# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 04:43:34 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cccc(CN2[C@@H](C)[C@@H](N)[C@H](c3cccc(Cl)c3F)[C@]24C(=O)Nc5cc(Cl)ccc45)c1
#
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
 6SS  6SS  (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one  ligand  61  35  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6SS
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
 6SS  C2   C   CR6   0  -0.233  -4.5437   1.4591  -1.1229
 6SS  C3   C   CR16  0  -0.226  -4.8495   2.6511  -0.4899
 6SS  C4   C   CR16  0  -0.263  -3.8132   3.4590  -0.0484
 6SS  C5   C   CR16  0  -0.290  -2.4935   3.0747  -0.2282
 6SS  C6   C   CR6   0  -0.055  -2.1639   1.8691  -0.8447
 6SS  C7   C   CR15  0  -0.325  -0.7453   1.3996  -1.0220
 6SS  C12  C   CR15  0  -0.053   1.6371   1.6659  -0.8600
 6SS  C17  C   CR6   0   0.138   3.3458  -0.5836   0.4187
 6SS  C18  C   CR16  0  -0.300   3.3550  -1.6619  -0.4680
 6SS  C19  C   CR16  0  -0.231   4.5597  -2.1671  -0.9168
 6SS  C21  C   CR6   0   0.404   5.7661  -0.5476   0.3824
 6SS  C23  C   CH2   0  -0.187   8.1458  -0.3990   0.4322
 6SS  C24  C   CH3   0  -0.684   9.1978   0.4359   1.1229
 6SS  C27  C   CR56  0   0.131  -0.8607  -0.8852   0.0977
 6SS  C30  C   CR6   0  -0.049  -2.3608  -3.1431   0.5014
 6SS  C32  C   CR16  0  -0.268  -2.4775  -2.1107   1.4271
 6SS  C33  C   CR56  0   0.379  -1.7014  -0.9911   1.1993
 6SS  C35  C   CR5   0   0.558  -0.6691   1.0209   1.4789
 6SS  C37  C   CR6   0   0.626  -3.2197   1.0890  -1.2980
 6SS  CL1  CL  CL    0  -0.097  -5.7897   0.4207  -1.7089
 6SS  C9   C   CR15  0  -0.100   0.3343   2.4820  -1.0630
 6SS  N11  N   NH2   0  -0.791   0.2031   3.3219  -2.2252
 6SS  C14  C   CH3   0  -0.668   2.3452   1.3221  -2.1625
 6SS  N15  N   NR5   0  -0.432   1.1998   0.4634  -0.1487
 6SS  C20  C   CR16  0  -0.400   5.7731  -1.6198  -0.5029
 6SS  O22  O   O2    0  -0.475   6.8706   0.0595   0.8574
 6SS  C25  C   CR16  0  -0.415   4.5451  -0.0351   0.8345
 6SS  C26  C   C     0  -0.044  -0.2172   0.4694   0.0989
 6SS  C28  C   CR16  0  -0.341  -0.7515  -1.9267  -0.7932
 6SS  C29  C   CR16  0  -0.227  -1.5101  -3.0777  -0.5921
 6SS  CL2  CL  CL    0  -0.126  -3.3119  -4.5736   0.7410
 6SS  N34  N   NR15  0  -0.735  -1.5886   0.1523   1.9803
 6SS  O36  O   O     0  -0.436  -0.2842   2.0360   2.0167
 6SS  F38  F   F     0  -0.287  -2.9711  -0.0543  -1.9416
 6SS  H1   H   HCR6  0   0.288  -5.8814   2.9430  -0.3517
 6SS  H2   H   HCR6  0   0.271  -4.0402   4.3993   0.4348
 6SS  H3   H   HCR6  0   0.267  -1.7091   3.7338   0.1142
 6SS  H4   H   HCR5  0   0.280  -0.6812   0.8210  -1.9505
 6SS  H5   H   HCR5  0   0.226   2.3248   2.2465  -0.2320
 6SS  H6   H   HCH2  0   0.257   1.4984  -0.8304   1.4316
 6SS  H7   H   HCH2  0   0.234   2.2382   0.7449   1.6775
 6SS  H8   H   HCR6  0   0.242   2.4200  -2.0885  -0.8090
 6SS  H9   H   HCR6  0   0.255   4.5719  -3.0027  -1.6050
 6SS  H10  H   HCH2  0   0.223   8.2372  -0.3083  -0.6557
 6SS  H11  H   HCH2  0   0.223   8.2732  -1.4567   0.6862
 6SS  H12  H   HCH3  0   0.235   9.0975   1.4921   0.8728
 6SS  H13  H   HCH3  0   0.235   9.1435   0.3280   2.2063
 6SS  H14  H   HCH3  0   0.238  10.1866   0.1091   0.8033
 6SS  H15  H   HCR6  0   0.289  -3.1355  -2.1891   2.2818
 6SS  H16  H   HCR5  0   0.261   0.2291   3.1248  -0.1882
 6SS  H17  H   HNH2  0   0.353   0.8703   4.0818  -2.1891
 6SS  H18  H   HNH2  0   0.347   0.3964   2.8057  -3.0745
 6SS  H20  H   HCH3  0   0.219   2.6799   2.2229  -2.6795
 6SS  H21  H   HCH3  0   0.247   3.2222   0.7074  -1.9698
 6SS  H22  H   HCH3  0   0.216   1.6936   0.7595  -2.8344
 6SS  H24  H   HCR6  0   0.275   6.6956  -2.0414  -0.8779
 6SS  H25  H   HCR6  0   0.252   4.5503   0.8044   1.5207
 6SS  H26  H   HCR6  0   0.257  -0.0812  -1.8595  -1.6414
 6SS  H27  H   HCR6  0   0.278  -1.4384  -3.9093  -1.2791
 6SS  H28  H   HNR5  0   0.413  -2.0359   0.2736   2.8771
 6SS  C16  C   CH2   0  -0.379   2.0390  -0.0264   0.9207

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
 6SS  CL2  C30  single    1.734  0.020  1.734
 6SS  C30  C32  aromatic  1.392  0.020  1.392
 6SS  C30  C29  aromatic  1.387  0.020  1.387
 6SS  C32  C33  aromatic  1.381  0.020  1.381
 6SS  CL1  C2   single    1.725  0.020  1.725
 6SS  C29  C28  aromatic  1.393  0.020  1.393
 6SS  C33  N34  single    1.389  0.020  1.389
 6SS  C33  C27  aromatic  1.390  0.020  1.390
 6SS  C2   C3   aromatic  1.384  0.020  1.384
 6SS  C2   C37  aromatic  1.386  0.020  1.386
 6SS  C28  C27  aromatic  1.375  0.020  1.375
 6SS  C3   C4   aromatic  1.386  0.020  1.386
 6SS  F38  C37  single    1.335  0.020  1.335
 6SS  N34  C35  single    1.361  0.020  1.361
 6SS  C27  C26  single    1.500  0.020  1.500
 6SS  C37  C6   aromatic  1.389  0.020  1.389
 6SS  C4   C5   aromatic  1.386  0.020  1.386
 6SS  C35  C26  single    1.553  0.020  1.553
 6SS  C35  O36  double    1.212  0.020  1.212
 6SS  C6   C5   aromatic  1.394  0.020  1.394
 6SS  C6   C7   single    1.505  0.020  1.505
 6SS  C26  C7   single    1.549  0.020  1.549
 6SS  C26  N15  single    1.439  0.020  1.439
 6SS  C7   C9   single    1.529  0.020  1.529
 6SS  C18  C19  aromatic  1.381  0.020  1.381
 6SS  C18  C17  aromatic  1.396  0.020  1.396
 6SS  C16  N15  single    1.445  0.020  1.445
 6SS  C16  C17  single    1.507  0.020  1.507
 6SS  N15  C12  single    1.464  0.020  1.464
 6SS  C19  C20  aromatic  1.394  0.020  1.394
 6SS  C17  C25  aromatic  1.383  0.020  1.383
 6SS  C9   C12  single    1.551  0.020  1.551
 6SS  C9   N11  single    1.440  0.020  1.440
 6SS  C12  C14  single    1.522  0.020  1.522
 6SS  C20  C21  aromatic  1.391  0.020  1.391
 6SS  C25  C21  aromatic  1.399  0.020  1.399
 6SS  C21  O22  single    1.347  0.020  1.347
 6SS  O22  C23  single    1.420  0.020  1.420
 6SS  C23  C24  single    1.510  0.020  1.510
 6SS  C3   H1   single    0.930  0.020  1.080
 6SS  C4   H2   single    0.930  0.020  1.080
 6SS  C5   H3   single    0.930  0.020  1.080
 6SS  C7   H4   single    0.970  0.020  1.090
 6SS  C12  H5   single    0.970  0.020  1.090
 6SS  C16  H6   single    0.970  0.020  1.090
 6SS  C16  H7   single    0.970  0.020  1.090
 6SS  C18  H8   single    0.930  0.020  1.080
 6SS  C19  H9   single    0.930  0.020  1.080
 6SS  C23  H10  single    0.970  0.020  1.090
 6SS  C23  H11  single    0.970  0.020  1.090
 6SS  C24  H12  single    0.970  0.020  1.090
 6SS  C24  H13  single    0.970  0.020  1.090
 6SS  C24  H14  single    0.970  0.020  1.090
 6SS  C32  H15  single    0.930  0.020  1.080
 6SS  C9   H16  single    0.970  0.020  1.090
 6SS  N11  H17  single    0.890  0.020  1.040
 6SS  N11  H18  single    0.890  0.020  1.040
 6SS  C14  H20  single    0.970  0.020  1.090
 6SS  C14  H21  single    0.970  0.020  1.090
 6SS  C14  H22  single    0.970  0.020  1.090
 6SS  C20  H24  single    0.930  0.020  1.080
 6SS  C25  H25  single    0.930  0.020  1.080
 6SS  C28  H26  single    0.930  0.020  1.080
 6SS  C29  H27  single    0.930  0.020  1.080
 6SS  N34  H28  single    0.860  0.020  1.020

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
 6SS  CL1  C2   C37  119.11  3.000
 6SS  C37  C2   C3   119.93  3.000
 6SS  CL1  C2   C3   120.96  3.000
 6SS  H1   C3   C4   121.03  3.000
 6SS  H1   C3   C2   120.12  3.000
 6SS  C4   C3   C2   118.85  3.000
 6SS  H2   C4   C5   119.93  3.000
 6SS  H2   C4   C3   119.48  3.000
 6SS  C5   C4   C3   120.59  3.000
 6SS  H3   C5   C6   119.75  3.000
 6SS  H3   C5   C4   118.75  3.000
 6SS  C6   C5   C4   121.49  3.000
 6SS  C37  C6   C7   120.20  3.000
 6SS  C7   C6   C5   123.02  3.000
 6SS  C37  C6   C5   116.78  3.000
 6SS  H4   C7   C26  106.02  3.000
 6SS  H4   C7   C9   108.04  3.000
 6SS  C26  C7   C9   101.75  3.000
 6SS  H4   C7   C6   108.64  3.000
 6SS  C9   C7   C6   116.61  3.000
 6SS  C26  C7   C6   115.05  3.000
 6SS  H5   C12  N15  110.10  3.000
 6SS  H5   C12  C14  108.53  3.000
 6SS  N15  C12  C14  111.67  3.000
 6SS  H5   C12  C9   108.84  3.000
 6SS  C14  C12  C9   113.44  3.000
 6SS  N15  C12  C9   104.18  3.000
 6SS  C25  C17  C18  119.44  3.000
 6SS  C25  C17  C16  120.36  3.000
 6SS  C18  C17  C16  120.20  3.000
 6SS  H8   C18  C19  120.45  3.000
 6SS  H8   C18  C17  119.90  3.000
 6SS  C19  C18  C17  119.64  3.000
 6SS  H9   C19  C20  118.82  3.000
 6SS  H9   C19  C18  119.91  3.000
 6SS  C20  C19  C18  121.27  3.000
 6SS  C25  C21  O22  115.89  3.000
 6SS  O22  C21  C20  124.61  3.000
 6SS  C25  C21  C20  119.50  3.000
 6SS  H11  C23  H10  107.49  3.000
 6SS  H11  C23  O22  110.29  3.000
 6SS  H10  C23  O22  110.21  3.000
 6SS  H11  C23  C24  110.29  3.000
 6SS  H10  C23  C24  110.51  3.000
 6SS  O22  C23  C24  108.06  3.000
 6SS  H14  C24  H13  107.89  3.000
 6SS  H14  C24  H12  107.86  3.000
 6SS  H13  C24  H12  108.62  3.000
 6SS  H14  C24  C23  109.40  3.000
 6SS  H13  C24  C23  111.42  3.000
 6SS  H12  C24  C23  111.51  3.000
 6SS  C28  C27  C26  130.59  3.000
 6SS  C26  C27  C33  109.13  3.000
 6SS  C28  C27  C33  120.26  3.000
 6SS  CL2  C30  C29  118.95  3.000
 6SS  C29  C30  C32  122.75  3.000
 6SS  CL2  C30  C32  118.29  3.000
 6SS  H15  C32  C33  122.07  3.000
 6SS  H15  C32  C30  121.53  3.000
 6SS  C33  C32  C30  116.39  3.000
 6SS  N34  C33  C32  128.32  3.000
 6SS  N34  C33  C27  109.50  3.000
 6SS  C32  C33  C27  122.17  3.000
 6SS  O36  C35  N34  125.87  3.000
 6SS  O36  C35  C26  126.83  3.000
 6SS  N34  C35  C26  107.30  3.000
 6SS  F38  C37  C6   119.78  3.000
 6SS  C6   C37  C2   122.35  3.000
 6SS  F38  C37  C2   117.87  3.000
 6SS  H16  C9   N11  107.14  3.000
 6SS  H16  C9   C12  106.64  3.000
 6SS  N11  C9   C12  119.29  3.000
 6SS  H16  C9   C7   109.11  3.000
 6SS  N11  C9   C7   111.72  3.000
 6SS  C12  C9   C7   102.54  3.000
 6SS  H18  N11  H17  106.67  3.000
 6SS  H18  N11  C9   111.24  3.000
 6SS  H17  N11  C9   110.44  3.000
 6SS  H22  C14  H21  107.39  3.000
 6SS  H22  C14  H20  108.47  3.000
 6SS  H21  C14  H20  107.64  3.000
 6SS  H22  C14  C12  111.43  3.000
 6SS  H21  C14  C12  110.55  3.000
 6SS  H20  C14  C12  111.21  3.000
 6SS  C26  N15  C16  116.50  3.000
 6SS  C16  N15  C12  117.68  3.000
 6SS  C26  N15  C12  111.99  3.000
 6SS  H24  C20  C21  121.71  3.000
 6SS  H24  C20  C19  119.12  3.000
 6SS  C21  C20  C19  119.17  3.000
 6SS  C23  O22  C21  119.02  3.000
 6SS  H25  C25  C21  118.93  3.000
 6SS  H25  C25  C17  120.10  3.000
 6SS  C21  C25  C17  120.96  3.000
 6SS  N15  C26  C35  116.17  3.000
 6SS  N15  C26  C27  114.76  3.000
 6SS  C35  C26  C27  101.33  3.000
 6SS  N15  C26  C7   102.34  3.000
 6SS  C35  C26  C7   109.29  3.000
 6SS  C27  C26  C7   113.30  3.000
 6SS  H26  C28  C29  120.09  3.000
 6SS  H26  C28  C27  120.63  3.000
 6SS  C29  C28  C27  119.28  3.000
 6SS  H27  C29  C28  120.51  3.000
 6SS  H27  C29  C30  120.36  3.000
 6SS  C28  C29  C30  119.13  3.000
 6SS  H28  N34  C35  123.37  3.000
 6SS  H28  N34  C33  124.22  3.000
 6SS  C35  N34  C33  111.90  3.000
 6SS  H7   C16  H6   106.46  3.000
 6SS  H7   C16  N15  112.15  3.000
 6SS  H6   C16  N15  107.90  3.000
 6SS  H7   C16  C17  109.38  3.000
 6SS  H6   C16  C17  108.18  3.000
 6SS  N15  C16  C17  112.49  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
 6SS  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 6SS  CONST_02  C5   C6   C37  C2      0.00   0.0  0
 6SS  CONST_03  C6   C37  C2   C3      0.00   0.0  0
 6SS  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 6SS  CONST_05  C37  C2   C3   C4      0.00   0.0  0
 6SS  CONST_06  C37  C6   C5   C4      0.00   0.0  0
 6SS  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 6SS  CONST_08  C20  C21  C25  C17     0.00   0.0  0
 6SS  CONST_09  C21  C20  C19  C18     0.00   0.0  0
 6SS  CONST_10  C21  C25  C17  C18     0.00   0.0  0
 6SS  CONST_11  C25  C17  C18  C19     0.00   0.0  0
 6SS  CONST_12  C25  C21  C20  C19     0.00   0.0  0
 6SS  CONST_13  C30  C32  C33  C27     0.00   0.0  0
 6SS  CONST_14  C30  C29  C28  C27     0.00   0.0  0
 6SS  CONST_15  C28  C29  C30  C32     0.00   0.0  0
 6SS  CONST_16  C28  C27  C33  C32     0.00   0.0  0
 6SS  CONST_17  C29  C30  C32  C33     0.00   0.0  0
 6SS  CONST_18  C29  C28  C27  C33     0.00   0.0  0
 6SS  CONST_19  C7   C6   C37  C2    180.00   0.0  0
 6SS  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 6SS  CONST_21  C26  C27  C33  C32   180.00   0.0  0
 6SS  CONST_22  N34  C33  C27  C26     0.00   0.0  0
 6SS  CONST_23  C29  C28  C27  C26   180.00   0.0  0
 6SS  CONST_24  C26  C35  N34  C33     0.00   0.0  0
 6SS  CONST_25  F38  C37  C2   C3    180.00   0.0  0
 6SS  CONST_26  CL1  C2   C3   C4    180.00   0.0  0
 6SS  CONST_27  F38  C37  C6   C5    180.00   0.0  0
 6SS  CONST_28  CL1  C2   C37  C6    180.00   0.0  0
 6SS  CONST_29  F38  C37  C6   C7      0.00   0.0  0
 6SS  CONST_30  C19  C18  C17  C16   180.00   0.0  0
 6SS  CONST_31  C21  C25  C17  C16   180.00   0.0  0
 6SS  CONST_32  O22  C21  C25  C17   180.00   0.0  0
 6SS  CONST_33  O22  C21  C20  C19   180.00   0.0  0
 6SS  CONST_34  CL2  C30  C32  C33   180.00   0.0  0
 6SS  CONST_35  CL2  C30  C29  C28   180.00   0.0  0
 6SS  CONST_36  O36  C35  N34  C33   180.00   0.0  0
 6SS  CONST_37  H2   C4   C3   C2    180.00   0.0  0
 6SS  CONST_38  H3   C5   C4   C3    180.00   0.0  0
 6SS  CONST_39  H1   C3   C4   C5    180.00   0.0  0
 6SS  CONST_40  H9   C19  C18  C17   180.00   0.0  0
 6SS  CONST_41  H24  C20  C19  C18   180.00   0.0  0
 6SS  CONST_42  H25  C25  C17  C18   180.00   0.0  0
 6SS  CONST_43  H15  C32  C33  C27   180.00   0.0  0
 6SS  CONST_44  H27  C29  C28  C27   180.00   0.0  0
 6SS  CONST_45  H26  C28  C29  C30   180.00   0.0  0
 6SS  CONST_46  H8   C18  C19  C20   180.00   0.0  0
 6SS  CONST_47  H28  N34  C35  C26   180.00   0.0  0
 6SS  Var_01    C17  C16  N15  C12   -68.87  30.0  1
 6SS  Var_02    N15  C16  C17  C18   -60.20  30.0  2
 6SS  Var_03    C20  C21  O22  C23     0.60  30.0  2
 6SS  Var_04    C24  C23  O22  C21  -179.31  30.0  3
 6SS  Var_05    H12  C24  C23  O22   -60.14  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
 6SS  chir_01  C7   C6   C26  C9   positiv
 6SS  chir_02  C12  N15  C9   C14  positiv
 6SS  chir_03  C9   N11  C12  C7   positiv
 6SS  chir_04  C26  C27  C35  C7   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
 6SS  plan-1  C2   0.020
 6SS  plan-1  C3   0.020
 6SS  plan-1  C4   0.020
 6SS  plan-1  C5   0.020
 6SS  plan-1  C6   0.020
 6SS  plan-1  C7   0.020
 6SS  plan-1  C37  0.020
 6SS  plan-1  CL1  0.020
 6SS  plan-1  F38  0.020
 6SS  plan-1  H1   0.020
 6SS  plan-1  H2   0.020
 6SS  plan-1  H3   0.020
 6SS  plan-2  C17  0.020
 6SS  plan-2  C18  0.020
 6SS  plan-2  C19  0.020
 6SS  plan-2  C21  0.020
 6SS  plan-2  C20  0.020
 6SS  plan-2  O22  0.020
 6SS  plan-2  C25  0.020
 6SS  plan-2  H8   0.020
 6SS  plan-2  H9   0.020
 6SS  plan-2  H24  0.020
 6SS  plan-2  H25  0.020
 6SS  plan-2  C16  0.020
 6SS  plan-3  C27  0.020
 6SS  plan-3  C30  0.020
 6SS  plan-3  C32  0.020
 6SS  plan-3  C33  0.020
 6SS  plan-3  C35  0.020
 6SS  plan-3  C26  0.020
 6SS  plan-3  C28  0.020
 6SS  plan-3  C29  0.020
 6SS  plan-3  CL2  0.020
 6SS  plan-3  N34  0.020
 6SS  plan-3  O36  0.020
 6SS  plan-3  H15  0.020
 6SS  plan-3  H26  0.020
 6SS  plan-3  H27  0.020
 6SS  plan-3  H28  0.020

