# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 06:39:46 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CN2C=CC=C(C(=O)N[C@@H](COc3ccc4NC(=O)Nc4c3)c5ccccc5)C2=O)cc1F
#
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
 MP7  MP7  1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide  ligand  60  38  .  2021-08-14  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MP7
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
 MP7  C     C  CR6   0  -0.319  -2.1236  -2.2595  -1.4696
 MP7  F     F  F     0  -0.306  -4.0820   2.4364   2.3634
 MP7  N     N  NR6   0  -0.505  -3.0688  -0.1325  -2.0517
 MP7  O     O  O     0  -0.492  -0.8765  -0.2262  -1.5408
 MP7  C1    C  CR16  0  -0.122  -3.3533  -2.8213  -1.6887
 MP7  C2    C  CR16  0  -0.393  -4.4512  -2.0514  -2.0990
 MP7  C3    C  CR16  0   0.067  -4.2686  -0.7144  -2.2639
 MP7  C4    C  CR6   0   0.625  -1.9342  -0.8417  -1.6730
 MP7  C5    C  CH2   0  -0.401  -2.9134   1.3113  -2.2235
 MP7  C6    C  CR6   0   0.140  -2.6291   2.0192  -0.9256
 MP7  C7    C  CR16  0  -0.280  -1.5124   2.8328  -0.7946
 MP7  C8    C  CR16  0  -0.402  -1.2676   3.5196   0.3862
 MP7  C9    C  CR6   0   0.388  -2.1391   3.3758   1.4442
 MP7  C10   C  CR6   0   0.412  -3.2503   2.5588   1.3235
 MP7  C11   C  CR16  0  -0.435  -3.5046   1.8860   0.1480
 MP7  F12   F  F     0  -0.304  -1.9251   4.0212   2.5949
 MP7  C13   C  CR56  0   0.312   4.4292   2.2106  -0.7805
 MP7  C14   C  CR56  0   0.345   3.2012   2.2820  -0.1115
 MP7  C15   C  CR16  0  -0.405   2.4831   1.1514   0.2120
 MP7  C16   C  CR6   0   0.384   3.0372  -0.0832  -0.1384
 MP7  C17   C  CR16  0  -0.390   4.2633  -0.1629  -0.7962
 MP7  C18   C  CR16  0  -0.298   4.9703   0.9936  -1.1288
 MP7  N19   N  NR15  0  -0.737   4.8566   3.5131  -0.9559
 MP7  N20   N  NR15  0  -0.746   2.9413   3.6194   0.0835
 MP7  C22   C  CH2   0  -0.203   2.5307  -2.3985  -0.4389
 MP7  C23   C  CH1   0  -0.158   1.2928  -3.2590  -0.2205
 MP7  C24   C  CR6   0   0.142   1.1194  -3.6225   1.2399
 MP7  C25   C  CR16  0  -0.306   1.7357  -4.7687   1.7319
 MP7  C26   C  CR16  0  -0.243   1.6330  -5.1114   3.0733
 MP7  C27   C  CR16  0  -0.269   0.9058  -4.3077   3.9412
 MP7  C28   C  CR16  0  -0.243   0.2860  -3.1630   3.4566
 MP7  C29   C  CR16  0  -0.297   0.3947  -2.8206   2.1154
 MP7  C30   C  CR5   0   0.610   3.9560   4.3982  -0.4261
 MP7  O31   O  O     0  -0.498   4.0296   5.6133  -0.4064
 MP7  N32   N  NH1   0  -0.697   0.1593  -2.5592  -0.7707
 MP7  C33   C  C     0   0.575  -1.0169  -3.1536  -1.0084
 MP7  O34   O  O     0  -0.495  -1.2001  -4.3557  -0.8529
 MP7  H1    H  HCR6  0   0.282  -3.4766  -3.8858  -1.5375
 MP7  H2    H  HCR6  0   0.285  -5.4198  -2.4914  -2.2781
 MP7  H3    H  HCR6  0   0.324  -5.0700  -0.0576  -2.5716
 MP7  H5    H  HCH2  0   0.297  -2.1196   1.5021  -2.9443
 MP7  H5A   H  HCH2  0   0.296  -3.8409   1.6824  -2.6581
 MP7  H7    H  HCR6  0   0.267  -0.8177   2.9347  -1.6174
 MP7  H8    H  HCR6  0   0.285  -0.4052   4.1649   0.4880
 MP7  H11   H  HCR6  0   0.286  -4.3884   1.2618   0.0855
 MP7  H17   H  HCR6  0   0.279   4.6932  -1.1218  -1.0519
 MP7  H18   H  HCR6  0   0.274   5.9190   0.9232  -1.6436
 MP7  HN19  H  HNR5  0   0.419   5.7124   3.8005  -1.4020
 MP7  HN20  H  HNR5  0   0.415   2.1512   4.0069   0.5722
 MP7  H22   H  HCH2  0   0.247   2.6822  -2.2475  -1.5135
 MP7  H22A  H  HCH2  0   0.248   3.4113  -2.9112  -0.0393
 MP7  H23   H  HCH1  0   0.278   1.4599  -4.1814  -0.7851
 MP7  H25   H  HCR6  0   0.249   2.2993  -5.4050   1.0584
 MP7  H26   H  HCR6  0   0.255   2.1135  -6.0102   3.4378
 MP7  H27   H  HCR6  0   0.254   0.8181  -4.5739   4.9866
 MP7  H28   H  HCR6  0   0.254  -0.2857  -2.5325   4.1255
 MP7  H29   H  HCR6  0   0.241  -0.0982  -1.9272   1.7531
 MP7  HN32  H  HNH1  0   0.428   0.1983  -1.5512  -0.8945
 MP7  O21   O  O2    0  -0.487   2.3073  -1.1668   0.2149
 MP7  H15   H  HCR6  0   0.269   1.5234   1.2014   0.7105

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
 MP7  C    C1    double    1.370  0.020  1.370
 MP7  C    C4    single    1.445  0.020  1.445
 MP7  C    C33   single    1.496  0.020  1.496
 MP7  F    C10   single    1.337  0.020  1.337
 MP7  N    C3    single    1.350  0.020  1.350
 MP7  N    C4    single    1.391  0.020  1.391
 MP7  N    C5    single    1.462  0.020  1.462
 MP7  O    C4    double    1.231  0.020  1.231
 MP7  C1   C2    single    1.402  0.020  1.402
 MP7  C2   C3    double    1.359  0.020  1.359
 MP7  C5   C6    single    1.505  0.020  1.505
 MP7  C6   C7    aromatic  1.388  0.020  1.388
 MP7  C6   C11   aromatic  1.392  0.020  1.392
 MP7  C7   C8    aromatic  1.388  0.020  1.388
 MP7  C8   C9    aromatic  1.378  0.020  1.378
 MP7  C9   C10   aromatic  1.384  0.020  1.384
 MP7  C9   F12   single    1.337  0.020  1.337
 MP7  C10  C11   aromatic  1.378  0.020  1.378
 MP7  C13  C14   aromatic  1.400  0.020  1.400
 MP7  C13  C18   aromatic  1.377  0.020  1.377
 MP7  C13  N19   single    1.382  0.020  1.382
 MP7  C14  C15   aromatic  1.378  0.020  1.378
 MP7  C14  N20   single    1.376  0.020  1.376
 MP7  C15  C16   aromatic  1.398  0.020  1.398
 MP7  C16  C17   aromatic  1.394  0.020  1.394
 MP7  C16  O21   single    1.354  0.020  1.354
 MP7  C17  C18   aromatic  1.396  0.020  1.396
 MP7  N19  C30   single    1.369  0.020  1.369
 MP7  N20  C30   single    1.377  0.020  1.377
 MP7  O21  C22   single    1.412  0.020  1.412
 MP7  C22  C23   single    1.523  0.020  1.523
 MP7  C23  C24   single    1.515  0.020  1.515
 MP7  C23  N32   single    1.441  0.020  1.441
 MP7  C24  C25   aromatic  1.391  0.020  1.391
 MP7  C24  C29   aromatic  1.391  0.020  1.391
 MP7  C25  C26   aromatic  1.388  0.020  1.388
 MP7  C26  C27   aromatic  1.389  0.020  1.389
 MP7  C27  C28   aromatic  1.389  0.020  1.389
 MP7  C28  C29   aromatic  1.389  0.020  1.389
 MP7  C30  O31   double    1.217  0.020  1.217
 MP7  N32  C33   single    1.339  0.020  1.339
 MP7  C33  O34   double    1.226  0.020  1.226
 MP7  C1   H1    single    0.930  0.020  1.080
 MP7  C2   H2    single    0.930  0.020  1.080
 MP7  C3   H3    single    0.930  0.020  1.080
 MP7  C5   H5    single    0.970  0.020  1.090
 MP7  C5   H5A   single    0.970  0.020  1.090
 MP7  C7   H7    single    0.930  0.020  1.080
 MP7  C8   H8    single    0.930  0.020  1.080
 MP7  C11  H11   single    0.930  0.020  1.080
 MP7  C15  H15   single    0.930  0.020  1.080
 MP7  C17  H17   single    0.930  0.020  1.080
 MP7  C18  H18   single    0.930  0.020  1.080
 MP7  N19  HN19  single    0.860  0.020  1.020
 MP7  N20  HN20  single    0.860  0.020  1.020
 MP7  C22  H22   single    0.970  0.020  1.090
 MP7  C22  H22A  single    0.970  0.020  1.090
 MP7  C23  H23   single    0.970  0.020  1.090
 MP7  C25  H25   single    0.930  0.020  1.080
 MP7  C26  H26   single    0.930  0.020  1.080
 MP7  C27  H27   single    0.930  0.020  1.080
 MP7  C28  H28   single    0.930  0.020  1.080
 MP7  C29  H29   single    0.930  0.020  1.080
 MP7  N32  HN32  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
 MP7  C33   C    C4   122.21  3.000
 MP7  C33   C    C1   117.94  3.000
 MP7  C4    C    C1   119.85  3.000
 MP7  C5    N    C4   116.67  3.000
 MP7  C5    N    C3   120.10  3.000
 MP7  C4    N    C3   123.23  3.000
 MP7  H1    C1   C2   119.46  3.000
 MP7  H1    C1   C    118.91  3.000
 MP7  C2    C1   C    121.64  3.000
 MP7  H2    C2   C3   120.10  3.000
 MP7  H2    C2   C1   121.84  3.000
 MP7  C3    C2   C1   118.06  3.000
 MP7  H3    C3   C2   122.18  3.000
 MP7  H3    C3   N    116.21  3.000
 MP7  C2    C3   N    121.61  3.000
 MP7  O     C4   N    118.39  3.000
 MP7  O     C4   C    126.03  3.000
 MP7  N     C4   C    115.59  3.000
 MP7  H5A   C5   H5   107.27  3.000
 MP7  H5A   C5   C6   110.15  3.000
 MP7  H5    C5   C6   110.52  3.000
 MP7  H5A   C5   N    107.02  3.000
 MP7  H5    C5   N    109.16  3.000
 MP7  C6    C5   N    112.53  3.000
 MP7  C11   C6   C7   119.31  3.000
 MP7  C11   C6   C5   120.08  3.000
 MP7  C7    C6   C5   120.59  3.000
 MP7  H7    C7   C8   119.17  3.000
 MP7  H7    C7   C6   120.01  3.000
 MP7  C8    C7   C6   120.82  3.000
 MP7  H8    C8   C9   119.60  3.000
 MP7  H8    C8   C7   121.06  3.000
 MP7  C9    C8   C7   119.34  3.000
 MP7  F12   C9   C10  119.24  3.000
 MP7  F12   C9   C8   120.62  3.000
 MP7  C10   C9   C8   120.14  3.000
 MP7  C11   C10  C9   120.70  3.000
 MP7  C11   C10  F    120.25  3.000
 MP7  C9    C10  F    119.04  3.000
 MP7  H11   C11  C10  118.74  3.000
 MP7  H11   C11  C6   121.58  3.000
 MP7  C10   C11  C6   119.68  3.000
 MP7  N19   C13  C18  132.80  3.000
 MP7  N19   C13  C14  106.49  3.000
 MP7  C18   C13  C14  120.71  3.000
 MP7  N20   C14  C15  131.73  3.000
 MP7  N20   C14  C13  106.43  3.000
 MP7  C15   C14  C13  121.83  3.000
 MP7  H15   C15  C16  120.51  3.000
 MP7  H15   C15  C14  122.15  3.000
 MP7  C16   C15  C14  117.34  3.000
 MP7  O21   C16  C17  123.49  3.000
 MP7  O21   C16  C15  115.33  3.000
 MP7  C17   C16  C15  121.17  3.000
 MP7  H17   C17  C18  118.49  3.000
 MP7  H17   C17  C16  120.80  3.000
 MP7  C18   C17  C16  120.71  3.000
 MP7  H18   C18  C17  120.25  3.000
 MP7  H18   C18  C13  121.51  3.000
 MP7  C17   C18  C13  118.24  3.000
 MP7  HN19  N19  C30  123.09  3.000
 MP7  HN19  N19  C13  126.02  3.000
 MP7  C30   N19  C13  110.89  3.000
 MP7  HN20  N20  C30  122.71  3.000
 MP7  HN20  N20  C14  126.23  3.000
 MP7  C30   N20  C14  110.98  3.000
 MP7  H22A  C22  H22  108.15  3.000
 MP7  H22A  C22  C23  109.68  3.000
 MP7  H22   C22  C23  109.32  3.000
 MP7  H22A  C22  O21  111.52  3.000
 MP7  H22   C22  O21  110.84  3.000
 MP7  C23   C22  O21  107.32  3.000
 MP7  H23   C23  N32  109.42  3.000
 MP7  H23   C23  C24  108.21  3.000
 MP7  N32   C23  C24  113.23  3.000
 MP7  H23   C23  C22  106.15  3.000
 MP7  N32   C23  C22  108.07  3.000
 MP7  C24   C23  C22  111.52  3.000
 MP7  C29   C24  C25  118.89  3.000
 MP7  C29   C24  C23  121.88  3.000
 MP7  C25   C24  C23  119.20  3.000
 MP7  H25   C25  C26  119.59  3.000
 MP7  H25   C25  C24  119.60  3.000
 MP7  C26   C25  C24  120.81  3.000
 MP7  H26   C26  C27  120.17  3.000
 MP7  H26   C26  C25  119.83  3.000
 MP7  C27   C26  C25  119.99  3.000
 MP7  H27   C27  C28  120.23  3.000
 MP7  H27   C27  C26  120.25  3.000
 MP7  C28   C27  C26  119.51  3.000
 MP7  H28   C28  C29  119.64  3.000
 MP7  H28   C28  C27  120.01  3.000
 MP7  C29   C28  C27  120.35  3.000
 MP7  H29   C29  C28  119.41  3.000
 MP7  H29   C29  C24  120.15  3.000
 MP7  C28   C29  C24  120.44  3.000
 MP7  O31   C30  N20  127.09  3.000
 MP7  O31   C30  N19  127.70  3.000
 MP7  N20   C30  N19  105.21  3.000
 MP7  HN32  N32  C33  116.89  3.000
 MP7  HN32  N32  C23  119.86  3.000
 MP7  C33   N32  C23  122.89  3.000
 MP7  O34   C33  N32  122.95  3.000
 MP7  O34   C33  C    120.98  3.000
 MP7  N32   C33  C    116.06  3.000
 MP7  C22   O21  C16  119.48  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
 MP7  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 MP7  CONST_02  C9    C10  C11  C6      0.00   0.0  0
 MP7  CONST_03  C10   C11  C6   C7      0.00   0.0  0
 MP7  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 MP7  CONST_05  C11   C6   C7   C8      0.00   0.0  0
 MP7  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 MP7  CONST_07  C16   C15  C14  C13     0.00   0.0  0
 MP7  CONST_08  C16   C17  C18  C13     0.00   0.0  0
 MP7  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 MP7  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 MP7  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 MP7  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 MP7  CONST_13  C27   C26  C25  C24     0.00   0.0  0
 MP7  CONST_14  C27   C28  C29  C24     0.00   0.0  0
 MP7  CONST_15  C28   C29  C24  C25     0.00   0.0  0
 MP7  CONST_16  C28   C27  C26  C25     0.00   0.0  0
 MP7  CONST_17  C29   C24  C25  C26     0.00   0.0  0
 MP7  CONST_18  C29   C28  C27  C26     0.00   0.0  0
 MP7  CONST_19  C3    N    C4   C       0.00   0.0  0
 MP7  CONST_20  C30   N20  C14  C13     0.00   0.0  0
 MP7  CONST_21  N20   C30  N19  C13     0.00   0.0  0
 MP7  CONST_22  C30   N19  C13  C14     0.00   0.0  0
 MP7  CONST_23  N19   C30  N20  C14     0.00   0.0  0
 MP7  CONST_24  N20   C14  C13  N19     0.00   0.0  0
 MP7  CONST_25  C8    C9   C10  F     180.00   0.0  0
 MP7  CONST_26  C6    C11  C10  F     180.00   0.0  0
 MP7  CONST_27  C8    C7   C6   C5    180.00   0.0  0
 MP7  CONST_28  C10   C11  C6   C5    180.00   0.0  0
 MP7  CONST_29  F12   C9   C8   C7    180.00   0.0  0
 MP7  CONST_30  F12   C9   C10  C11   180.00   0.0  0
 MP7  CONST_31  O21   C16  C15  C14   180.00   0.0  0
 MP7  CONST_32  O21   C16  C17  C18   180.00   0.0  0
 MP7  CONST_33  C26   C25  C24  C23   180.00   0.0  0
 MP7  CONST_34  C28   C29  C24  C23   180.00   0.0  0
 MP7  CONST_35  C5    N    C4   C     180.00   0.0  0
 MP7  CONST_36  C3    N    C4   O     180.00   0.0  0
 MP7  CONST_37  O31   C30  N19  C13   180.00   0.0  0
 MP7  CONST_38  O31   C30  N20  C14   180.00   0.0  0
 MP7  CONST_39  H8    C8   C7   C6    180.00   0.0  0
 MP7  CONST_40  H11   C11  C6   C7    180.00   0.0  0
 MP7  CONST_41  H7    C7   C8   C9    180.00   0.0  0
 MP7  CONST_42  H15   C15  C14  C13   180.00   0.0  0
 MP7  CONST_43  H17   C17  C18  C13   180.00   0.0  0
 MP7  CONST_44  H18   C18  C13  C14   180.00   0.0  0
 MP7  CONST_45  H26   C26  C25  C24   180.00   0.0  0
 MP7  CONST_46  H28   C28  C29  C24   180.00   0.0  0
 MP7  CONST_47  H29   C29  C24  C25   180.00   0.0  0
 MP7  CONST_48  H27   C27  C26  C25   180.00   0.0  0
 MP7  CONST_49  H25   C25  C26  C27   180.00   0.0  0
 MP7  CONST_50  HN20  N20  C14  C13   180.00   0.0  0
 MP7  CONST_51  HN19  N19  C13  C14   180.00   0.0  0
 MP7  CONST_52  C5    N    C4   O       0.00   0.0  0
 MP7  CONST_53  C23   N32  C33  C     180.00   0.0  0
 MP7  CONST_54  HN32  N32  C33  C       0.00   0.0  0
 MP7  CONST_55  O34   C33  N32  C23     0.00   0.0  0
 MP7  Var_01    C7    C6   C5   N     125.20  30.0  2
 MP7  Var_02    C6    C5   N    C3    113.12  30.0  3
 MP7  Var_03    N32   C33  C    C1   -178.24  30.0  2
 MP7  Var_04    C23   C22  O21  C16  -160.10  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
 MP7  chir_01  C23  C22  C24  N32  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
 MP7  plan-1  C     0.020
 MP7  plan-1  N     0.020
 MP7  plan-1  O     0.020
 MP7  plan-1  C1    0.020
 MP7  plan-1  C2    0.020
 MP7  plan-1  C3    0.020
 MP7  plan-1  C4    0.020
 MP7  plan-1  C5    0.020
 MP7  plan-1  C33   0.020
 MP7  plan-1  H1    0.020
 MP7  plan-1  H2    0.020
 MP7  plan-1  H3    0.020
 MP7  plan-2  F     0.020
 MP7  plan-2  C5    0.020
 MP7  plan-2  C6    0.020
 MP7  plan-2  C7    0.020
 MP7  plan-2  C8    0.020
 MP7  plan-2  C9    0.020
 MP7  plan-2  C10   0.020
 MP7  plan-2  C11   0.020
 MP7  plan-2  F12   0.020
 MP7  plan-2  H7    0.020
 MP7  plan-2  H8    0.020
 MP7  plan-2  H11   0.020
 MP7  plan-3  C23   0.020
 MP7  plan-3  C24   0.020
 MP7  plan-3  C25   0.020
 MP7  plan-3  C26   0.020
 MP7  plan-3  C27   0.020
 MP7  plan-3  C28   0.020
 MP7  plan-3  C29   0.020
 MP7  plan-3  H25   0.020
 MP7  plan-3  H26   0.020
 MP7  plan-3  H27   0.020
 MP7  plan-3  H28   0.020
 MP7  plan-3  H29   0.020
 MP7  plan-4  C13   0.020
 MP7  plan-4  C14   0.020
 MP7  plan-4  C15   0.020
 MP7  plan-4  C16   0.020
 MP7  plan-4  C17   0.020
 MP7  plan-4  C18   0.020
 MP7  plan-4  N19   0.020
 MP7  plan-4  N20   0.020
 MP7  plan-4  C30   0.020
 MP7  plan-4  O31   0.020
 MP7  plan-4  H17   0.020
 MP7  plan-4  H18   0.020
 MP7  plan-4  HN19  0.020
 MP7  plan-4  HN20  0.020
 MP7  plan-4  O21   0.020
 MP7  plan-4  H15   0.020
 MP7  plan-5  C     0.020
 MP7  plan-5  C23   0.020
 MP7  plan-5  N32   0.020
 MP7  plan-5  C33   0.020
 MP7  plan-5  O34   0.020
 MP7  plan-5  HN32  0.020

