# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 00:01:00 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N,N'-(1H-pyrrole-2,5-diyldibenzene-4,1-diyl)dibenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C(Nc1ccc(cc1)c2[nH]c(cc2)c3ccc(NC(=N)c4ccccc4)cc3)c5ccccc5
#
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
 RKA  RKA  N,N'-(1H-pyrrole-2,5-diyldibenzene-4,1-diyl)dibenzenecarboximidamide  ligand  60  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RKA
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
 RKA  C1    C  CR15  0  -0.365   -0.6917  -3.2420  -0.2955
 RKA  C2    C  CR15  0  -0.373    0.7152  -3.2446  -0.2371
 RKA  C3    C  CR5   0   0.362    1.1356  -1.9320  -0.1205
 RKA  N4    N  NR15  0  -0.729    0.0100  -1.1596  -0.1028
 RKA  C5    C  CR5   0   0.348   -1.1119  -1.9282  -0.2113
 RKA  C6    C  CR6   0   0.070    2.4811  -1.3833  -0.0399
 RKA  C7    C  CR16  0  -0.293    2.7395  -0.0136   0.0032
 RKA  C8    C  CR16  0  -0.295    4.0271   0.4976   0.0780
 RKA  C9    C  CR6   0   0.366    5.1230  -0.3656   0.1058
 RKA  C10   C  CR16  0  -0.324    4.8747  -1.7443   0.0664
 RKA  C11   C  CR16  0  -0.313    3.5902  -2.2372  -0.0035
 RKA  C12   C  CR6   0   0.058   -2.4573  -1.3730  -0.2064
 RKA  C13   C  CR16  0  -0.299   -3.5270  -2.1153  -0.7192
 RKA  C14   C  CR16  0  -0.316   -4.8119  -1.6175  -0.7104
 RKA  C15   C  CR6   0   0.374   -5.0926  -0.3448  -0.1958
 RKA  C16   C  CR16  0  -0.290   -4.0333   0.4097   0.3112
 RKA  C17   C  CR16  0  -0.286   -2.7462  -0.1088   0.3065
 RKA  N18   N  NH1   0  -0.736   -6.4208   0.0625  -0.2234
 RKA  C19   C  C     0   0.397   -6.9914   1.2387   0.1798
 RKA  N20   N  N     0  -0.624   -6.3014   2.2315   0.5875
 RKA  C21   C  CR6   0  -0.006   -8.4801   1.2352   0.0901
 RKA  C22   C  CR16  0  -0.268   -9.1400   2.3722  -0.3723
 RKA  C23   C  CR16  0  -0.220  -10.5247   2.4030  -0.4334
 RKA  C24   C  CR16  0  -0.232  -11.2659   1.3018  -0.0237
 RKA  C25   C  CR16  0  -0.218  -10.6150   0.1679   0.4425
 RKA  C26   C  CR16  0  -0.271   -9.2288   0.1313   0.4948
 RKA  N27   N  NH1   0  -0.734    6.4525   0.0339   0.1591
 RKA  C28   C  C     0   0.390    6.9934   1.2886   0.2285
 RKA  N29   N  N     0  -0.628    6.2782   2.3381   0.3528
 RKA  C30   C  CR6   0  -0.014    8.4828   1.2966   0.1503
 RKA  C31   C  CR16  0  -0.279    9.2052   2.1493   0.9834
 RKA  C32   C  CR16  0  -0.220   10.5884   2.1973   0.9072
 RKA  C33   C  CR16  0  -0.216   11.2643   1.4018  -0.0096
 RKA  C34   C  CR16  0  -0.195   10.5500   0.5556  -0.8466
 RKA  C35   C  CR16  0  -0.258    9.1655   0.4984  -0.7644
 RKA  H1    H  HCR5  0   0.234   -1.3337  -4.1062  -0.3654
 RKA  H2    H  HCR5  0   0.233    1.3539  -4.1132  -0.2738
 RKA  HN4   H  HNR5  0   0.389    0.0038  -0.1533  -0.0752
 RKA  H7    H  HCR6  0   0.211    1.9296   0.7046  -0.0213
 RKA  H8    H  HCR6  0   0.295    4.1760   1.5640   0.1176
 RKA  H10   H  HCR6  0   0.249    5.7049  -2.4407   0.0896
 RKA  H11   H  HCR6  0   0.223    3.4520  -3.3104  -0.0282
 RKA  H13   H  HCR6  0   0.227   -3.3501  -3.0957  -1.1434
 RKA  H14   H  HCR6  0   0.232   -5.6156  -2.2216  -1.1159
 RKA  H16   H  HCR6  0   0.289   -4.2147   1.3936   0.7114
 RKA  H17   H  HCR6  0   0.208   -1.9607   0.5024   0.7353
 RKA  HN18  H  HNH1  0   0.390   -7.0462  -0.5965  -0.6592
 RKA  HN20  H  H     0   0.328   -6.9134   2.9840   0.8820
 RKA  H22   H  HCR6  0   0.241   -8.5709   3.2316  -0.7049
 RKA  H23   H  HCR6  0   0.244  -11.0249   3.2869  -0.8062
 RKA  H24   H  HCR6  0   0.244  -12.3468   1.3278  -0.0680
 RKA  H25   H  HCR6  0   0.244  -11.1854  -0.6907   0.7714
 RKA  H26   H  HCR6  0   0.241   -8.7371  -0.7551   0.8762
 RKA  HN27  H  HNH1  0   0.393    7.1122  -0.7263   0.2029
 RKA  HN29  H  H     0   0.327    6.8656   3.1641   0.3389
 RKA  H31   H  HCR6  0   0.234    8.6868   2.7652   1.7080
 RKA  H32   H  HCR6  0   0.237   11.1405   2.8537   1.5667
 RKA  H33   H  HCR6  0   0.244   12.3439   1.4425  -0.0723
 RKA  H34   H  HCR6  0   0.247   11.0702  -0.0583  -1.5699
 RKA  H35   H  HCR6  0   0.234    8.6218  -0.1544  -1.4364

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
 RKA  C1   C2    aromatic  1.408  0.020  1.408
 RKA  C1   C5    aromatic  1.382  0.020  1.382
 RKA  C1   H1    single    0.930  0.020  1.080
 RKA  C2   C3    aromatic  1.383  0.020  1.383
 RKA  C2   H2    single    0.930  0.020  1.080
 RKA  C3   N4    aromatic  1.365  0.020  1.365
 RKA  C3   C6    single    1.455  0.020  1.455
 RKA  N4   C5    aromatic  1.364  0.020  1.364
 RKA  N4   HN4   single    0.860  0.020  1.020
 RKA  C5   C12   single    1.455  0.020  1.455
 RKA  C6   C7    aromatic  1.395  0.020  1.395
 RKA  C6   C11   aromatic  1.400  0.020  1.400
 RKA  C7   C8    aromatic  1.387  0.020  1.387
 RKA  C7   H7    single    0.930  0.020  1.080
 RKA  C8   C9    aromatic  1.395  0.020  1.395
 RKA  C8   H8    single    0.930  0.020  1.080
 RKA  C9   C10   aromatic  1.401  0.020  1.401
 RKA  C9   N27   single    1.389  0.020  1.389
 RKA  C10  C11   aromatic  1.378  0.020  1.378
 RKA  C10  H10   single    0.930  0.020  1.080
 RKA  C11  H11   single    0.930  0.020  1.080
 RKA  C12  C13   aromatic  1.399  0.020  1.399
 RKA  C12  C17   aromatic  1.395  0.020  1.395
 RKA  C13  C14   aromatic  1.378  0.020  1.378
 RKA  C13  H13   single    0.930  0.020  1.080
 RKA  C14  C15   aromatic  1.401  0.020  1.401
 RKA  C14  H14   single    0.930  0.020  1.080
 RKA  C15  C16   aromatic  1.396  0.020  1.396
 RKA  C15  N18   single    1.390  0.020  1.390
 RKA  C16  C17   aromatic  1.388  0.020  1.388
 RKA  C16  H16   single    0.930  0.020  1.080
 RKA  C17  H17   single    0.930  0.020  1.080
 RKA  N18  C19   single    1.368  0.020  1.368
 RKA  N18  HN18  single    0.860  0.020  1.020
 RKA  C19  N20   double    1.276  0.020  1.276
 RKA  C19  C21   single    1.491  0.020  1.491
 RKA  N20  HN20  single    0.890  0.020  1.040
 RKA  C21  C22   aromatic  1.394  0.020  1.394
 RKA  C21  C26   aromatic  1.394  0.020  1.394
 RKA  C22  C23   aromatic  1.386  0.020  1.386
 RKA  C22  H22   single    0.930  0.020  1.080
 RKA  C23  C24   aromatic  1.389  0.020  1.389
 RKA  C23  H23   single    0.930  0.020  1.080
 RKA  C24  C25   aromatic  1.388  0.020  1.388
 RKA  C24  H24   single    0.930  0.020  1.080
 RKA  C25  C26   aromatic  1.388  0.020  1.388
 RKA  C25  H25   single    0.930  0.020  1.080
 RKA  C26  H26   single    0.930  0.020  1.080
 RKA  N27  C28   single    1.368  0.020  1.368
 RKA  N27  HN27  single    0.860  0.020  1.020
 RKA  C28  N29   double    1.276  0.020  1.276
 RKA  C28  C30   single    1.491  0.020  1.491
 RKA  N29  HN29  single    0.890  0.020  1.040
 RKA  C30  C31   aromatic  1.394  0.020  1.394
 RKA  C30  C35   aromatic  1.393  0.020  1.393
 RKA  C31  C32   aromatic  1.386  0.020  1.386
 RKA  C31  H31   single    0.930  0.020  1.080
 RKA  C32  C33   aromatic  1.389  0.020  1.389
 RKA  C32  H32   single    0.930  0.020  1.080
 RKA  C33  C34   aromatic  1.388  0.020  1.388
 RKA  C33  H33   single    0.930  0.020  1.080
 RKA  C34  C35   aromatic  1.388  0.020  1.388
 RKA  C34  H34   single    0.930  0.020  1.080
 RKA  C35  H35   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
 RKA  H1    C1   C5   125.77  3.000
 RKA  H1    C1   C2   126.57  3.000
 RKA  C5    C1   C2   107.64  3.000
 RKA  H2    C2   C3   125.94  3.000
 RKA  H2    C2   C1   126.27  3.000
 RKA  C3    C2   C1   107.78  3.000
 RKA  C6    C3   N4   123.24  3.000
 RKA  C6    C3   C2   130.05  3.000
 RKA  N4    C3   C2   106.71  3.000
 RKA  HN4   N4   C5   124.08  3.000
 RKA  HN4   N4   C3   124.82  3.000
 RKA  C5    N4   C3   110.99  3.000
 RKA  C12   C5   N4   123.02  3.000
 RKA  C12   C5   C1   130.09  3.000
 RKA  N4    C5   C1   106.88  3.000
 RKA  C11   C6   C7   116.83  3.000
 RKA  C11   C6   C3   120.26  3.000
 RKA  C7    C6   C3   122.91  3.000
 RKA  H7    C7   C8   116.81  3.000
 RKA  H7    C7   C6   120.81  3.000
 RKA  C8    C7   C6   122.38  3.000
 RKA  H8    C8   C9   120.20  3.000
 RKA  H8    C8   C7   119.67  3.000
 RKA  C9    C8   C7   120.13  3.000
 RKA  N27   C9   C10  116.97  3.000
 RKA  N27   C9   C8   125.06  3.000
 RKA  C10   C9   C8   117.96  3.000
 RKA  H10   C10  C11  119.04  3.000
 RKA  H10   C10  C9   119.72  3.000
 RKA  C11   C10  C9   121.24  3.000
 RKA  H11   C11  C10  118.36  3.000
 RKA  H11   C11  C6   120.19  3.000
 RKA  C10   C11  C6   121.45  3.000
 RKA  C17   C12  C13  117.21  3.000
 RKA  C17   C12  C5   122.59  3.000
 RKA  C13   C12  C5   120.20  3.000
 RKA  H13   C13  C14  118.81  3.000
 RKA  H13   C13  C12  119.93  3.000
 RKA  C14   C13  C12  121.25  3.000
 RKA  H14   C14  C15  119.66  3.000
 RKA  H14   C14  C13  119.19  3.000
 RKA  C15   C14  C13  121.15  3.000
 RKA  N18   C15  C16  125.04  3.000
 RKA  N18   C15  C14  116.77  3.000
 RKA  C16   C15  C14  118.19  3.000
 RKA  H16   C16  C17  119.91  3.000
 RKA  H16   C16  C15  120.04  3.000
 RKA  C17   C16  C15  120.04  3.000
 RKA  H17   C17  C16  117.40  3.000
 RKA  H17   C17  C12  120.44  3.000
 RKA  C16   C17  C12  122.16  3.000
 RKA  HN18  N18  C19  115.53  3.000
 RKA  HN18  N18  C15  114.21  3.000
 RKA  C19   N18  C15  130.15  3.000
 RKA  C21   C19  N20  124.11  3.000
 RKA  C21   C19  N18  113.37  3.000
 RKA  N20   C19  N18  122.52  3.000
 RKA  HN20  N20  C19  110.12  3.000
 RKA  C26   C21  C22  119.22  3.000
 RKA  C26   C21  C19  121.37  3.000
 RKA  C22   C21  C19  119.39  3.000
 RKA  H22   C22  C23  119.58  3.000
 RKA  H22   C22  C21  120.04  3.000
 RKA  C23   C22  C21  120.38  3.000
 RKA  H23   C23  C24  120.18  3.000
 RKA  H23   C23  C22  119.67  3.000
 RKA  C24   C23  C22  120.15  3.000
 RKA  H24   C24  C25  120.11  3.000
 RKA  H24   C24  C23  120.12  3.000
 RKA  C25   C24  C23  119.76  3.000
 RKA  H25   C25  C26  119.62  3.000
 RKA  H25   C25  C24  120.21  3.000
 RKA  C26   C25  C24  120.17  3.000
 RKA  H26   C26  C25  119.23  3.000
 RKA  H26   C26  C21  120.44  3.000
 RKA  C25   C26  C21  120.31  3.000
 RKA  HN27  N27  C28  115.53  3.000
 RKA  HN27  N27  C9   114.29  3.000
 RKA  C28   N27  C9   130.09  3.000
 RKA  C30   C28  N29  124.08  3.000
 RKA  C30   C28  N27  113.40  3.000
 RKA  N29   C28  N27  122.53  3.000
 RKA  HN29  N29  C28  110.13  3.000
 RKA  C35   C30  C31  119.28  3.000
 RKA  C35   C30  C28  121.39  3.000
 RKA  C31   C30  C28  119.31  3.000
 RKA  H31   C31  C32  119.65  3.000
 RKA  H31   C31  C30  119.98  3.000
 RKA  C32   C31  C30  120.37  3.000
 RKA  H32   C32  C33  120.09  3.000
 RKA  H32   C32  C31  119.78  3.000
 RKA  C33   C32  C31  120.13  3.000
 RKA  H33   C33  C34  120.09  3.000
 RKA  H33   C33  C32  120.14  3.000
 RKA  C34   C33  C32  119.77  3.000
 RKA  H34   C34  C35  119.72  3.000
 RKA  H34   C34  C33  120.10  3.000
 RKA  C35   C34  C33  120.18  3.000
 RKA  H35   C35  C34  119.25  3.000
 RKA  H35   C35  C30  120.46  3.000
 RKA  C34   C35  C30  120.27  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
 RKA  CONST_01  N4    C3   C2   C1      0.00   0.0  0
 RKA  CONST_02  C6    C3   C2   C1    180.00   0.0  0
 RKA  CONST_03  C3    N4   C5   C1      0.00   0.0  0
 RKA  CONST_06  N4    C5   C1   C2      0.00   0.0  0
 RKA  CONST_07  C12   C5   C1   C2    180.00   0.0  0
 RKA  CONST_08  C5    N4   C3   C2      0.00   0.0  0
 RKA  CONST_09  C7    C6   C3   C2    180.00   0.0  0
 RKA  CONST_10  C11   C6   C3   C2      0.00   0.0  0
 RKA  CONST_11  C5    C1   C2   C3      0.00   0.0  0
 RKA  CONST_12  C12   C5   N4   C3    180.00   0.0  0
 RKA  CONST_13  C8    C7   C6   C3    180.00   0.0  0
 RKA  CONST_14  C10   C11  C6   C3    180.00   0.0  0
 RKA  CONST_15  C7    C6   C3   N4      0.00   0.0  0
 RKA  CONST_16  C11   C6   C3   N4    180.00   0.0  0
 RKA  CONST_19  C6    C3   N4   C5    180.00   0.0  0
 RKA  CONST_20  C14   C13  C12  C5    180.00   0.0  0
 RKA  CONST_21  C16   C17  C12  C5    180.00   0.0  0
 RKA  CONST_22  C9    C8   C7   C6      0.00   0.0  0
 RKA  CONST_23  C9    C10  C11  C6      0.00   0.0  0
 RKA  CONST_24  C10   C11  C6   C7      0.00   0.0  0
 RKA  CONST_25  C10   C9   C8   C7      0.00   0.0  0
 RKA  CONST_26  C11   C6   C7   C8      0.00   0.0  0
 RKA  CONST_27  C11   C10  C9   C8      0.00   0.0  0
 RKA  CONST_28  C15   C14  C13  C12     0.00   0.0  0
 RKA  CONST_29  C15   C16  C17  C12     0.00   0.0  0
 RKA  CONST_30  C16   C17  C12  C13     0.00   0.0  0
 RKA  CONST_31  C16   C15  C14  C13     0.00   0.0  0
 RKA  CONST_32  C17   C12  C13  C14     0.00   0.0  0
 RKA  CONST_33  C17   C16  C15  C14     0.00   0.0  0
 RKA  CONST_34  C24   C23  C22  C21     0.00   0.0  0
 RKA  CONST_35  C24   C25  C26  C21     0.00   0.0  0
 RKA  CONST_36  C25   C26  C21  C22     0.00   0.0  0
 RKA  CONST_37  C25   C24  C23  C22     0.00   0.0  0
 RKA  CONST_38  C26   C21  C22  C23     0.00   0.0  0
 RKA  CONST_39  C26   C25  C24  C23     0.00   0.0  0
 RKA  CONST_40  C33   C32  C31  C30     0.00   0.0  0
 RKA  CONST_41  C33   C34  C35  C30     0.00   0.0  0
 RKA  CONST_42  C34   C35  C30  C31     0.00   0.0  0
 RKA  CONST_43  C34   C33  C32  C31     0.00   0.0  0
 RKA  CONST_44  C35   C30  C31  C32     0.00   0.0  0
 RKA  CONST_45  C35   C34  C33  C32     0.00   0.0  0
 RKA  CONST_46  N27   C9   C8   C7    180.00   0.0  0
 RKA  CONST_47  N27   C9   C10  C11   180.00   0.0  0
 RKA  CONST_48  N18   C15  C14  C13   180.00   0.0  0
 RKA  CONST_49  N18   C15  C16  C17   180.00   0.0  0
 RKA  CONST_50  C23   C22  C21  C19   180.00   0.0  0
 RKA  CONST_51  C25   C26  C21  C19   180.00   0.0  0
 RKA  CONST_52  C32   C31  C30  C28   180.00   0.0  0
 RKA  CONST_53  C34   C35  C30  C28   180.00   0.0  0
 RKA  CONST_54  HN4   N4   C5   C1    180.00   0.0  0
 RKA  CONST_55  H1    C1   C2   C3    180.00   0.0  0
 RKA  CONST_56  H7    C7   C6   C3      0.00   0.0  0
 RKA  CONST_57  H11   C11  C6   C3      0.00   0.0  0
 RKA  CONST_58  H2    C2   C3   N4    180.00   0.0  0
 RKA  CONST_59  H13   C13  C12  C5      0.00   0.0  0
 RKA  CONST_60  H17   C17  C12  C5      0.00   0.0  0
 RKA  CONST_61  H8    C8   C7   C6    180.00   0.0  0
 RKA  CONST_62  H10   C10  C11  C6    180.00   0.0  0
 RKA  CONST_63  H14   C14  C13  C12   180.00   0.0  0
 RKA  CONST_64  H16   C16  C17  C12   180.00   0.0  0
 RKA  CONST_65  H23   C23  C22  C21   180.00   0.0  0
 RKA  CONST_66  H25   C25  C26  C21   180.00   0.0  0
 RKA  CONST_67  H26   C26  C21  C22   180.00   0.0  0
 RKA  CONST_68  H24   C24  C23  C22   180.00   0.0  0
 RKA  CONST_69  H22   C22  C23  C24   180.00   0.0  0
 RKA  CONST_70  H32   C32  C31  C30   180.00   0.0  0
 RKA  CONST_71  H34   C34  C35  C30   180.00   0.0  0
 RKA  CONST_72  H35   C35  C30  C31   180.00   0.0  0
 RKA  CONST_73  H33   C33  C32  C31   180.00   0.0  0
 RKA  CONST_74  H31   C31  C32  C33   180.00   0.0  0
 RKA  CONST_75  C28   N27  C9   C8      0.00   0.0  0
 RKA  CONST_76  C30   C28  N27  C9    180.00   0.0  0
 RKA  CONST_77  C28   N27  C9   C10   180.00   0.0  0
 RKA  CONST_78  C19   N18  C15  C14   180.00   0.0  0
 RKA  CONST_79  C21   C19  N18  C15   180.00   0.0  0
 RKA  CONST_80  C19   N18  C15  C16     0.00   0.0  0
 RKA  CONST_81  HN27  N27  C9   C8    180.00   0.0  0
 RKA  CONST_82  HN18  N18  C15  C14     0.00   0.0  0
 RKA  CONST_83  N29   C28  N27  C9      0.00   0.0  0
 RKA  CONST_84  N20   C19  N18  C15     0.00   0.0  0
 RKA  CONST_85  HN20  N20  C19  C21     0.00   0.0  0
 RKA  CONST_86  HN29  N29  C28  C30     0.00   0.0  0
 RKA  Var_01    C22   C21  C19  N18  -139.31  30.0  2
 RKA  Var_02    C31   C30  C28  N27  -138.76  30.0  2

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
 RKA  plan-1  C1    0.020
 RKA  plan-1  C2    0.020
 RKA  plan-1  C3    0.020
 RKA  plan-1  N4    0.020
 RKA  plan-1  C5    0.020
 RKA  plan-1  C6    0.020
 RKA  plan-1  C12   0.020
 RKA  plan-1  H1    0.020
 RKA  plan-1  H2    0.020
 RKA  plan-1  HN4   0.020
 RKA  plan-2  C3    0.020
 RKA  plan-2  C6    0.020
 RKA  plan-2  C7    0.020
 RKA  plan-2  C8    0.020
 RKA  plan-2  C9    0.020
 RKA  plan-2  C10   0.020
 RKA  plan-2  C11   0.020
 RKA  plan-2  N27   0.020
 RKA  plan-2  H7    0.020
 RKA  plan-2  H8    0.020
 RKA  plan-2  H10   0.020
 RKA  plan-2  H11   0.020
 RKA  plan-3  C5    0.020
 RKA  plan-3  C12   0.020
 RKA  plan-3  C13   0.020
 RKA  plan-3  C14   0.020
 RKA  plan-3  C15   0.020
 RKA  plan-3  C16   0.020
 RKA  plan-3  C17   0.020
 RKA  plan-3  N18   0.020
 RKA  plan-3  H13   0.020
 RKA  plan-3  H14   0.020
 RKA  plan-3  H16   0.020
 RKA  plan-3  H17   0.020
 RKA  plan-4  C19   0.020
 RKA  plan-4  C21   0.020
 RKA  plan-4  C22   0.020
 RKA  plan-4  C23   0.020
 RKA  plan-4  C24   0.020
 RKA  plan-4  C25   0.020
 RKA  plan-4  C26   0.020
 RKA  plan-4  H22   0.020
 RKA  plan-4  H23   0.020
 RKA  plan-4  H24   0.020
 RKA  plan-4  H25   0.020
 RKA  plan-4  H26   0.020
 RKA  plan-5  C28   0.020
 RKA  plan-5  C30   0.020
 RKA  plan-5  C31   0.020
 RKA  plan-5  C32   0.020
 RKA  plan-5  C33   0.020
 RKA  plan-5  C34   0.020
 RKA  plan-5  C35   0.020
 RKA  plan-5  H31   0.020
 RKA  plan-5  H32   0.020
 RKA  plan-5  H33   0.020
 RKA  plan-5  H34   0.020
 RKA  plan-5  H35   0.020
 RKA  plan-6  C15   0.020
 RKA  plan-6  N18   0.020
 RKA  plan-6  C19   0.020
 RKA  plan-6  N20   0.020
 RKA  plan-6  C21   0.020
 RKA  plan-6  HN18  0.020
 RKA  plan-6  HN20  0.020
 RKA  plan-7  C9    0.020
 RKA  plan-7  N27   0.020
 RKA  plan-7  C28   0.020
 RKA  plan-7  N29   0.020
 RKA  plan-7  C30   0.020
 RKA  plan-7  HN27  0.020
 RKA  plan-7  HN29  0.020

