    C   CR6   0   0.388   4.0885   1.8714   2.2249
 9LJ  C2    C   CR6   0   0.403   4.1085   0.4901   2.0041
 9LJ  C3    C   CR16  0  -0.455   3.1626  -0.1459   1.2365
 9LJ  N11   N   N     0  -0.452   1.0640   2.6044   0.2681
 9LJ  N9    N   NR5   0  -0.552   1.1014   0.4083  -0.1416
 9LJ  C19   C   CH1   0  -0.263   0.5742  -0.8939  -0.5273
 9LJ  C25   C   C     0  -0.433   1.7596  -3.9605  -2.5489
 9LJ  C27   C   C     0  -0.429   3.2981  -2.0382  -3.0404
 9LJ  N22   N   NH1   0  -0.765  -1.3845  -1.1373   0.8576
 9LJ  C29   C   CR6   0   0.415  -2.2481  -1.3797   1.9240
 9LJ  C30   C   CR6   0  -0.059  -3.6308  -1.2566   1.6953
 9LJ  C31   C   CR16  0  -0.245  -4.5491  -1.4417   2.7281
 9LJ  C32   C   CR16  0  -0.257  -4.1053  -1.7614   3.9962
 9LJ  C33   C   CR16  0  -0.229  -2.7413  -1.8893   4.2233
 9LJ  C34   C   CR16  0  -0.297  -1.8160  -1.7018   3.2083
 9LJ  C35   C   CSP   0   0.037  -4.1112  -0.9435   0.3908
 9LJ  N36   N   NS    0  -0.226  -4.4796  -0.6907  -0.6724
 9LJ  C12   C   CR6   0  -0.051  -0.7786   1.7571  -1.0946
 9LJ  C14   C   CR16  0  -0.197  -2.0716   1.5066  -3.1170
 9LJ  C16   C   CR16  0  -0.184  -3.0951   2.4329  -1.1343
 9LJ  F6    F   F     0  -0.308   5.0888  -0.2216   2.5721
 9LJ  F5    F   F     0  -0.310   5.0541   2.3995   2.9873
 9LJ  H1    H   HCR6  0   0.294   3.1015   3.7383   1.8672
 9LJ  H2    H   HCR6  0   0.289  -0.0103   0.9883  -2.9560
 9LJ  H3    H   HCR6  0   0.278  -1.8283   2.6059   0.5772
 9LJ  H4    H   HCR6  0   0.250   2.2813  -2.2250  -0.4684
 9LJ  H5    H   H     0   0.245   0.2932  -3.5685  -1.0212
 9LJ  H6    H   H     0   0.219   0.0570  -2.6436  -2.4927
 9LJ  H7    H   H     0   0.232   3.2427  -3.9087  -4.1198
 9LJ  H8    H   H     0   0.212   1.8574  -2.8730  -4.4018
 9LJ  H9    H   H     0   0.220   1.6650  -0.6401  -3.0018
 9LJ  H10   H   H     0   0.245   2.9475  -0.2743  -1.8628
 9LJ  H11   H   HCR6  0   0.302   3.2087  -1.2165   1.1063
 9LJ  H12   H   HCH1  0   0.287  -0.2010  -0.6989  -1.2699
 9LJ  H13   H   H     0   0.216   2.4541  -4.4198  -1.8376
 9LJ  H14   H   H     0   0.235   1.1811  -4.7770  -2.9866
 9LJ  H15   H   H     0   0.216   4.0745  -2.3979  -2.3566
 9LJ  H16   H   H     0   0.234   3.8146  -1.4876  -3.8295
 9LJ  H17   H   HNH1  0   0.413  -1.7932  -0.6677   0.0626
 9LJ  H18   H   HCR6  0   0.289  -5.6054  -1.3359   2.5224
 9LJ  H19   H   HCR6  0   0.277  -4.8141  -1.9070   4.7989
 9LJ  H20   H   HCR6  0   0.280  -2.3819  -2.1346   5.2135
 9LJ  H21   H   HCR6  0   0.295  -0.7658  -1.7981   3.4280
 9LJ  H22   H   HCR6  0   0.290  -2.1381   1.2086  -4.1542
 9LJ  H23   H   HCR6  0   0.289  -3.9603   2.8403  -0.6302
 9LJ  O23   O   O     0  -0.422   0.5478  -2.1473   1.5307
 9LJ  CL18  CL  CL    0  -0.115  -4.6764   2.1681  -3.2981

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
 9LJ  C32   C33  aromatic  1.389  0.020  1.389
 9LJ  C32   C31  aromatic  1.381  0.020  1.381
 9LJ  C33   C34  aromatic  1.386  0.020  1.386
 9LJ  C31   C30  aromatic  1.394  0.020  1.394
 9LJ  C14   C13  aromatic  1.385  0.020  1.385
 9LJ  C14   C15  aromatic  1.386  0.020  1.386
 9LJ  C34   C29  aromatic  1.393  0.020  1.393
 9LJ  C30   C29  aromatic  1.407  0.020  1.407
 9LJ  C30   C35  single    1.425  0.020  1.425
 9LJ  C13   C12  aromatic  1.394  0.020  1.394
 9LJ  CL18  C15  single    1.727  0.020  1.727
 9LJ  C29   N22  single    1.394  0.020  1.394
 9LJ  N11   C7   aromatic  1.369  0.020  1.369
 9LJ  N11   C10  aromatic  1.301  0.020  1.301
 9LJ  C35   N36  triple    1.153  0.020  1.153
 9LJ  C15   C16  aromatic  1.386  0.020  1.386
 9LJ  C4    C7   aromatic  1.395  0.020  1.395
 9LJ  C4    C1   aromatic  1.371  0.020  1.371
 9LJ  F5    C1   single    1.339  0.020  1.339
 9LJ  C7    C8   aromatic  1.402  0.020  1.402
 9LJ  C12   C10  single    1.470  0.020  1.470
 9LJ  C12   C17  aromatic  1.394  0.020  1.394
 9LJ  C10   N9   aromatic  1.375  0.020  1.375
 9LJ  N22   C21  single    1.362  0.020  1.362
 9LJ  C1    C2   aromatic  1.399  0.020  1.399
 9LJ  C16   C17  aromatic  1.385  0.020  1.385
 9LJ  C8    N9   aromatic  1.378  0.020  1.378
 9LJ  C8    C3   aromatic  1.392  0.020  1.392
 9LJ  N9    C19  single    1.457  0.020  1.457
 9LJ  C2    C3   aromatic  1.374  0.020  1.374
 9LJ  C2    F6   single    1.338  0.020  1.338
 9LJ  C21   C19  single    1.534  0.020  1.534
 9LJ  C21   O23  double    1.210  0.020  1.210
 9LJ  C19   C20  single    1.528  0.020  1.528
 9LJ  C20   C28  single    1.528  0.020  1.528
 9LJ  C20   C24  single    1.532  0.020  1.532
 9LJ  C28   C27  single    1.525  0.020  1.525
 9LJ  C24   C25  single    1.525  0.020  1.525
 9LJ  C27   C26  single    1.523  0.020  1.523
 9LJ  C25   C26  single    1.523  0.020  1.523
 9LJ  C4    H1   single    0.930  0.020  1.080
 9LJ  C13   H2   single    0.930  0.020  1.080
 9LJ  C17   H3   single    0.930  0.020  1.080
 9LJ  C20   H4   single    0.970  0.020  1.090
 9LJ  C24   H5   single    0.970  0.020  1.090
 9LJ  C24   H6   single    0.970  0.020  1.090
 9LJ  C26   H7   single    0.970  0.020  1.090
 9LJ  C26   H8   single    0.970  0.020  1.090
 9LJ  C28   H9   single    0.970  0.020  1.090
 9LJ  C28   H10  single    0.970  0.020  1.090
 9LJ  C3    H11  single    0.930  0.020  1.080
 9LJ  C19   H12  single    0.970  0.020  1.090
 9LJ  C25   H13  single    0.970  0.020  1.090
 9LJ  C25   H14  single    0.970  0.020  1.090
 9LJ  C27   H15  single    0.970  0.020  1.090
 9LJ  C27   H16  single    0.970  0.020  1.090
 9LJ  N22   H17  single    0.860  0.020  1.020
 9LJ  C31   H18  single    0.930  0.020  1.080
 9LJ  C32   H19  single    0.930  0.020  1.080
 9LJ  C33   H20  single    0.930  0.020  1.080
 9LJ  C34   H21  single    0.930  0.020  1.080
 9LJ  C14   H22  single    0.930  0.020  1.080
 9LJ  C16   H23  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
 9LJ  H1    C4   C1   121.20  3.000
 9LJ  H1    C4   C7   121.74  3.000
 9LJ  C1    C4   C7   117.06  3.000
 9LJ  N11   C7   C8   110.26  3.000
 9LJ  C8    C7   C4   120.85  3.000
 9LJ  N11   C7   C4   128.88  3.000
 9LJ  N9    C8   C3   133.05  3.000
 9LJ  C3    C8   C7   121.92  3.000
 9LJ  N9    C8   C7   105.03  3.000
 9LJ  C12   C10  N9   123.14  3.000
 9LJ  N9    C10  N11  113.18  3.000
 9LJ  C12   C10  N11  123.63  3.000
 9LJ  H2    C13  C14  118.93  3.000
 9LJ  H2    C13  C12  120.48  3.000
 9LJ  C14   C13  C12  120.58  3.000
 9LJ  CL18  C15  C16  119.37  3.000
 9LJ  C16   C15  C14  121.26  3.000
 9LJ  CL18  C15  C14  119.37  3.000
 9LJ  H3    C17  C16  119.48  3.000
 9LJ  H3    C17  C12  119.92  3.000
 9LJ  C16   C17  C12  120.59  3.000
 9LJ  H4    C20  C19  110.31  3.000
 9LJ  H4    C20  C28  108.81  3.000
 9LJ  C19   C20  C28  111.19  3.000
 9LJ  H4    C20  C24  107.19  3.000
 9LJ  C28   C20  C24  110.44  3.000
 9LJ  C19   C20  C24  108.82  3.000
 9LJ  N22   C21  O23  124.88  3.000
 9LJ  O23   C21  C19  122.43  3.000
 9LJ  N22   C21  C19  112.59  3.000
 9LJ  H6    C24  H5   106.46  3.000
 9LJ  H6    C24  C25  109.35  3.000
 9LJ  H5    C24  C25  109.57  3.000
 9LJ  H6    C24  C20  109.00  3.000
 9LJ  H5    C24  C20  110.64  3.000
 9LJ  C25   C24  C20  111.67  3.000
 9LJ  H8    C26  H7   106.45  3.000
 9LJ  H8    C26  C27  109.34  3.000
 9LJ  H7    C26  C27  110.26  3.000
 9LJ  H8    C26  C25  109.35  3.000
 9LJ  H7    C26  C25  110.33  3.000
 9LJ  C27   C26  C25  111.00  3.000
 9LJ  H10   C28  H9   106.52  3.000
 9LJ  H10   C28  C27  109.36  3.000
 9LJ  H9    C28  C27  109.12  3.000
 9LJ  H10   C28  C20  110.83  3.000
 9LJ  H9    C28  C20  109.28  3.000
 9LJ  C27   C28  C20  111.58  3.000
 9LJ  F5    C1   C2   117.97  3.000
 9LJ  C2    C1   C4   121.64  3.000
 9LJ  F5    C1   C4   120.39  3.000
 9LJ  F6    C2   C3   119.69  3.000
 9LJ  F6    C2   C1   117.95  3.000
 9LJ  C3    C2   C1   122.36  3.000
 9LJ  H11   C3   C2   119.80  3.000
 9LJ  H11   C3   C8   124.03  3.000
 9LJ  C2    C3   C8   116.16  3.000
 9LJ  C10   N11  C7   105.38  3.000
 9LJ  C19   N9   C10  125.56  3.000
 9LJ  C19   N9   C8   127.37  3.000
 9LJ  C10   N9   C8   106.13  3.000
 9LJ  H12   C19  N9   106.11  3.000
 9LJ  H12   C19  C21  108.99  3.000
 9LJ  N9    C19  C21  106.55  3.000
 9LJ  H12   C19  C20  105.93  3.000
 9LJ  C21   C19  C20  113.79  3.000
 9LJ  N9    C19  C20  115.11  3.000
 9LJ  H14   C25  H13  106.42  3.000
 9LJ  H14   C25  C26  110.51  3.000
 9LJ  H13   C25  C26  109.54  3.000
 9LJ  H14   C25  C24  109.47  3.000
 9LJ  H13   C25  C24  109.34  3.000
 9LJ  C26   C25  C24  111.43  3.000
 9LJ  H16   C27  H15  106.34  3.000
 9LJ  H16   C27  C28  109.41  3.000
 9LJ  H15   C27  C28  109.26  3.000
 9LJ  H16   C27  C26  110.39  3.000
 9LJ  H15   C27  C26  109.52  3.000
 9LJ  C28   C27  C26  111.77  3.000
 9LJ  H17   N22  C29  115.63  3.000
 9LJ  H17   N22  C21  115.74  3.000
 9LJ  C29   N22  C21  128.59  3.000
 9LJ  C34   C29  C30  118.36  3.000
 9LJ  C30   C29  N22  118.00  3.000
 9LJ  C34   C29  N22  123.61  3.000
 9LJ  C35   C30  C31  119.03  3.000
 9LJ  C35   C30  C29  119.96  3.000
 9LJ  C31   C30  C29  121.01  3.000
 9LJ  H18   C31  C32  120.74  3.000
 9LJ  H18   C31  C30  119.30  3.000
 9LJ  C32   C31  C30  119.95  3.000
 9LJ  H19   C32  C33  120.69  3.000
 9LJ  H19   C32  C31  120.17  3.000
 9LJ  C33   C32  C31  119.15  3.000
 9LJ  H20   C33  C34  118.63  3.000
 9LJ  H20   C33  C32  119.80  3.000
 9LJ  C34   C33  C32  121.56  3.000
 9LJ  H21   C34  C33  119.29  3.000
 9LJ  H21   C34  C29  120.75  3.000
 9LJ  C33   C34  C29  119.96  3.000
 9LJ  N36   C35  C30  180.00  3.000
 9LJ  C17   C12  C13  119.28  3.000
 9LJ  C17   C12  C10  118.77  3.000
 9LJ  C13   C12  C10  121.95  3.000
 9LJ  H22   C14  C15  120.75  3.000
 9LJ  H22   C14  C13  120.12  3.000
 9LJ  C15   C14  C13  119.13  3.000
 9LJ  H23   C16  C17  120.21  3.000
 9LJ  H23   C16  C15  120.64  3.000
 9LJ  C17   C16  C15  119.14  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
 9LJ  CONST_01  C10   N11  C7   C4   180.00   0.0  0
 9LJ  CONST_02  N9    C8   C7   C4   180.00   0.0  0
 9LJ  CONST_03  C3    C8   C7   C4     0.00   0.0  0
 9LJ  CONST_04  C3    C2   C1   C4     0.00   0.0  0
 9LJ  CONST_05  C12   C10  N11  C7   180.00   0.0  0
 9LJ  CONST_06  N9    C10  N11  C7     0.00   0.0  0
 9LJ  CONST_07  C2    C1   C4   C7     0.00   0.0  0
 9LJ  CONST_08  C10   N9   C8   C7     0.00   0.0  0
 9LJ  CONST_09  C2    C3   C8   C7     0.00   0.0  0
 9LJ  CONST_10  C10   N11  C7   C8     0.00   0.0  0
 9LJ  CONST_11  C1    C4   C7   C8     0.00   0.0  0
 9LJ  CONST_12  N11   C10  N9   C8     0.00   0.0  0
 9LJ  CONST_13  C12   C10  N9   C8   180.00   0.0  0
 9LJ  CONST_14  C1    C2   C3   C8     0.00   0.0  0
 9LJ  CONST_15  C14   C13  C12  C10  180.00   0.0  0
 9LJ  CONST_16  C16   C17  C12  C10  180.00   0.0  0
 9LJ  CONST_17  C3    C8   N9   C10  180.00   0.0  0
 9LJ  CONST_18  C16   C15  C14  C13    0.00   0.0  0
 9LJ  CONST_21  C16   C17  C12  C13    0.00   0.0  0
 9LJ  CONST_22  C12   C13  C14  C15    0.00   0.0  0
 9LJ  CONST_23  C12   C17  C16  C15    0.00   0.0  0
 9LJ  CONST_24  C14   C13  C12  C17    0.00   0.0  0
 9LJ  CONST_27  C14   C15  C16  C17    0.00   0.0  0
 9LJ  CONST_28  N11   C7   C4   C1   180.00   0.0  0
 9LJ  CONST_29  N9    C8   C3   C2   180.00   0.0  0
 9LJ  CONST_30  N11   C7   C8   C3   180.00   0.0  0
 9LJ  CONST_31  N9    C8   C7   N11    0.00   0.0  0
 9LJ  CONST_32  C32   C33  C34  C29    0.00   0.0  0
 9LJ  CONST_33  C32   C31  C30  C29    0.00   0.0  0
 9LJ  CONST_34  C33   C32  C31  C30    0.00   0.0  0
 9LJ  CONST_35  C33   C34  C29  C30    0.00   0.0  0
 9LJ  CONST_36  C34   C33  C32  C31    0.00   0.0  0
 9LJ  CONST_37  C34   C29  C30  C31    0.00   0.0  0
 9LJ  CONST_38  F6    C2   C1   C4   180.00   0.0  0
 9LJ  CONST_39  F5    C1   C4   C7   180.00   0.0  0
 9LJ  CONST_40  C19   N9   C8   C7   180.00   0.0  0
 9LJ  CONST_41  F6    C2   C3   C8   180.00   0.0  0
 9LJ  CONST_42  CL18  C15  C14  C13  180.00   0.0  0
 9LJ  CONST_43  CL18  C15  C16  C17  180.00   0.0  0
 9LJ  CONST_44  C19   N9   C8   C3     0.00   0.0  0
 9LJ  CONST_45  F5    C1   C2   C3   180.00   0.0  0
 9LJ  CONST_46  C19   N9   C10  N11  180.00   0.0  0
 9LJ  CONST_47  C12   C10  N9   C19    0.00   0.0  0
 9LJ  CONST_48  C33   C34  C29  N22  180.00   0.0  0
 9LJ  CONST_49  C31   C30  C29  N22  180.00   0.0  0
 9LJ  CONST_50  C35   C30  C31  C32  180.00   0.0  0
 9LJ  CONST_51  C35   C30  C29  C34  180.00   0.0  0
 9LJ  CONST_52  H11   C3   C8   C7   180.00   0.0  0
 9LJ  CONST_53  H1    C4   C7   C8   180.00   0.0  0
 9LJ  CONST_54  H2    C13  C12  C10    0.00   0.0  0
 9LJ  CONST_55  H3    C17  C12  C10    0.00   0.0  0
 9LJ  CONST_56  H20   C33  C34  C29  180.00   0.0  0
 9LJ  CONST_57  H18   C31  C30  C29  180.00   0.0  0
 9LJ  CONST_58  H19   C32  C31  C30  180.00   0.0  0
 9LJ  CONST_59  H21   C34  C29  C30  180.00   0.0  0
 9LJ  CONST_60  H22   C14  C13  C12  180.00   0.0  0
 9LJ  CONST_61  H23   C16  C17  C12  180.00   0.0  0
 9LJ  CONST_64  H17   N22  C29  C30    0.00   0.0  0
 9LJ  CONST_65  C29   N22  C21  C19  180.00   0.0  0
 9LJ  CONST_66  C29   N22  C21  O23    0.00   0.0  0
 9LJ  Var_01    C26   C27  C28  C20   55.38  30.0  1
 9LJ  Var_02    C26   C25  C24  C20  -55.64  30.0  1
 9LJ  Var_03    C27   C26  C25  C24   54.96  30.0  1
 9LJ  Var_04    C25   C26  C27  C28  -54.92  30.0  1

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
 9LJ  chir_01  C20  C19  C28  C24  positiv
 9LJ  chir_02  C19  N9   C20  C21  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
 9LJ  plan-1  N22   0.020
 9LJ  plan-1  C29   0.020
 9LJ  plan-1  C30   0.020
 9LJ  plan-1  C31   0.020
 9LJ  plan-1  C32   0.020
 9LJ  plan-1  C33   0.020
 9LJ  plan-1  C34   0.020
 9LJ  plan-1  C35   0.020
 9LJ  plan-1  N36   0.020
 9LJ  plan-1  H18   0.020
 9LJ  plan-1  H19   0.020
 9LJ  plan-1  H20   0.020
 9LJ  plan-1  H21   0.020
 9LJ  plan-2  C10   0.020
 9LJ  plan-2  C13   0.020
 9LJ  plan-2  C15   0.020
 9LJ  plan-2  C17   0.020
 9LJ  plan-2  C12   0.020
 9LJ  plan-2  C14   0.020
 9LJ  plan-2  C16   0.020
 9LJ  plan-2  H2    0.020
 9LJ  plan-2  H3    0.020
 9LJ  plan-2  H22   0.020
 9LJ  plan-2  H23   0.020
 9LJ  plan-2  CL18  0.020
 9LJ  plan-3  C4    0.020
 9LJ  plan-3  C7    0.020
 9LJ  plan-3  C8    0.020
 9LJ  plan-3  C10   0.020
 9LJ  plan-3  C1    0.020
 9LJ  plan-3  C2    0.020
 9LJ  plan-3  C3    0.020
 9LJ  plan-3  N11   0.020
 9LJ  plan-3  N9    0.020
 9LJ  plan-3  C19   0.020
 9LJ  plan-3  C12   0.020
 9LJ  plan-3  F6    0.020
 9LJ  plan-3  F5    0.020
 9LJ  plan-3  H1    0.020
 9LJ  plan-3  H11   0.020
 9LJ  plan-4  C21   0.020
 9LJ  plan-4  C19   0.020
 9LJ  plan-4  N22   0.020
 9LJ  plan-4  C29   0.020
 9LJ  plan-4  H17   0.020
 9LJ  plan-4  O23   0.020

