# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:44:55 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[C@@H]4CCOC(C)(C)C4
#
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
 3RS  3RS  (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide  ligand  65  32  .  2022-07-22  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_3RS
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
 3RS  C26   C  CH2   0  -0.452  -6.4413  -0.4290   0.6576
 3RS  C27   C  CT    0   0.202  -7.9332  -0.1188   0.4687
 3RS  C31   C  CH3   0  -0.680  -8.4075  -0.5140  -0.9318
 3RS  C32   C  CH3   0  -0.663  -8.7468  -0.8824   1.5046
 3RS  O28   O  O2    0  -0.497  -8.1849   1.2596   0.7285
 3RS  C29   C  CH2   0  -0.192  -7.4013   2.1707  -0.0103
 3RS  C30   C  CH2   0  -0.450  -5.9137   1.9577   0.2141
 3RS  C25   C  CH1   0  -0.069  -5.5432   0.5185  -0.1289
 3RS  N15   N  NH1   0  -0.647  -4.1554   0.2190   0.1615
 3RS  C14   C  C     0   0.583  -3.1387   0.5002  -0.6690
 3RS  O16   O  O     0  -0.502  -3.2983   0.9691  -1.7884
 3RS  C13   C  CH1   0  -0.394  -1.7540   0.2162  -0.1095
 3RS  C17   C  CH3   0  -0.648  -1.1601   1.5205   0.4223
 3RS  C12   C  CH2   0  -0.540  -0.8693  -0.4207  -1.1966
 3RS  C9    C  CR6   0   0.027   0.4573  -0.8809  -0.6689
 3RS  C8    C  CR6   0   0.392   0.5837  -2.1027   0.0849
 3RS  N7    N  N     0  -0.500   1.7182  -2.5110   0.6038
 3RS  N11   N  NH2   0  -0.837  -0.4920  -2.9143   0.2416
 3RS  C10   C  CR16  0  -0.260   1.5923  -0.1556  -0.8624
 3RS  C5    C  CR66  0   0.105   2.8358  -0.5750  -0.3270
 3RS  C6    C  CR16  0  -0.382   4.0304   0.1495  -0.4969
 3RS  C4    C  CR66  0   0.195   2.8352  -1.7741   0.4186
 3RS  C3    C  CR16  0  -0.296   4.0545  -2.2113   0.9801
 3RS  C2    C  CR16  0  -0.291   5.2025  -1.4840   0.8076
 3RS  C1    C  CR6   0   0.033   5.2116  -0.2823   0.0632
 3RS  C18   C  CR6   0   0.049   6.4695   0.4730  -0.1398
 3RS  C19   C  CR16  0  -0.290   6.9032   0.7221  -1.4420
 3RS  C20   C  CR16  0  -0.260   8.0767   1.4181  -1.6905
 3RS  C21   C  CR16  0  -0.253   8.8333   1.8802  -0.6240
 3RS  C22   C  CR16  0  -0.293   8.4021   1.6487   0.6745
 3RS  C23   C  CR6   0   0.066   7.2264   0.9501   0.9420
 3RS  C24   C  CH3   0  -0.745   6.7917   0.7568   2.3678
 3RS  H26   H  HCH2  0   0.234  -6.1947  -0.3428   1.7228
 3RS  H26A  H  HCH2  0   0.248  -6.2467  -1.4644   0.3675
 3RS  H31   H  HCH3  0   0.234  -8.2802  -1.5872  -1.0783
 3RS  H31A  H  HCH3  0   0.236  -9.4672  -0.2843  -1.0544
 3RS  H31B  H  HCH3  0   0.234  -7.8652  -0.0138  -1.7348
 3RS  H32   H  HCH3  0   0.233  -8.4606  -0.5987   2.5185
 3RS  H32A  H  HCH3  0   0.234  -9.8147  -0.6919   1.3829
 3RS  H32B  H  HCH3  0   0.227  -8.5869  -1.9558   1.3977
 3RS  H29   H  HCH2  0   0.201  -7.6227   2.1095  -1.0843
 3RS  H29A  H  HCH2  0   0.241  -7.6980   3.1685   0.3171
 3RS  H30   H  HCH2  0   0.243  -5.3490   2.6597  -0.4028
 3RS  H30A  H  HCH2  0   0.225  -5.6583   2.1579   1.2593
 3RS  H25   H  HCH1  0   0.245  -5.6882   0.3599  -1.2007
 3RS  HN15  H  HNH1  0   0.396  -3.9354  -0.1043   1.0910
 3RS  H13   H  HCH1  0   0.255  -1.8466  -0.4761   0.7338
 3RS  H17   H  HCH3  0   0.246  -0.1745   1.3492   0.8541
 3RS  H17A  H  HCH3  0   0.231  -1.0566   2.2592  -0.3739
 3RS  H17B  H  HCH3  0   0.242  -1.7910   1.9473   1.2026
 3RS  H12   H  HCH2  0   0.262  -1.4000  -1.2558  -1.6639
 3RS  H12A  H  HCH2  0   0.270  -0.7046   0.3121  -1.9878
 3RS  HN11  H  HNH2  0   0.400  -1.4239  -2.5726   0.0939
 3RS  HN1A  H  HNH2  0   0.390  -0.4098  -3.6644   0.9071
 3RS  H10   H  HCR6  0   0.260   1.5503   0.7626  -1.4386
 3RS  H6    H  HCR6  0   0.251   4.0071   1.0698  -1.0707
 3RS  H3    H  HCR6  0   0.251   4.0665  -3.1355   1.5445
 3RS  H2    H  HCR6  0   0.254   6.1281  -1.8489   1.2347
 3RS  H19   H  HCR6  0   0.248   6.3152   0.3501  -2.2724
 3RS  H20   H  HCR6  0   0.253   8.3981   1.5929  -2.7089
 3RS  H21   H  HCR6  0   0.253   9.7516   2.4257  -0.7998
 3RS  H22   H  HCR6  0   0.247   8.9865   2.0289   1.5044
 3RS  H24   H  HCH3  0   0.248   7.0311  -0.2428   2.7354
 3RS  H24A  H  HCH3  0   0.250   7.2923   1.4691   3.0228
 3RS  H24B  H  HCH3  0   0.245   5.7165   0.8909   2.4866

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
 3RS  C25  C26   single    1.524  0.020  1.524
 3RS  C26  C27   single    1.535  0.020  1.535
 3RS  C26  H26   single    0.970  0.020  1.090
 3RS  C26  H26A  single    0.970  0.020  1.090
 3RS  O28  C27   single    1.425  0.020  1.425
 3RS  C27  C32   single    1.523  0.020  1.523
 3RS  C27  C31   single    1.531  0.020  1.531
 3RS  C31  H31   single    0.970  0.020  1.090
 3RS  C31  H31A  single    0.970  0.020  1.090
 3RS  C31  H31B  single    0.970  0.020  1.090
 3RS  C32  H32   single    0.970  0.020  1.090
 3RS  C32  H32A  single    0.970  0.020  1.090
 3RS  C32  H32B  single    0.970  0.020  1.090
 3RS  C29  O28   single    1.411  0.020  1.411
 3RS  C30  C29   single    1.520  0.020  1.520
 3RS  C29  H29   single    0.970  0.020  1.090
 3RS  C29  H29A  single    0.970  0.020  1.090
 3RS  C30  C25   single    1.525  0.020  1.525
 3RS  C30  H30   single    0.970  0.020  1.090
 3RS  C30  H30A  single    0.970  0.020  1.090
 3RS  N15  C25   single    1.449  0.020  1.449
 3RS  C25  H25   single    0.970  0.020  1.090
 3RS  C14  N15   single    1.343  0.020  1.343
 3RS  N15  HN15  single    0.860  0.020  1.020
 3RS  C13  C14   single    1.520  0.020  1.520
 3RS  C14  O16   double    1.224  0.020  1.224
 3RS  C17  C13   single    1.529  0.020  1.529
 3RS  C12  C13   single    1.539  0.020  1.539
 3RS  C13  H13   single    0.970  0.020  1.090
 3RS  C17  H17   single    0.970  0.020  1.090
 3RS  C17  H17A  single    0.970  0.020  1.090
 3RS  C17  H17B  single    0.970  0.020  1.090
 3RS  C12  C9    single    1.500  0.020  1.500
 3RS  C12  H12   single    0.970  0.020  1.090
 3RS  C12  H12A  single    0.970  0.020  1.090
 3RS  C8   C9    aromatic  1.441  0.020  1.441
 3RS  C9   C10   aromatic  1.361  0.020  1.361
 3RS  N11  C8    single    1.357  0.020  1.357
 3RS  C8   N7    aromatic  1.313  0.020  1.313
 3RS  N7   C4    aromatic  1.351  0.020  1.351
 3RS  N11  HN11  single    0.890  0.020  1.040
 3RS  N11  HN1A  single    0.890  0.020  1.040
 3RS  C10  C5    aromatic  1.417  0.020  1.417
 3RS  C10  H10   single    0.930  0.020  1.080
 3RS  C4   C5    aromatic  1.412  0.020  1.412
 3RS  C5   C6    aromatic  1.407  0.020  1.407
 3RS  C6   C1    aromatic  1.377  0.020  1.377
 3RS  C6   H6    single    0.930  0.020  1.080
 3RS  C4   C3    aromatic  1.412  0.020  1.412
 3RS  C3   C2    aromatic  1.370  0.020  1.370
 3RS  C3   H3    single    0.930  0.020  1.080
 3RS  C2   C1    aromatic  1.414  0.020  1.414
 3RS  C2   H2    single    0.930  0.020  1.080
 3RS  C1   C18   single    1.481  0.020  1.481
 3RS  C18  C23   aromatic  1.404  0.020  1.404
 3RS  C18  C19   aromatic  1.395  0.020  1.395
 3RS  C19  C20   aromatic  1.387  0.020  1.387
 3RS  C19  H19   single    0.930  0.020  1.080
 3RS  C20  C21   aromatic  1.387  0.020  1.387
 3RS  C20  H20   single    0.930  0.020  1.080
 3RS  C22  C21   aromatic  1.388  0.020  1.388
 3RS  C21  H21   single    0.930  0.020  1.080
 3RS  C23  C22   aromatic  1.394  0.020  1.394
 3RS  C22  H22   single    0.930  0.020  1.080
 3RS  C24  C23   single    1.503  0.020  1.503
 3RS  C24  H24   single    0.970  0.020  1.090
 3RS  C24  H24A  single    0.970  0.020  1.090
 3RS  C24  H24B  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
 3RS  H26A  C26  H26   107.00  3.000
 3RS  H26A  C26  C25   110.31  3.000
 3RS  H26   C26  C25   108.65  3.000
 3RS  H26A  C26  C27   109.38  3.000
 3RS  H26   C26  C27   108.78  3.000
 3RS  C25   C26  C27   112.55  3.000
 3RS  O28   C27  C32   105.47  3.000
 3RS  C32   C27  C31   109.11  3.000
 3RS  O28   C27  C31   111.21  3.000
 3RS  C31   C27  C26   111.19  3.000
 3RS  C32   C27  C26   109.52  3.000
 3RS  O28   C27  C26   110.16  3.000
 3RS  H31B  C31  H31A  107.68  3.000
 3RS  H31B  C31  H31   107.13  3.000
 3RS  H31A  C31  H31   107.78  3.000
 3RS  H31B  C31  C27   113.65  3.000
 3RS  H31A  C31  C27   110.45  3.000
 3RS  H31   C31  C27   109.93  3.000
 3RS  H32B  C32  H32A  107.72  3.000
 3RS  H32B  C32  H32   107.97  3.000
 3RS  H32A  C32  H32   108.35  3.000
 3RS  H32B  C32  C27   110.41  3.000
 3RS  H32A  C32  C27   111.06  3.000
 3RS  H32   C32  C27   111.20  3.000
 3RS  C29   O28  C27   115.54  3.000
 3RS  H29A  C29  H29   106.83  3.000
 3RS  H29A  C29  C30   110.49  3.000
 3RS  H29   C29  C30   109.51  3.000
 3RS  H29A  C29  O28   106.41  3.000
 3RS  H29   C29  O28   111.35  3.000
 3RS  C30   C29  O28   112.08  3.000
 3RS  H30A  C30  H30   107.53  3.000
 3RS  H30A  C30  C25   109.31  3.000
 3RS  H30   C30  C25   110.73  3.000
 3RS  H30A  C30  C29   110.11  3.000
 3RS  H30   C30  C29   109.43  3.000
 3RS  C25   C30  C29   109.69  3.000
 3RS  H25   C25  N15   107.07  3.000
 3RS  H25   C25  C30   108.98  3.000
 3RS  N15   C25  C30   112.50  3.000
 3RS  H25   C25  C26   109.73  3.000
 3RS  N15   C25  C26   109.42  3.000
 3RS  C30   C25  C26   109.11  3.000
 3RS  HN15  N15  C14   118.18  3.000
 3RS  HN15  N15  C25   117.38  3.000
 3RS  C14   N15  C25   123.91  3.000
 3RS  C13   C14  O16   121.79  3.000
 3RS  O16   C14  N15   123.18  3.000
 3RS  C13   C14  N15   115.02  3.000
 3RS  H13   C13  C12   109.32  3.000
 3RS  H13   C13  C17   107.72  3.000
 3RS  C12   C13  C17   112.05  3.000
 3RS  H13   C13  C14   108.94  3.000
 3RS  C12   C13  C14   109.93  3.000
 3RS  C17   C13  C14   108.82  3.000
 3RS  H17B  C17  H17A  108.19  3.000
 3RS  H17B  C17  H17   107.53  3.000
 3RS  H17A  C17  H17   108.05  3.000
 3RS  H17B  C17  C13   110.98  3.000
 3RS  H17A  C17  C13   111.14  3.000
 3RS  H17   C17  C13   110.80  3.000
 3RS  H12A  C12  H12   106.03  3.000
 3RS  H12A  C12  C9    109.13  3.000
 3RS  H12   C12  C9    110.18  3.000
 3RS  H12A  C12  C13   108.72  3.000
 3RS  H12   C12  C13   109.79  3.000
 3RS  C9    C12  C13   112.75  3.000
 3RS  C10   C9   C8    116.94  3.000
 3RS  C10   C9   C12   121.61  3.000
 3RS  C8    C9   C12   121.45  3.000
 3RS  N11   C8   N7    116.98  3.000
 3RS  N7    C8   C9    123.11  3.000
 3RS  N11   C8   C9    119.87  3.000
 3RS  C4    N7   C8    119.39  3.000
 3RS  HN1A  N11  HN11  115.28  3.000
 3RS  HN1A  N11  C8    117.23  3.000
 3RS  HN11  N11  C8    121.04  3.000
 3RS  H10   C10  C5    119.02  3.000
 3RS  H10   C10  C9    119.63  3.000
 3RS  C5    C10  C9    121.35  3.000
 3RS  C4    C5   C6    120.09  3.000
 3RS  C6    C5   C10   123.14  3.000
 3RS  C4    C5   C10   116.77  3.000
 3RS  H6    C6   C1    119.98  3.000
 3RS  H6    C6   C5    118.84  3.000
 3RS  C1    C6   C5    121.17  3.000
 3RS  C3    C4   C5    118.20  3.000
 3RS  C3    C4   N7    119.38  3.000
 3RS  C5    C4   N7    122.41  3.000
 3RS  H3    C3   C2    120.63  3.000
 3RS  H3    C3   C4    118.76  3.000
 3RS  C2    C3   C4    120.61  3.000
 3RS  H2    C2   C1    119.25  3.000
 3RS  H2    C2   C3    119.20  3.000
 3RS  C1    C2   C3    121.54  3.000
 3RS  C18   C1   C2    120.74  3.000
 3RS  C18   C1   C6    120.86  3.000
 3RS  C2    C1   C6    118.38  3.000
 3RS  C23   C18  C19   119.41  3.000
 3RS  C19   C18  C1    118.88  3.000
 3RS  C23   C18  C1    121.71  3.000
 3RS  H19   C19  C20   119.62  3.000
 3RS  H19   C19  C18   119.04  3.000
 3RS  C20   C19  C18   121.33  3.000
 3RS  H20   C20  C21   120.53  3.000
 3RS  H20   C20  C19   120.06  3.000
 3RS  C21   C20  C19   119.41  3.000
 3RS  H21   C21  C22   119.98  3.000
 3RS  H21   C21  C20   120.39  3.000
 3RS  C22   C21  C20   119.63  3.000
 3RS  H22   C22  C23   118.93  3.000
 3RS  H22   C22  C21   119.37  3.000
 3RS  C23   C22  C21   121.70  3.000
 3RS  C24   C23  C22   119.38  3.000
 3RS  C24   C23  C18   122.09  3.000
 3RS  C22   C23  C18   118.51  3.000
 3RS  H24B  C24  H24A  107.89  3.000
 3RS  H24B  C24  H24   107.00  3.000
 3RS  H24A  C24  H24   107.19  3.000
 3RS  H24B  C24  C23   111.89  3.000
 3RS  H24A  C24  C23   110.69  3.000
 3RS  H24   C24  C23   111.95  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
 3RS  CONST_01  C4    N7   C8   C9     0.00   0.0  0
 3RS  CONST_02  C4    C5   C10  C9     0.00   0.0  0
 3RS  CONST_03  C6    C5   C10  C9   180.00   0.0  0
 3RS  CONST_04  C5    C10  C9   C8     0.00   0.0  0
 3RS  CONST_05  C5    C4   N7   C8     0.00   0.0  0
 3RS  CONST_06  C3    C4   N7   C8   180.00   0.0  0
 3RS  CONST_07  C10   C9   C8   N7     0.00   0.0  0
 3RS  CONST_08  C10   C5   C4   N7     0.00   0.0  0
 3RS  CONST_09  C6    C5   C4   N7   180.00   0.0  0
 3RS  CONST_10  C2    C3   C4   N7   180.00   0.0  0
 3RS  CONST_11  C3    C4   C5   C10  180.00   0.0  0
 3RS  CONST_12  C1    C6   C5   C10  180.00   0.0  0
 3RS  CONST_13  C2    C3   C4   C5     0.00   0.0  0
 3RS  CONST_14  C2    C1   C6   C5     0.00   0.0  0
 3RS  CONST_15  C18   C1   C6   C5   180.00   0.0  0
 3RS  CONST_16  C3    C4   C5   C6     0.00   0.0  0
 3RS  CONST_17  C3    C2   C1   C6     0.00   0.0  0
 3RS  CONST_20  C1    C6   C5   C4     0.00   0.0  0
 3RS  CONST_21  C1    C2   C3   C4     0.00   0.0  0
 3RS  CONST_22  C18   C1   C2   C3   180.00   0.0  0
 3RS  CONST_25  C22   C23  C18  C1   180.00   0.0  0
 3RS  CONST_26  C20   C19  C18  C1   180.00   0.0  0
 3RS  CONST_27  C21   C22  C23  C18    0.00   0.0  0
 3RS  CONST_28  C21   C20  C19  C18    0.00   0.0  0
 3RS  CONST_29  C22   C23  C18  C19    0.00   0.0  0
 3RS  CONST_30  C22   C21  C20  C19    0.00   0.0  0
 3RS  CONST_31  C23   C18  C19  C20    0.00   0.0  0
 3RS  CONST_32  C23   C22  C21  C20    0.00   0.0  0
 3RS  CONST_33  N7    C8   C9   C12  180.00   0.0  0
 3RS  CONST_34  C5    C10  C9   C12  180.00   0.0  0
 3RS  CONST_35  C10   C9   C8   N11  180.00   0.0  0
 3RS  CONST_36  C4    N7   C8   N11  180.00   0.0  0
 3RS  CONST_37  C24   C23  C18  C1     0.00   0.0  0
 3RS  CONST_38  C24   C23  C18  C19  180.00   0.0  0
 3RS  CONST_39  C24   C23  C22  C21  180.00   0.0  0
 3RS  CONST_40  H10   C10  C9   C8   180.00   0.0  0
 3RS  CONST_41  H3    C3   C4   N7     0.00   0.0  0
 3RS  CONST_42  H6    C6   C5   C10    0.00   0.0  0
 3RS  CONST_43  H2    C2   C1   C6   180.00   0.0  0
 3RS  CONST_44  H19   C19  C18  C1     0.00   0.0  0
 3RS  CONST_45  H22   C22  C23  C18  180.00   0.0  0
 3RS  CONST_46  H20   C20  C19  C18  180.00   0.0  0
 3RS  CONST_47  H21   C21  C20  C19  180.00   0.0  0
 3RS  CONST_49  HN1A  N11  C8   C9   180.00   0.0  0
 3RS  CONST_50  C13   C14  N15  C25  180.00   0.0  0
 3RS  CONST_51  O16   C14  N15  C25    0.00   0.0  0
 3RS  CONST_52  HN15  N15  C14  O16  180.00   0.0  0
 3RS  Var_01    C30   C29  O28  C27  -57.95  30.0  1
 3RS  Var_02    C25   C26  C27  O28  -51.87  30.0  1
 3RS  Var_03    C25   C30  C29  O28   56.35  30.0  1
 3RS  Var_04    C8    C9   C12  C13   77.53  30.0  2
 3RS  Var_05    H32   C32  C27  C26   60.14  30.0  3
 3RS  Var_06    H31   C31  C27  C26   61.45  30.0  3
 3RS  Var_07    H24   C24  C23  C18   80.32  30.0  2

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
 3RS  chir_01  C25  C26  C30  N15  negativ
 3RS  chir_02  C13  C14  C17  C12  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
 3RS  plan-1  C1    0.020
 3RS  plan-1  C18   0.020
 3RS  plan-1  C19   0.020
 3RS  plan-1  C20   0.020
 3RS  plan-1  C21   0.020
 3RS  plan-1  C22   0.020
 3RS  plan-1  C23   0.020
 3RS  plan-1  C24   0.020
 3RS  plan-1  H19   0.020
 3RS  plan-1  H20   0.020
 3RS  plan-1  H21   0.020
 3RS  plan-1  H22   0.020
 3RS  plan-2  C12   0.020
 3RS  plan-2  C9    0.020
 3RS  plan-2  C8    0.020
 3RS  plan-2  N7    0.020
 3RS  plan-2  N11   0.020
 3RS  plan-2  C10   0.020
 3RS  plan-2  C5    0.020
 3RS  plan-2  C6    0.020
 3RS  plan-2  C4    0.020
 3RS  plan-2  C3    0.020
 3RS  plan-2  C2    0.020
 3RS  plan-2  C1    0.020
 3RS  plan-2  C18   0.020
 3RS  plan-2  H10   0.020
 3RS  plan-2  H6    0.020
 3RS  plan-2  H3    0.020
 3RS  plan-2  H2    0.020
 3RS  plan-3  C8    0.020
 3RS  plan-3  N11   0.020
 3RS  plan-3  HN11  0.020
 3RS  plan-3  HN1A  0.020
 3RS  plan-4  C25   0.020
 3RS  plan-4  N15   0.020
 3RS  plan-4  C14   0.020
 3RS  plan-4  O16   0.020
 3RS  plan-4  C13   0.020
 3RS  plan-4  HN15  0.020

