# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 22:00:56 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: tert-butyl (2R)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl}amino)-4-phenylbutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)[C@@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2
#
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
 61S  61S  'tert-butyl (2R)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl}amino)-4-phenylbutanoate'  ligand  69  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_61S
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
 61S  C1   C  CH2   0  -0.518   -4.9703   0.3459  -0.7972
 61S  C10  C  CH3   0  -0.674    4.0305  -4.1642  -1.4396
 61S  C8   C  CR16  0  -0.308    5.7953   2.8976  -0.9437
 61S  C7   C  CR16  0  -0.240    6.9840   3.4052  -1.4505
 61S  C5   C  CR16  0  -0.239    8.1978   2.2946   0.2970
 61S  C3   C  CR6   0   0.134    5.7901   2.0834   0.1874
 61S  C2   C  C     0   0.608    2.6618  -1.8001  -0.1527
 61S  O4   O  O2    0  -0.474    3.4049  -2.7122   0.4430
 61S  C9   C  CT    0   0.180    3.5003  -4.0956  -0.0126
 61S  C12  C  CH3   0  -0.668    2.1559  -4.7968   0.1321
 61S  C11  C  CH3   0  -0.657    4.5115  -4.7065   0.9487
 61S  C62  C  CH1   0  -0.183    2.8654  -0.4388   0.5076
 61S  C63  C  CH2   0  -0.464    4.1600   0.1942  -0.0096
 61S  C71  C  CH2   0  -0.510    4.5054   1.5015   0.7069
 61S  C6   C  CR16  0  -0.273    8.1906   3.1046  -0.8309
 61S  C4   C  CR16  0  -0.313    7.0061   1.7879   0.7990
 61S  N61  N  NH1   0  -0.662    1.7476   0.4251   0.2485
 61S  O60  O  O     0  -0.490    0.3673  -0.7857   1.5425
 61S  C51  C  CR6   0  -0.054   -0.5696   1.0780   0.4116
 61S  C50  C  CR16  0  -0.344   -1.8849   0.6602   0.6129
 61S  C52  C  CR16  0  -0.302   -0.3644   2.3571  -0.1056
 61S  C53  C  CR16  0  -0.313   -1.4335   3.1702  -0.4196
 61S  C54  C  CR6   0   0.269   -2.7541   2.7376  -0.2318
 61S  N55  N  NH2   0  -0.857   -3.7930   3.5846  -0.5069
 61S  C49  C  CR6   0   0.110   -2.9770   1.4504   0.3013
 61S  C48  C  CH2   0  -0.538   -4.3700   0.9199   0.4973
 61S  C32  C  CR6   0   0.119   -6.3638  -0.1766  -0.5900
 61S  C37  C  CR16  0  -0.295   -7.4635   0.6800  -0.6023
 61S  C36  C  CR16  0  -0.324   -8.7487   0.2180  -0.3698
 61S  C35  C  CR6   0   0.337   -8.9644  -1.1347  -0.1148
 61S  O38  O  OH1   0  -0.635  -10.2313  -1.5433   0.1073
 61S  C34  C  CR16  0  -0.370   -7.8802  -2.0059  -0.1013
 61S  C33  C  CR16  0  -0.302   -6.5996  -1.5232  -0.3346
 61S  H1   H  HCH2  0   0.245   -4.9724   1.1097  -1.5807
 61S  H2   H  HCH2  0   0.255   -4.3207  -0.4558  -1.1563
 61S  H3   H  HCH3  0   0.237    4.9394  -3.5706  -1.5503
 61S  H4   H  HCH3  0   0.239    4.2827  -5.1994  -1.6719
 61S  H5   H  HCH3  0   0.247    3.3024  -3.8267  -2.1737
 61S  H6   H  HCR6  0   0.245    4.8578   3.1402  -1.4316
 61S  H7   H  HCR6  0   0.253    6.9679   4.0392  -2.3278
 61S  H8   H  HCR6  0   0.253    9.1328   2.0602   0.7899
 61S  H9   H  HCH3  0   0.246    1.4066  -4.4098  -0.5548
 61S  H10  H  HCH3  0   0.237    2.2850  -5.8587  -0.0805
 61S  H11  H  HCH3  0   0.237    1.7758  -4.7067   1.1508
 61S  H12  H  HCH3  0   0.239    4.1638  -4.6487   1.9812
 61S  H13  H  HCH3  0   0.232    4.6616  -5.7579   0.7041
 61S  H14  H  HCH3  0   0.239    5.4784  -4.2055   0.8827
 61S  H15  H  HCH1  0   0.280    2.9605  -0.5895   1.5858
 61S  H16  H  HCH2  0   0.267    4.9776  -0.5159   0.1300
 61S  H17  H  HCH2  0   0.252    4.0798   0.3681  -1.0873
 61S  H18  H  HCH2  0   0.252    4.5897   1.3089   1.7794
 61S  H19  H  HCH2  0   0.248    3.6964   2.2245   0.5826
 61S  H20  H  HCR6  0   0.254    9.1183   3.5013  -1.2226
 61S  H21  H  HCR6  0   0.246    7.0211   1.1572   1.6807
 61S  H22  H  HNH1  0   0.401    1.8027   1.0274  -0.5570
 61S  H23  H  HCR6  0   0.245   -2.0667  -0.3262   1.0236
 61S  H24  H  HCR6  0   0.246    0.6338   2.7521  -0.2507
 61S  H25  H  HCR6  0   0.262   -1.2508   4.1637  -0.8111
 61S  H26  H  HNH2  0   0.390   -3.5925   4.3734  -1.0995
 61S  H27  H  HNH2  0   0.388   -4.7003   3.1889  -0.6824
 61S  H28  H  HCH2  0   0.247   -5.0303   1.6965   0.8963
 61S  H29  H  HCH2  0   0.264   -4.3516   0.1304   1.2516
 61S  H30  H  HCR6  0   0.246   -7.3185   1.7360  -0.8026
 61S  H31  H  HCR6  0   0.260   -9.5876   0.9026  -0.3898
 61S  H32  H  HOH1  0   0.473  -10.2548  -2.4952   0.2533
 61S  H33  H  HCR6  0   0.268   -8.0298  -3.0632   0.0881
 61S  H34  H  HCR6  0   0.250   -5.7693  -2.2196  -0.3205
 61S  C59  C  C     0   0.551    0.5326   0.1602   0.7820
 61S  O3   O  O     0  -0.447    1.9502  -1.9742  -1.1077

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
 61S  C6   C7   aromatic  1.389  0.020  1.389
 61S  C6   C5   aromatic  1.389  0.020  1.389
 61S  C7   C8   aromatic  1.388  0.020  1.388
 61S  C5   C4   aromatic  1.389  0.020  1.389
 61S  C8   C3   aromatic  1.394  0.020  1.394
 61S  C4   C3   aromatic  1.393  0.020  1.393
 61S  C3   C71  single    1.503  0.020  1.503
 61S  C71  C63  single    1.530  0.020  1.530
 61S  C11  C9   single    1.523  0.020  1.523
 61S  C12  C9   single    1.523  0.020  1.523
 61S  C63  C62  single    1.531  0.020  1.531
 61S  C9   O4   single    1.460  0.020  1.460
 61S  C9   C10  single    1.524  0.020  1.524
 61S  O4   C2   single    1.319  0.020  1.319
 61S  C2   C62  single    1.527  0.020  1.527
 61S  C2   O3   double    1.204  0.020  1.204
 61S  C62  N61  single    1.436  0.020  1.436
 61S  N61  C59  single    1.353  0.020  1.353
 61S  C59  O60  double    1.225  0.020  1.225
 61S  C59  C51  single    1.481  0.020  1.481
 61S  C51  C50  aromatic  1.395  0.020  1.395
 61S  C51  C52  aromatic  1.395  0.020  1.395
 61S  C50  C49  aromatic  1.384  0.020  1.384
 61S  C33  C34  aromatic  1.388  0.020  1.388
 61S  C33  C32  aromatic  1.391  0.020  1.391
 61S  C1   C32  single    1.503  0.020  1.503
 61S  C1   C48  single    1.538  0.020  1.538
 61S  C34  C35  aromatic  1.391  0.020  1.391
 61S  C32  C37  aromatic  1.394  0.020  1.394
 61S  C35  O38  single    1.350  0.020  1.350
 61S  C35  C36  aromatic  1.393  0.020  1.393
 61S  C37  C36  aromatic  1.385  0.020  1.385
 61S  C52  C53  aromatic  1.379  0.020  1.379
 61S  C49  C48  single    1.503  0.020  1.503
 61S  C49  C54  aromatic  1.411  0.020  1.411
 61S  C53  C54  aromatic  1.402  0.020  1.402
 61S  C54  N55  single    1.368  0.020  1.368
 61S  C1   H1   single    0.970  0.020  1.090
 61S  C1   H2   single    0.970  0.020  1.090
 61S  C10  H3   single    0.970  0.020  1.090
 61S  C10  H4   single    0.970  0.020  1.090
 61S  C10  H5   single    0.970  0.020  1.090
 61S  C8   H6   single    0.930  0.020  1.080
 61S  C7   H7   single    0.930  0.020  1.080
 61S  C5   H8   single    0.930  0.020  1.080
 61S  C12  H9   single    0.970  0.020  1.090
 61S  C12  H10  single    0.970  0.020  1.090
 61S  C12  H11  single    0.970  0.020  1.090
 61S  C11  H12  single    0.970  0.020  1.090
 61S  C11  H13  single    0.970  0.020  1.090
 61S  C11  H14  single    0.970  0.020  1.090
 61S  C62  H15  single    0.970  0.020  1.090
 61S  C63  H16  single    0.970  0.020  1.090
 61S  C63  H17  single    0.970  0.020  1.090
 61S  C71  H18  single    0.970  0.020  1.090
 61S  C71  H19  single    0.970  0.020  1.090
 61S  C6   H20  single    0.930  0.020  1.080
 61S  C4   H21  single    0.930  0.020  1.080
 61S  N61  H22  single    0.890  0.020  1.040
 61S  C50  H23  single    0.930  0.020  1.080
 61S  C52  H24  single    0.930  0.020  1.080
 61S  C53  H25  single    0.930  0.020  1.080
 61S  N55  H26  single    0.890  0.020  1.040
 61S  N55  H27  single    0.890  0.020  1.040
 61S  C48  H28  single    0.970  0.020  1.090
 61S  C48  H29  single    0.970  0.020  1.090
 61S  C37  H30  single    0.930  0.020  1.080
 61S  C36  H31  single    0.930  0.020  1.080
 61S  O38  H32  single    0.850  0.020  0.980
 61S  C34  H33  single    0.930  0.020  1.080
 61S  C33  H34  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
 61S  H2   C1   H1   106.14  3.000
 61S  H2   C1   C32  109.97  3.000
 61S  H1   C1   C32  109.86  3.000
 61S  H2   C1   C48  108.57  3.000
 61S  H1   C1   C48  110.05  3.000
 61S  C32  C1   C48  112.07  3.000
 61S  H5   C10  H4   107.79  3.000
 61S  H5   C10  H3   108.68  3.000
 61S  H4   C10  H3   107.59  3.000
 61S  H5   C10  C9   112.65  3.000
 61S  H4   C10  C9   108.82  3.000
 61S  H3   C10  C9   111.13  3.000
 61S  H6   C8   C3   119.51  3.000
 61S  H6   C8   C7   119.62  3.000
 61S  C3   C8   C7   120.87  3.000
 61S  H7   C7   C6   120.07  3.000
 61S  H7   C7   C8   119.82  3.000
 61S  C6   C7   C8   120.11  3.000
 61S  H8   C5   C4   119.83  3.000
 61S  H8   C5   C6   120.04  3.000
 61S  C4   C5   C6   120.12  3.000
 61S  C4   C3   C71  120.82  3.000
 61S  C71  C3   C8   120.66  3.000
 61S  C4   C3   C8   118.49  3.000
 61S  C62  C2   O4   110.26  3.000
 61S  C62  C2   O3   123.43  3.000
 61S  O4   C2   O3   126.27  3.000
 61S  C9   O4   C2   123.46  3.000
 61S  C11  C9   C12  109.96  3.000
 61S  C12  C9   O4   110.42  3.000
 61S  C11  C9   O4   103.09  3.000
 61S  O4   C9   C10  110.96  3.000
 61S  C12  C9   C10  112.05  3.000
 61S  C11  C9   C10  110.00  3.000
 61S  H11  C12  H10  107.68  3.000
 61S  H11  C12  H9   108.68  3.000
 61S  H10  C12  H9   107.75  3.000
 61S  H11  C12  C9   110.99  3.000
 61S  H10  C12  C9   108.98  3.000
 61S  H9   C12  C9   112.59  3.000
 61S  H14  C11  H13  107.90  3.000
 61S  H14  C11  H12  108.38  3.000
 61S  H13  C11  H12  107.91  3.000
 61S  H14  C11  C9   111.47  3.000
 61S  H13  C11  C9   109.67  3.000
 61S  H12  C11  C9   111.38  3.000
 61S  H15  C62  N61  109.18  3.000
 61S  H15  C62  C63  108.46  3.000
 61S  N61  C62  C63  110.40  3.000
 61S  H15  C62  C2   108.38  3.000
 61S  N61  C62  C2   110.77  3.000
 61S  C63  C62  C2   109.59  3.000
 61S  H17  C63  H16  106.50  3.000
 61S  H17  C63  C71  109.99  3.000
 61S  H16  C63  C71  109.07  3.000
 61S  H17  C63  C62  109.65  3.000
 61S  H16  C63  C62  108.73  3.000
 61S  C71  C63  C62  112.70  3.000
 61S  H19  C71  H18  106.59  3.000
 61S  H19  C71  C63  110.18  3.000
 61S  H18  C71  C63  109.05  3.000
 61S  H19  C71  C3   109.73  3.000
 61S  H18  C71  C3   109.97  3.000
 61S  C63  C71  C3   111.21  3.000
 61S  H20  C6   C5   120.21  3.000
 61S  H20  C6   C7   120.25  3.000
 61S  C5   C6   C7   119.54  3.000
 61S  H21  C4   C3   119.51  3.000
 61S  H21  C4   C5   119.62  3.000
 61S  C3   C4   C5   120.86  3.000
 61S  H22  N61  C59  118.78  3.000
 61S  H22  N61  C62  117.46  3.000
 61S  C59  N61  C62  120.66  3.000
 61S  C52  C51  C50  117.84  3.000
 61S  C52  C51  C59  123.46  3.000
 61S  C50  C51  C59  118.69  3.000
 61S  H23  C50  C49  118.21  3.000
 61S  H23  C50  C51  119.05  3.000
 61S  C49  C50  C51  122.74  3.000
 61S  H24  C52  C53  117.96  3.000
 61S  H24  C52  C51  121.30  3.000
 61S  C53  C52  C51  120.72  3.000
 61S  H25  C53  C54  119.35  3.000
 61S  H25  C53  C52  119.48  3.000
 61S  C54  C53  C52  121.17  3.000
 61S  C49  C54  N55  121.38  3.000
 61S  N55  C54  C53  119.81  3.000
 61S  C49  C54  C53  118.74  3.000
 61S  H27  N55  H26  112.67  3.000
 61S  H27  N55  C54  118.47  3.000
 61S  H26  N55  C54  116.88  3.000
 61S  C48  C49  C54  121.17  3.000
 61S  C54  C49  C50  118.78  3.000
 61S  C48  C49  C50  120.03  3.000
 61S  H29  C48  H28  105.74  3.000
 61S  H29  C48  C49  109.24  3.000
 61S  H28  C48  C49  110.86  3.000
 61S  H29  C48  C1   108.55  3.000
 61S  H28  C48  C1   109.64  3.000
 61S  C49  C48  C1   112.56  3.000
 61S  C33  C32  C37  117.57  3.000
 61S  C37  C32  C1   121.11  3.000
 61S  C33  C32  C1   121.28  3.000
 61S  H30  C37  C36  118.66  3.000
 61S  H30  C37  C32  119.64  3.000
 61S  C36  C37  C32  121.70  3.000
 61S  H31  C36  C35  119.82  3.000
 61S  H31  C36  C37  120.31  3.000
 61S  C35  C36  C37  119.87  3.000
 61S  C34  C35  O38  122.72  3.000
 61S  O38  C35  C36  117.99  3.000
 61S  C34  C35  C36  119.29  3.000
 61S  H32  O38  C35  110.31  3.000
 61S  H33  C34  C33  119.71  3.000
 61S  H33  C34  C35  120.32  3.000
 61S  C33  C34  C35  119.97  3.000
 61S  H34  C33  C34  118.76  3.000
 61S  H34  C33  C32  119.65  3.000
 61S  C34  C33  C32  121.59  3.000
 61S  C51  C59  O60  122.23  3.000
 61S  C51  C59  N61  116.63  3.000
 61S  O60  C59  N61  121.14  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
 61S  CONST_01  C5   C6   C7   C8      0.00   0.0  0
 61S  CONST_02  C5   C4   C3   C8      0.00   0.0  0
 61S  CONST_03  C4   C5   C6   C7      0.00   0.0  0
 61S  CONST_04  C4   C3   C8   C7      0.00   0.0  0
 61S  CONST_05  C6   C7   C8   C3      0.00   0.0  0
 61S  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 61S  CONST_07  C54  C49  C50  C51     0.00   0.0  0
 61S  CONST_08  C54  C53  C52  C51     0.00   0.0  0
 61S  CONST_09  C53  C52  C51  C50     0.00   0.0  0
 61S  CONST_10  C53  C54  C49  C50     0.00   0.0  0
 61S  CONST_11  C49  C50  C51  C52     0.00   0.0  0
 61S  CONST_12  C49  C54  C53  C52     0.00   0.0  0
 61S  CONST_13  C35  C34  C33  C32     0.00   0.0  0
 61S  CONST_14  C35  C36  C37  C32     0.00   0.0  0
 61S  CONST_15  C34  C33  C32  C37     0.00   0.0  0
 61S  CONST_16  C34  C35  C36  C37     0.00   0.0  0
 61S  CONST_17  C33  C34  C35  C36     0.00   0.0  0
 61S  CONST_18  C33  C32  C37  C36     0.00   0.0  0
 61S  CONST_19  C34  C33  C32  C1    180.00   0.0  0
 61S  CONST_20  C36  C37  C32  C1    180.00   0.0  0
 61S  CONST_21  C71  C3   C8   C7    180.00   0.0  0
 61S  CONST_22  C71  C3   C4   C5    180.00   0.0  0
 61S  CONST_23  C49  C50  C51  C59   180.00   0.0  0
 61S  CONST_24  C53  C52  C51  C59   180.00   0.0  0
 61S  CONST_25  C48  C49  C50  C51   180.00   0.0  0
 61S  CONST_26  N55  C54  C49  C50   180.00   0.0  0
 61S  CONST_27  N55  C54  C53  C52   180.00   0.0  0
 61S  CONST_28  C48  C49  C54  C53   180.00   0.0  0
 61S  CONST_29  O38  C35  C36  C37   180.00   0.0  0
 61S  CONST_30  C33  C34  C35  O38   180.00   0.0  0
 61S  CONST_31  H20  C6   C7   C8    180.00   0.0  0
 61S  CONST_32  H21  C4   C3   C8    180.00   0.0  0
 61S  CONST_33  H8   C5   C6   C7    180.00   0.0  0
 61S  CONST_34  H7   C7   C6   C5    180.00   0.0  0
 61S  CONST_35  H6   C8   C7   C6    180.00   0.0  0
 61S  CONST_36  H25  C53  C52  C51   180.00   0.0  0
 61S  CONST_37  H24  C52  C51  C50   180.00   0.0  0
 61S  CONST_38  H23  C50  C51  C52   180.00   0.0  0
 61S  CONST_39  H33  C34  C33  C32   180.00   0.0  0
 61S  CONST_40  H31  C36  C37  C32   180.00   0.0  0
 61S  CONST_41  H34  C33  C32  C37   180.00   0.0  0
 61S  CONST_42  H30  C37  C36  C35   180.00   0.0  0
 61S  CONST_45  C51  C59  N61  C62   180.00   0.0  0
 61S  CONST_47  O60  C59  N61  C62     0.00   0.0  0
 61S  Var_01    C50  C49  C48  C1    -96.64  30.0  2
 61S  Var_02    C63  C71  C3   C8     85.38  30.0  2
 61S  Var_03    C50  C51  C59  N61   162.33  30.0  2
 61S  Var_04    C32  C1   C48  C49  -179.80  30.0  1
 61S  Var_05    C33  C32  C1   C48   -95.64  30.0  2
 61S  Var_06    C62  C63  C71  C3    179.21  30.0  3
 61S  Var_07    C11  C9   O4   C2    177.41  30.0  3
 61S  Var_08    C62  C2   O4   C9   -175.77  30.0  3
 61S  Var_09    H12  C11  C9   C10   178.71  30.0  3
 61S  Var_10    H9   C12  C9   C10   -55.89  30.0  3
 61S  Var_11    H3   C10  C9   O4     50.13  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
 61S  chir_01  C62  C63  C2  N61  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
 61S  plan-1  C8   0.020
 61S  plan-1  C7   0.020
 61S  plan-1  C5   0.020
 61S  plan-1  C3   0.020
 61S  plan-1  C71  0.020
 61S  plan-1  C6   0.020
 61S  plan-1  C4   0.020
 61S  plan-1  H6   0.020
 61S  plan-1  H7   0.020
 61S  plan-1  H8   0.020
 61S  plan-1  H20  0.020
 61S  plan-1  H21  0.020
 61S  plan-2  C51  0.020
 61S  plan-2  C50  0.020
 61S  plan-2  C52  0.020
 61S  plan-2  C53  0.020
 61S  plan-2  C54  0.020
 61S  plan-2  N55  0.020
 61S  plan-2  C49  0.020
 61S  plan-2  C48  0.020
 61S  plan-2  H23  0.020
 61S  plan-2  H24  0.020
 61S  plan-2  H25  0.020
 61S  plan-2  C59  0.020
 61S  plan-3  C1   0.020
 61S  plan-3  C32  0.020
 61S  plan-3  C37  0.020
 61S  plan-3  C36  0.020
 61S  plan-3  C35  0.020
 61S  plan-3  O38  0.020
 61S  plan-3  C34  0.020
 61S  plan-3  C33  0.020
 61S  plan-3  H30  0.020
 61S  plan-3  H31  0.020
 61S  plan-3  H33  0.020
 61S  plan-3  H34  0.020
 61S  plan-4  C62  0.020
 61S  plan-4  N61  0.020
 61S  plan-4  O60  0.020
 61S  plan-4  C51  0.020
 61S  plan-4  H22  0.020
 61S  plan-4  C59  0.020
 61S  plan-5  C54  0.020
 61S  plan-5  N55  0.020
 61S  plan-5  H26  0.020
 61S  plan-5  H27  0.020
 61S  plan-6  C2   0.020
 61S  plan-6  O4   0.020
 61S  plan-6  C62  0.020
 61S  plan-6  O3   0.020

