# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 00:42:46 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (2R,4S)-N~1~-(4-chlorophenyl)-N~2~-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@]1(C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)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
 L1D  L1D  (2R,4S)-N~1~-(4-chlorophenyl)-N~2~-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide  ligand  63  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L1D
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
 L1D  C14   C   CR16  0  -0.267    3.0404   6.8291   0.4810
 L1D  C15   C   CR16  0  -0.239    3.6465   5.9039  -0.3600
 L1D  C16   C   CR16  0  -0.318    3.1760   4.6013  -0.4175
 L1D  C17   C   CR6   0   0.116    2.0933   4.1941   0.3625
 L1D  C18   C   CR16  0  -0.319    1.4857   5.1311   1.1921
 L1D  C13   C   CR16  0  -0.235    1.9586   6.4370   1.2540
 L1D  C8    C   CT    0   0.139    1.5716   2.7711   0.2768
 L1D  O3    O   OH1   0  -0.652    0.5304   2.5309   1.1898
 L1D  C11   C   CH2   0  -0.292    2.6807   1.7131   0.4340
 L1D  N2    N   NT    0  -0.503    2.2217   0.5983  -0.3772
 L1D  C12   C   C     0   0.743    2.8221  -0.6103  -0.5066
 L1D  O2    O   O     0  -0.520    2.3949  -1.4698  -1.2635
 L1D  N3    N   NH1   0  -0.801    3.9496  -0.7748   0.2594
 L1D  C2    C   CR6   0   0.385    4.7479  -1.9178   0.3156
 L1D  C7    C   CR16  0  -0.303    4.9309  -2.7847  -0.7627
 L1D  C6    C   CR16  0  -0.206    5.7712  -3.8809  -0.6416
 L1D  C5    C   CR6   0  -0.059    6.4431  -4.1146   0.5466
 L1D  CL1   CL  CL    0  -0.137    7.4928  -5.4885   0.6877
 L1D  C4    C   CR16  0  -0.203    6.2865  -3.2554   1.6219
 L1D  C3    C   CR16  0  -0.349    5.4378  -2.1685   1.5030
 L1D  C10   C   CH1   0  -0.247    1.0227   0.8949  -1.1154
 L1D  C9    C   CH2   0  -0.458    0.9918   2.4254  -1.0949
 L1D  C1    C   C     0   0.579   -0.1947   0.2338  -0.4640
 L1D  O1    O   O     0  -0.446   -0.1207  -0.4639   0.5221
 L1D  N1    N   NH1   0  -0.744   -1.3536   0.4863  -1.1320
 L1D  C26   C   CR6   0   0.213   -2.6352   0.1007  -0.7355
 L1D  C27   C   CR6   0   0.495   -3.6994   0.9585  -0.9984
 L1D  C28   C   CR16  0  -0.422   -5.0021   0.6558  -0.6701
 L1D  C29   C   CR6   0   0.294   -5.2578  -0.5450  -0.0281
 L1D  C30   C   CR16  0  -0.264   -4.2253  -1.4234   0.2540
 L1D  C31   C   CR16  0  -0.297   -2.9247  -1.1075  -0.1037
 L1D  N4    N   NR6   0  -0.613   -6.5961  -0.8584   0.3532
 L1D  C24   C   CR16  0   0.050   -7.1467  -0.1920   1.4069
 L1D  C23   C   CR16  0  -0.399   -8.4170  -0.4291   1.8095
 L1D  C19   C   CR16  0  -0.119   -9.1694  -1.3979   1.1021
 L1D  C21   C   CR16  0  -0.453   -8.6289  -2.0649   0.0504
 L1D  C20   C   CR6   0   0.552   -7.2829  -1.8195  -0.3945
 L1D  O4    O   O     0  -0.501   -6.7367  -2.3708  -1.3422
 L1D  F1    F   F     0  -0.306   -3.4391   2.1234  -1.6099
 L1D  H14   H   HCR6  0   0.257    3.4079   7.8458   0.5298
 L1D  H15   H   HCR6  0   0.258    4.4901   6.1959  -0.9721
 L1D  H13   H   HCR6  0   0.256    1.4744   7.1475   1.9114
 L1D  H16   H   HCR6  0   0.254    3.6651   3.9012  -1.0845
 L1D  H18   H   HCR6  0   0.251    0.6318   4.8552   1.7954
 L1D  H3    H   HOH1  0   0.455    0.8879   2.4968   2.0844
 L1D  H111  H   HCH2  0   0.267    3.6465   2.0808   0.0805
 L1D  H112  H   HCH2  0   0.269    2.7960   1.4477   1.4899
 L1D  H91C  H   HCH2  0   0.274    0.0023   2.8603  -1.2379
 L1D  H92C  H   HCH2  0   0.283    1.6345   2.8048  -1.8899
 L1D  H10   H   HCH1  0   0.310    1.0923   0.5297  -2.1440
 L1D  HA    H   HNH1  0   0.424    4.1332  -0.0974   0.9823
 L1D  H7    H   HCR6  0   0.278    4.4343  -2.6128  -1.7041
 L1D  HB    H   HCR6  0   0.278    5.3100  -1.5076   2.3518
 L1D  H6    H   HCR6  0   0.280    5.9047  -4.5435  -1.4861
 L1D  H4    H   HCR6  0   0.281    6.8109  -3.4301   2.5516
 L1D  H1    H   HNH1  0   0.417   -1.2997   1.0986  -1.9320
 L1D  H31   H   HCR6  0   0.288   -2.1355  -1.8116   0.1071
 L1D  H28   H   HCR6  0   0.297   -5.7977   1.3519  -0.9034
 L1D  H30   H   HCR6  0   0.276   -4.4304  -2.3601   0.7540
 L1D  H24   H   HCR6  0   0.314   -6.5026   0.5246   1.8957
 L1D  H23   H   HCR6  0   0.280   -8.8284   0.1097   2.6490
 L1D  H19   H   HCR6  0   0.282  -10.1877  -1.6072   1.4037
 L1D  H21   H   HCR6  0   0.276   -9.1987  -2.8033  -0.4971

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
 L1D  C14  C15   aromatic  1.389  0.020  1.389
 L1D  C14  C13   aromatic  1.386  0.020  1.386
 L1D  C15  C16   aromatic  1.386  0.020  1.386
 L1D  C16  C17   aromatic  1.395  0.020  1.395
 L1D  C17  C18   aromatic  1.391  0.020  1.391
 L1D  C17  C8    single    1.518  0.020  1.518
 L1D  C18  C13   aromatic  1.390  0.020  1.390
 L1D  C8   O3    single    1.406  0.020  1.406
 L1D  C8   C11   single    1.541  0.020  1.541
 L1D  C8   C9    single    1.529  0.020  1.529
 L1D  C11  N2    single    1.453  0.020  1.453
 L1D  N2   C12   single    1.356  0.020  1.356
 L1D  N2   C10   single    1.439  0.020  1.439
 L1D  C12  O2    double    1.222  0.020  1.222
 L1D  C12  N3    single    1.373  0.020  1.373
 L1D  N3   C2    single    1.395  0.020  1.395
 L1D  C2   C7    aromatic  1.396  0.020  1.396
 L1D  C2   C3    aromatic  1.396  0.020  1.396
 L1D  C7   C6    aromatic  1.387  0.020  1.387
 L1D  C6   C5    aromatic  1.385  0.020  1.385
 L1D  C5   CL1   single    1.735  0.020  1.735
 L1D  C5   C4    aromatic  1.385  0.020  1.385
 L1D  C4   C3    aromatic  1.384  0.020  1.384
 L1D  C10  C9    single    1.531  0.020  1.531
 L1D  C10  C1    single    1.531  0.020  1.531
 L1D  C1   O1    double    1.210  0.020  1.210
 L1D  C1   N1    single    1.361  0.020  1.361
 L1D  N1   C26   single    1.396  0.020  1.396
 L1D  C26  C27   aromatic  1.392  0.020  1.392
 L1D  C26  C31   aromatic  1.394  0.020  1.394
 L1D  C27  C28   aromatic  1.377  0.020  1.377
 L1D  C27  F1    single    1.341  0.020  1.341
 L1D  C28  C29   aromatic  1.386  0.020  1.386
 L1D  C29  C30   aromatic  1.385  0.020  1.385
 L1D  C29  N4    single    1.426  0.020  1.426
 L1D  C30  C31   aromatic  1.385  0.020  1.385
 L1D  N4   C24   single    1.363  0.020  1.363
 L1D  N4   C20   single    1.398  0.020  1.398
 L1D  C24  C23   double    1.354  0.020  1.354
 L1D  C23  C19   single    1.416  0.020  1.416
 L1D  C19  C21   double    1.358  0.020  1.358
 L1D  C21  C20   single    1.439  0.020  1.439
 L1D  C20  O4    double    1.225  0.020  1.225
 L1D  C14  H14   single    0.930  0.020  1.080
 L1D  C15  H15   single    0.930  0.020  1.080
 L1D  C13  H13   single    0.930  0.020  1.080
 L1D  C16  H16   single    0.930  0.020  1.080
 L1D  C18  H18   single    0.930  0.020  1.080
 L1D  O3   H3    single    0.850  0.020  0.980
 L1D  C11  H111  single    0.970  0.020  1.090
 L1D  C11  H112  single    0.970  0.020  1.090
 L1D  C9   H91C  single    0.970  0.020  1.090
 L1D  C9   H92C  single    0.970  0.020  1.090
 L1D  C10  H10   single    0.970  0.020  1.090
 L1D  N3   HA    single    0.860  0.020  1.020
 L1D  C7   H7    single    0.930  0.020  1.080
 L1D  C3   HB    single    0.930  0.020  1.080
 L1D  C6   H6    single    0.930  0.020  1.080
 L1D  C4   H4    single    0.930  0.020  1.080
 L1D  N1   H1    single    0.860  0.020  1.020
 L1D  C31  H31   single    0.930  0.020  1.080
 L1D  C28  H28   single    0.930  0.020  1.080
 L1D  C30  H30   single    0.930  0.020  1.080
 L1D  C24  H24   single    0.930  0.020  1.080
 L1D  C23  H23   single    0.930  0.020  1.080
 L1D  C19  H19   single    0.930  0.020  1.080
 L1D  C21  H21   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
 L1D  H14   C14  C13   120.37  3.000
 L1D  H14   C14  C15   120.31  3.000
 L1D  C13   C14  C15   119.31  3.000
 L1D  H15   C15  C16   119.64  3.000
 L1D  H15   C15  C14   120.18  3.000
 L1D  C16   C15  C14   120.18  3.000
 L1D  H16   C16  C17   120.38  3.000
 L1D  H16   C16  C15   118.66  3.000
 L1D  C17   C16  C15   120.96  3.000
 L1D  C8    C17  C18   120.99  3.000
 L1D  C8    C17  C16   120.58  3.000
 L1D  C18   C17  C16   118.41  3.000
 L1D  H18   C18  C13   118.91  3.000
 L1D  H18   C18  C17   120.38  3.000
 L1D  C13   C18  C17   120.71  3.000
 L1D  H13   C13  C18   119.44  3.000
 L1D  H13   C13  C14   120.14  3.000
 L1D  C18   C13  C14   120.42  3.000
 L1D  C9    C8   C11   102.08  3.000
 L1D  C9    C8   O3    105.26  3.000
 L1D  C11   C8   O3    110.46  3.000
 L1D  C9    C8   C17   113.14  3.000
 L1D  C11   C8   C17   112.99  3.000
 L1D  O3    C8   C17   112.22  3.000
 L1D  H3    O3   C8    109.52  3.000
 L1D  H112  C11  H111  107.49  3.000
 L1D  H112  C11  N2    112.68  3.000
 L1D  H111  C11  N2    110.91  3.000
 L1D  H112  C11  C8    109.92  3.000
 L1D  H111  C11  C8    111.86  3.000
 L1D  N2    C11  C8    104.03  3.000
 L1D  C10   N2   C12   120.25  3.000
 L1D  C10   N2   C11   113.04  3.000
 L1D  C12   N2   C11   126.68  3.000
 L1D  N3    C12  O2    123.25  3.000
 L1D  N3    C12  N2    114.66  3.000
 L1D  O2    C12  N2    122.09  3.000
 L1D  HA    N3   C2    114.68  3.000
 L1D  HA    N3   C12   118.00  3.000
 L1D  C2    N3   C12   126.19  3.000
 L1D  C3    C2   C7    118.75  3.000
 L1D  C3    C2   N3    117.65  3.000
 L1D  C7    C2   N3    123.55  3.000
 L1D  H7    C7   C6    118.78  3.000
 L1D  H7    C7   C2    121.02  3.000
 L1D  C6    C7   C2    120.20  3.000
 L1D  H6    C6   C5    120.44  3.000
 L1D  H6    C6   C7    119.40  3.000
 L1D  C5    C6   C7    120.16  3.000
 L1D  C4    C5   CL1   119.77  3.000
 L1D  C4    C5   C6    120.43  3.000
 L1D  CL1   C5   C6    119.80  3.000
 L1D  H4    C4   C3    119.87  3.000
 L1D  H4    C4   C5    120.81  3.000
 L1D  C3    C4   C5    119.32  3.000
 L1D  HB    C3   C4    118.95  3.000
 L1D  HB    C3   C2    119.91  3.000
 L1D  C4    C3   C2    121.14  3.000
 L1D  H10   C10  C1    107.85  3.000
 L1D  H10   C10  C9    110.35  3.000
 L1D  C1    C10  C9    114.21  3.000
 L1D  H10   C10  N2    111.14  3.000
 L1D  C1    C10  N2    110.81  3.000
 L1D  C9    C10  N2    102.48  3.000
 L1D  H92C  C9   H91C  107.49  3.000
 L1D  H92C  C9   C10   109.04  3.000
 L1D  H91C  C9   C10   114.55  3.000
 L1D  H92C  C9   C8    110.60  3.000
 L1D  H91C  C9   C8    111.82  3.000
 L1D  C10   C9   C8    103.32  3.000
 L1D  N1    C1   O1    123.97  3.000
 L1D  N1    C1   C10   112.84  3.000
 L1D  O1    C1   C10   123.17  3.000
 L1D  H1    N1   C26   116.23  3.000
 L1D  H1    N1   C1    117.14  3.000
 L1D  C26   N1   C1    126.23  3.000
 L1D  C31   C26  C27   117.46  3.000
 L1D  C31   C26  N1    123.98  3.000
 L1D  C27   C26  N1    118.56  3.000
 L1D  F1    C27  C28   118.90  3.000
 L1D  F1    C27  C26   118.23  3.000
 L1D  C28   C27  C26   122.87  3.000
 L1D  H28   C28  C29   121.43  3.000
 L1D  H28   C28  C27   120.16  3.000
 L1D  C29   C28  C27   118.40  3.000
 L1D  N4    C29  C30   120.39  3.000
 L1D  N4    C29  C28   119.17  3.000
 L1D  C30   C29  C28   120.43  3.000
 L1D  H30   C30  C31   119.67  3.000
 L1D  H30   C30  C29   120.15  3.000
 L1D  C31   C30  C29   120.19  3.000
 L1D  H31   C31  C30   119.19  3.000
 L1D  H31   C31  C26   120.17  3.000
 L1D  C30   C31  C26   120.64  3.000
 L1D  C20   N4   C24   123.45  3.000
 L1D  C20   N4   C29   117.97  3.000
 L1D  C24   N4   C29   118.57  3.000
 L1D  H24   C24  C23   122.76  3.000
 L1D  H24   C24  N4    115.67  3.000
 L1D  C23   C24  N4    121.56  3.000
 L1D  H23   C23  C19   121.86  3.000
 L1D  H23   C23  C24   120.11  3.000
 L1D  C19   C23  C24   118.03  3.000
 L1D  H19   C19  C21   119.70  3.000
 L1D  H19   C19  C23   119.53  3.000
 L1D  C21   C19  C23   120.77  3.000
 L1D  H21   C21  C20   116.92  3.000
 L1D  H21   C21  C19   121.19  3.000
 L1D  C20   C21  C19   121.89  3.000
 L1D  O4    C20  C21   125.43  3.000
 L1D  O4    C20  N4    120.27  3.000
 L1D  C21   C20  N4    114.30  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
 L1D  CONST_01  C17  C16  C15  C14    0.00   0.0  0
 L1D  CONST_02  C17  C18  C13  C14    0.00   0.0  0
 L1D  CONST_03  C18  C13  C14  C15    0.00   0.0  0
 L1D  CONST_04  C18  C17  C16  C15    0.00   0.0  0
 L1D  CONST_05  C13  C14  C15  C16    0.00   0.0  0
 L1D  CONST_06  C13  C18  C17  C16    0.00   0.0  0
 L1D  CONST_07  C5   C6   C7   C2     0.00   0.0  0
 L1D  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 L1D  CONST_09  C4   C3   C2   C7     0.00   0.0  0
 L1D  CONST_10  C4   C5   C6   C7     0.00   0.0  0
 L1D  CONST_11  C3   C2   C7   C6     0.00   0.0  0
 L1D  CONST_12  C3   C4   C5   C6     0.00   0.0  0
 L1D  CONST_13  C29  C28  C27  C26    0.00   0.0  0
 L1D  CONST_14  C29  C30  C31  C26    0.00   0.0  0
 L1D  CONST_15  C30  C31  C26  C27    0.00   0.0  0
 L1D  CONST_16  C30  C29  C28  C27    0.00   0.0  0
 L1D  CONST_17  C31  C26  C27  C28    0.00   0.0  0
 L1D  CONST_18  C31  C30  C29  C28    0.00   0.0  0
 L1D  CONST_19  C8   C17  C16  C15  180.00   0.0  0
 L1D  CONST_20  C8   C17  C18  C13  180.00   0.0  0
 L1D  CONST_21  N4   C29  C28  C27  180.00   0.0  0
 L1D  CONST_22  N4   C29  C30  C31  180.00   0.0  0
 L1D  CONST_23  C21  C20  N4   C29  180.00   0.0  0
 L1D  CONST_24  C21  C20  N4   C24    0.00   0.0  0
 L1D  CONST_25  C6   C7   C2   N3   180.00   0.0  0
 L1D  CONST_26  C4   C3   C2   N3   180.00   0.0  0
 L1D  CONST_27  CL1  C5   C6   C7   180.00   0.0  0
 L1D  CONST_28  C3   C4   C5   CL1  180.00   0.0  0
 L1D  CONST_29  C28  C27  C26  N1   180.00   0.0  0
 L1D  CONST_30  C30  C31  C26  N1   180.00   0.0  0
 L1D  CONST_31  F1   C27  C28  C29  180.00   0.0  0
 L1D  CONST_32  F1   C27  C26  C31  180.00   0.0  0
 L1D  CONST_33  O4   C20  N4   C29    0.00   0.0  0
 L1D  CONST_34  O4   C20  N4   C24  180.00   0.0  0
 L1D  CONST_35  H16  C16  C15  C14  180.00   0.0  0
 L1D  CONST_36  H18  C18  C13  C14  180.00   0.0  0
 L1D  CONST_37  H13  C13  C14  C15  180.00   0.0  0
 L1D  CONST_38  H14  C14  C15  C16  180.00   0.0  0
 L1D  CONST_39  H15  C15  C16  C17  180.00   0.0  0
 L1D  CONST_40  H6   C6   C7   C2   180.00   0.0  0
 L1D  CONST_41  H4   C4   C3   C2   180.00   0.0  0
 L1D  CONST_42  HB   C3   C2   C7   180.00   0.0  0
 L1D  CONST_43  H7   C7   C6   C5   180.00   0.0  0
 L1D  CONST_44  H28  C28  C27  C26  180.00   0.0  0
 L1D  CONST_45  H30  C30  C31  C26  180.00   0.0  0
 L1D  CONST_46  H31  C31  C26  C27  180.00   0.0  0
 L1D  CONST_47  O2   C12  N2   C11  180.00   0.0  0
 L1D  CONST_48  C10  N2   C12  O2     0.00   0.0  0
 L1D  CONST_49  C26  N1   C1   C10  180.00   0.0  0
 L1D  CONST_50  C2   N3   C12  N2   180.00   0.0  0
 L1D  CONST_55  N3   C12  N2   C11    0.00   0.0  0
 L1D  CONST_56  C10  N2   C12  N3   180.00   0.0  0
 L1D  CONST_59  C2   N3   C12  O2     0.00   0.0  0
 L1D  CONST_60  C26  N1   C1   O1     0.00   0.0  0
 L1D  Var_01    C10  N2   C11  C8     5.54  30.0  1
 L1D  Var_02    C24  N4   C29  C28  -73.01  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
 L1D  chir_01  C8   C17  C11  C9  positiv
 L1D  chir_02  C10  N2   C1   C9  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
 L1D  plan-1  C14  0.020
 L1D  plan-1  C15  0.020
 L1D  plan-1  C16  0.020
 L1D  plan-1  C17  0.020
 L1D  plan-1  C18  0.020
 L1D  plan-1  C13  0.020
 L1D  plan-1  C8   0.020
 L1D  plan-1  H14  0.020
 L1D  plan-1  H15  0.020
 L1D  plan-1  H13  0.020
 L1D  plan-1  H16  0.020
 L1D  plan-1  H18  0.020
 L1D  plan-2  N3   0.020
 L1D  plan-2  C2   0.020
 L1D  plan-2  C7   0.020
 L1D  plan-2  C6   0.020
 L1D  plan-2  C5   0.020
 L1D  plan-2  CL1  0.020
 L1D  plan-2  C4   0.020
 L1D  plan-2  C3   0.020
 L1D  plan-2  H7   0.020
 L1D  plan-2  HB   0.020
 L1D  plan-2  H6   0.020
 L1D  plan-2  H4   0.020
 L1D  plan-3  N1   0.020
 L1D  plan-3  C26  0.020
 L1D  plan-3  C27  0.020
 L1D  plan-3  C28  0.020
 L1D  plan-3  C29  0.020
 L1D  plan-3  C30  0.020
 L1D  plan-3  C31  0.020
 L1D  plan-3  N4   0.020
 L1D  plan-3  F1   0.020
 L1D  plan-3  H31  0.020
 L1D  plan-3  H28  0.020
 L1D  plan-3  H30  0.020
 L1D  plan-4  C29  0.020
 L1D  plan-4  N4   0.020
 L1D  plan-4  C24  0.020
 L1D  plan-4  C23  0.020
 L1D  plan-4  C19  0.020
 L1D  plan-4  C21  0.020
 L1D  plan-4  C20  0.020
 L1D  plan-4  O4   0.020
 L1D  plan-4  H24  0.020
 L1D  plan-4  H23  0.020
 L1D  plan-4  H19  0.020
 L1D  plan-4  H21  0.020
 L1D  plan-5  C11  0.020
 L1D  plan-5  N2   0.020
 L1D  plan-5  C12  0.020
 L1D  plan-5  O2   0.020
 L1D  plan-5  N3   0.020
 L1D  plan-5  C2   0.020
 L1D  plan-5  C10  0.020
 L1D  plan-5  HA   0.020
 L1D  plan-6  C10  0.020
 L1D  plan-6  C1   0.020
 L1D  plan-6  O1   0.020
 L1D  plan-6  N1   0.020
 L1D  plan-6  C26  0.020
 L1D  plan-6  H1   0.020

