# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 23:15:12 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)c3ccccc3)c4cccnc4)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
 X7V  X7V  N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide  ligand  65  38  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X7V
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
 X7V  C10  C  CR6   0   0.051   5.6864   0.1923  19.4976
 X7V  C11  C  CR16  0  -0.081   6.4044  -0.5239  18.5467
 X7V  C13  C  CR16  0  -0.073   5.1195   0.2544  16.8362
 X7V  C14  C  CR16  0  -0.320   4.3386   1.0080  17.6981
 X7V  C18  C  CH1   0  -0.159   8.0336   3.0415  22.5065
 X7V  C19  C  CH3   0  -0.677   7.3834   3.9953  23.5023
 X7V  C20  C  CR6   0   0.169   9.3661   2.5486  23.0239
 X7V  C21  C  CR16  0  -0.320  10.5461   3.1159  22.5569
 X7V  C22  C  CR16  0  -0.246  11.7740   2.7297  23.0796
 X7V  C23  C  CR16  0  -0.272  11.8318   1.7653  24.0766
 X7V  C24  C  CR16  0  -0.227  10.6564   1.1905  24.5428
 X7V  C25  C  CR16  0  -0.282   9.4332   1.5797  24.0192
 X7V  C29  C  CR16  0  -0.307   8.6411  -1.8777  24.2952
 X7V  C30  C  CR6   0   0.102   9.8776  -2.0477  23.6721
 X7V  C31  C  CR6   0   0.087  11.0754  -2.4095  24.4537
 X7V  C32  C  CR16  0  -0.300  12.3240  -1.8727  24.1348
 X7V  C33  C  CR16  0  -0.242  13.4493  -2.2038  24.8747
 X7V  C34  C  CR16  0  -0.266  13.3473  -3.0799  25.9478
 X7V  O01  O  O     0  -0.457   4.2651  -1.7434  21.0638
 X7V  C03  C  CR5   0   0.280   5.6680  -3.4668  21.7683
 X7V  C04  C  CR15  0  -0.326   6.7639  -4.2678  21.9000
 X7V  C05  C  CR15  0  -0.331   6.2769  -5.5750  22.1627
 X7V  C06  C  CR15  0   0.016   4.9244  -5.4700  22.1774
 X7V  O07  O  O     0  -0.395   4.5488  -4.2101  21.9341
 X7V  N08  N  NT    0  -0.573   6.4168  -1.1630  21.4265
 X7V  C09  C  CH1   0  -0.285   6.0677   0.1811  20.9551
 X7V  N12  N  N     0  -0.404   6.1320  -0.5004  17.2491
 X7V  C15  C  CR16  0  -0.184   4.6301   0.9721  19.0525
 X7V  C16  C  C     0   0.563   7.2326   1.1665  21.1538
 X7V  N17  N  NH1   0  -0.626   7.1066   1.9600  22.2222
 X7V  O26  O  O     0  -0.456   8.1518   1.2408  20.3591
 X7V  C27  C  CR6   0   0.183   7.5984  -1.4001  22.1825
 X7V  C28  C  CR16  0  -0.224   7.5156  -1.5465  23.5617
 X7V  C35  C  CR16  0  -0.240  12.1109  -3.6218  26.2740
 X7V  C36  C  CR16  0  -0.314  10.9856  -3.2894  25.5339
 X7V  C37  C  CR16  0  -0.302   9.9523  -1.8610  22.2919
 X7V  C38  C  CR16  0  -0.218   8.8268  -1.5431  21.5516
 X7V  H1   H  HCR6  0   0.260   7.2313  -1.1583  18.8471
 X7V  H2   H  HCR6  0   0.264   4.9187   0.2573  15.7706
 X7V  H3   H  HCR6  0   0.272   3.5185   1.6008  17.3168
 X7V  H4   H  HCH1  0   0.262   8.2081   3.5851  21.5739
 X7V  H5   H  HCH3  0   0.252   8.0436   4.8386  23.6969
 X7V  H6   H  HCH3  0   0.247   6.4423   4.3855  23.1123
 X7V  H7   H  HCH3  0   0.236   7.1856   3.4980  24.4536
 X7V  H8   H  HCR6  0   0.246  10.5071   3.8679  21.7771
 X7V  H9   H  HCR6  0   0.251  12.6847   3.1795  22.7049
 X7V  H10  H  HCR6  0   0.249  12.7871   1.4599  24.4843
 X7V  H11  H  HCR6  0   0.250  10.6922   0.4339  25.3153
 X7V  H12  H  HCR6  0   0.241   8.5253   1.1186  24.3873
 X7V  H13  H  HCR6  0   0.259   8.5556  -1.9834  25.3693
 X7V  H14  H  HCR6  0   0.256  12.4117  -1.1637  23.3212
 X7V  H15  H  HCR6  0   0.258  14.4065  -1.7686  24.6183
 X7V  H16  H  HCR6  0   0.258  14.2247  -3.3366  26.5272
 X7V  H17  H  HCR5  0   0.278   7.7978  -3.9791  21.8210
 X7V  H18  H  HCR5  0   0.274   6.8574  -6.4677  22.3267
 X7V  H19  H  HCR5  0   0.290   4.1371  -6.1865  22.3477
 X7V  H20  H  HCH1  0   0.295   5.2109   0.5408  21.5344
 X7V  H21  H  HCR6  0   0.270   4.0385   1.5448  19.7567
 X7V  H22  H  HNH1  0   0.411   6.3091   1.8473  22.8281
 X7V  H23  H  HCR6  0   0.271   6.5646  -1.4158  24.0629
 X7V  H24  H  HCR6  0   0.258  12.0219  -4.3105  27.1040
 X7V  H25  H  HCR6  0   0.255  10.0317  -3.7341  25.7894
 X7V  H26  H  HCR6  0   0.255  10.8943  -1.9999  21.7768
 X7V  H27  H  HCR6  0   0.269   8.9016  -1.4426  20.4776
 X7V  C02  C  C     0   0.469   5.3891  -2.0652  21.4085

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
 X7V  C13  N12  aromatic  1.329  0.020  1.329
 X7V  C13  C14  aromatic  1.386  0.020  1.386
 X7V  N12  C11  aromatic  1.326  0.020  1.326
 X7V  C14  C15  aromatic  1.386  0.020  1.386
 X7V  C11  C10  aromatic  1.390  0.020  1.390
 X7V  C15  C10  aromatic  1.386  0.020  1.386
 X7V  C10  C09  single    1.507  0.020  1.507
 X7V  O01  C02  double    1.219  0.020  1.219
 X7V  O07  C06  aromatic  1.337  0.020  1.337
 X7V  O07  C03  aromatic  1.354  0.020  1.354
 X7V  O26  C16  double    1.217  0.020  1.217
 X7V  C02  N08  single    1.368  0.020  1.368
 X7V  C02  C03  single    1.474  0.020  1.474
 X7V  C09  C16  single    1.539  0.020  1.539
 X7V  C09  N08  single    1.466  0.020  1.466
 X7V  C16  N17  single    1.337  0.020  1.337
 X7V  C06  C05  aromatic  1.357  0.020  1.357
 X7V  N08  C27  single    1.423  0.020  1.423
 X7V  C03  C04  aromatic  1.364  0.020  1.364
 X7V  C38  C37  aromatic  1.384  0.020  1.384
 X7V  C38  C27  aromatic  1.388  0.020  1.388
 X7V  C37  C30  aromatic  1.395  0.020  1.395
 X7V  N17  C18  single    1.452  0.020  1.452
 X7V  C27  C28  aromatic  1.389  0.020  1.389
 X7V  C18  C19  single    1.524  0.020  1.524
 X7V  C18  C20  single    1.512  0.020  1.512
 X7V  C21  C20  aromatic  1.390  0.020  1.390
 X7V  C21  C22  aromatic  1.389  0.020  1.389
 X7V  C05  C04  aromatic  1.420  0.020  1.420
 X7V  C20  C25  aromatic  1.391  0.020  1.391
 X7V  C22  C23  aromatic  1.388  0.020  1.388
 X7V  C30  C29  aromatic  1.395  0.020  1.395
 X7V  C30  C31  single    1.475  0.020  1.475
 X7V  C28  C29  aromatic  1.384  0.020  1.384
 X7V  C32  C31  aromatic  1.396  0.020  1.396
 X7V  C32  C33  aromatic  1.387  0.020  1.387
 X7V  C25  C24  aromatic  1.386  0.020  1.386
 X7V  C31  C36  aromatic  1.396  0.020  1.396
 X7V  C23  C24  aromatic  1.389  0.020  1.389
 X7V  C33  C34  aromatic  1.389  0.020  1.389
 X7V  C36  C35  aromatic  1.387  0.020  1.387
 X7V  C34  C35  aromatic  1.389  0.020  1.389
 X7V  C11  H1   single    0.930  0.020  1.080
 X7V  C13  H2   single    0.930  0.020  1.080
 X7V  C14  H3   single    0.930  0.020  1.080
 X7V  C18  H4   single    0.970  0.020  1.090
 X7V  C19  H5   single    0.970  0.020  1.090
 X7V  C19  H6   single    0.970  0.020  1.090
 X7V  C19  H7   single    0.970  0.020  1.090
 X7V  C21  H8   single    0.930  0.020  1.080
 X7V  C22  H9   single    0.930  0.020  1.080
 X7V  C23  H10  single    0.930  0.020  1.080
 X7V  C24  H11  single    0.930  0.020  1.080
 X7V  C25  H12  single    0.930  0.020  1.080
 X7V  C29  H13  single    0.930  0.020  1.080
 X7V  C32  H14  single    0.930  0.020  1.080
 X7V  C33  H15  single    0.930  0.020  1.080
 X7V  C34  H16  single    0.930  0.020  1.080
 X7V  C04  H17  single    0.930  0.020  1.080
 X7V  C05  H18  single    0.930  0.020  1.080
 X7V  C06  H19  single    0.930  0.020  1.080
 X7V  C09  H20  single    0.970  0.020  1.090
 X7V  C15  H21  single    0.930  0.020  1.080
 X7V  N17  H22  single    0.860  0.020  1.020
 X7V  C28  H23  single    0.930  0.020  1.080
 X7V  C35  H24  single    0.930  0.020  1.080
 X7V  C36  H25  single    0.930  0.020  1.080
 X7V  C37  H26  single    0.930  0.020  1.080
 X7V  C38  H27  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
 X7V  C15  C10  C09  120.51  3.000
 X7V  C09  C10  C11  121.81  3.000
 X7V  C15  C10  C11  117.63  3.000
 X7V  H1   C11  N12  115.97  3.000
 X7V  H1   C11  C10  120.38  3.000
 X7V  N12  C11  C10  123.64  3.000
 X7V  H2   C13  N12  116.62  3.000
 X7V  H2   C13  C14  120.35  3.000
 X7V  N12  C13  C14  123.03  3.000
 X7V  H3   C14  C15  121.22  3.000
 X7V  H3   C14  C13  120.41  3.000
 X7V  C15  C14  C13  118.37  3.000
 X7V  H4   C18  N17  107.76  3.000
 X7V  H4   C18  C20  108.25  3.000
 X7V  N17  C18  C20  112.75  3.000
 X7V  H4   C18  C19  108.31  3.000
 X7V  C20  C18  C19  110.87  3.000
 X7V  N17  C18  C19  108.76  3.000
 X7V  H7   C19  H6   108.55  3.000
 X7V  H7   C19  H5   107.88  3.000
 X7V  H6   C19  H5   108.06  3.000
 X7V  H7   C19  C18  111.19  3.000
 X7V  H6   C19  C18  111.00  3.000
 X7V  H5   C19  C18  110.05  3.000
 X7V  C25  C20  C21  118.93  3.000
 X7V  C25  C20  C18  120.97  3.000
 X7V  C21  C20  C18  120.00  3.000
 X7V  H8   C21  C22  119.69  3.000
 X7V  H8   C21  C20  119.62  3.000
 X7V  C22  C21  C20  120.69  3.000
 X7V  H9   C22  C23  120.14  3.000
 X7V  H9   C22  C21  119.85  3.000
 X7V  C23  C22  C21  120.01  3.000
 X7V  H10  C23  C24  120.23  3.000
 X7V  H10  C23  C22  120.21  3.000
 X7V  C24  C23  C22  119.55  3.000
 X7V  H11  C24  C25  119.68  3.000
 X7V  H11  C24  C23  120.07  3.000
 X7V  C25  C24  C23  120.24  3.000
 X7V  H12  C25  C24  119.47  3.000
 X7V  H12  C25  C20  119.97  3.000
 X7V  C24  C25  C20  120.57  3.000
 X7V  H13  C29  C28  119.02  3.000
 X7V  H13  C29  C30  120.08  3.000
 X7V  C28  C29  C30  120.89  3.000
 X7V  C37  C30  C31  120.91  3.000
 X7V  C31  C30  C29  120.86  3.000
 X7V  C37  C30  C29  118.24  3.000
 X7V  C36  C31  C32  118.47  3.000
 X7V  C36  C31  C30  120.82  3.000
 X7V  C32  C31  C30  120.72  3.000
 X7V  H14  C32  C33  119.44  3.000
 X7V  H14  C32  C31  119.73  3.000
 X7V  C33  C32  C31  120.80  3.000
 X7V  H15  C33  C34  120.10  3.000
 X7V  H15  C33  C32  119.68  3.000
 X7V  C34  C33  C32  120.21  3.000
 X7V  H16  C34  C35  120.23  3.000
 X7V  H16  C34  C33  120.24  3.000
 X7V  C35  C34  C33  119.53  3.000
 X7V  O07  C03  C04  109.28  3.000
 X7V  C04  C03  C02  137.24  3.000
 X7V  O07  C03  C02  113.30  3.000
 X7V  H17  C04  C05  126.17  3.000
 X7V  H17  C04  C03  127.40  3.000
 X7V  C05  C04  C03  106.44  3.000
 X7V  H18  C05  C06  126.84  3.000
 X7V  H18  C05  C04  127.32  3.000
 X7V  C06  C05  C04  105.83  3.000
 X7V  H19  C06  O07  116.74  3.000
 X7V  H19  C06  C05  132.72  3.000
 X7V  O07  C06  C05  110.55  3.000
 X7V  C06  O07  C03  107.90  3.000
 X7V  C27  N08  C09  121.42  3.000
 X7V  C27  N08  C02  121.41  3.000
 X7V  C09  N08  C02  114.93  3.000
 X7V  H20  C09  C16  108.28  3.000
 X7V  H20  C09  N08  108.50  3.000
 X7V  C16  C09  N08  111.42  3.000
 X7V  H20  C09  C10  108.14  3.000
 X7V  N08  C09  C10  112.21  3.000
 X7V  C16  C09  C10  108.16  3.000
 X7V  C13  N12  C11  118.08  3.000
 X7V  H21  C15  C14  120.44  3.000
 X7V  H21  C15  C10  120.31  3.000
 X7V  C14  C15  C10  119.25  3.000
 X7V  O26  C16  N17  123.82  3.000
 X7V  N17  C16  C09  114.33  3.000
 X7V  O26  C16  C09  121.77  3.000
 X7V  H22  N17  C16  119.25  3.000
 X7V  H22  N17  C18  118.07  3.000
 X7V  C16  N17  C18  122.57  3.000
 X7V  C38  C27  C28  119.54  3.000
 X7V  C28  C27  N08  119.71  3.000
 X7V  C38  C27  N08  120.70  3.000
 X7V  H23  C28  C27  119.94  3.000
 X7V  H23  C28  C29  119.86  3.000
 X7V  C27  C28  C29  120.20  3.000
 X7V  H24  C35  C36  119.67  3.000
 X7V  H24  C35  C34  120.11  3.000
 X7V  C36  C35  C34  120.22  3.000
 X7V  H25  C36  C35  119.35  3.000
 X7V  H25  C36  C31  119.86  3.000
 X7V  C35  C36  C31  120.77  3.000
 X7V  H26  C37  C38  118.85  3.000
 X7V  H26  C37  C30  120.02  3.000
 X7V  C38  C37  C30  121.09  3.000
 X7V  H27  C38  C37  119.75  3.000
 X7V  H27  C38  C27  120.20  3.000
 X7V  C37  C38  C27  120.00  3.000
 X7V  N08  C02  C03  118.82  3.000
 X7V  C03  C02  O01  119.65  3.000
 X7V  N08  C02  O01  121.50  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
 X7V  CONST_01  C13  N12  C11  C10    0.00   0.0  0
 X7V  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 X7V  CONST_03  C14  C13  N12  C11    0.00   0.0  0
 X7V  CONST_04  C14  C15  C10  C11    0.00   0.0  0
 X7V  CONST_05  C23  C22  C21  C20    0.00   0.0  0
 X7V  CONST_06  C23  C24  C25  C20    0.00   0.0  0
 X7V  CONST_07  C24  C25  C20  C21    0.00   0.0  0
 X7V  CONST_08  C24  C23  C22  C21    0.00   0.0  0
 X7V  CONST_09  C25  C20  C21  C22    0.00   0.0  0
 X7V  CONST_10  C25  C24  C23  C22    0.00   0.0  0
 X7V  CONST_11  C38  C37  C30  C29    0.00   0.0  0
 X7V  CONST_14  C38  C27  C28  C29    0.00   0.0  0
 X7V  CONST_15  C27  C38  C37  C30    0.00   0.0  0
 X7V  CONST_16  C27  C28  C29  C30    0.00   0.0  0
 X7V  CONST_17  C33  C32  C31  C30  180.00   0.0  0
 X7V  CONST_18  C35  C36  C31  C30  180.00   0.0  0
 X7V  CONST_19  C38  C37  C30  C31  180.00   0.0  0
 X7V  CONST_20  C28  C29  C30  C31  180.00   0.0  0
 X7V  CONST_21  C34  C33  C32  C31    0.00   0.0  0
 X7V  CONST_22  C34  C35  C36  C31    0.00   0.0  0
 X7V  CONST_24  C35  C36  C31  C32    0.00   0.0  0
 X7V  CONST_25  C35  C34  C33  C32    0.00   0.0  0
 X7V  CONST_26  C36  C31  C32  C33    0.00   0.0  0
 X7V  CONST_27  C36  C35  C34  C33    0.00   0.0  0
 X7V  CONST_28  C05  C06  O07  C03    0.00   0.0  0
 X7V  CONST_29  C06  C05  C04  C03    0.00   0.0  0
 X7V  CONST_30  C06  O07  C03  C04    0.00   0.0  0
 X7V  CONST_31  O07  C06  C05  C04    0.00   0.0  0
 X7V  CONST_32  O07  C03  C04  C05    0.00   0.0  0
 X7V  CONST_33  C15  C14  C13  N12    0.00   0.0  0
 X7V  CONST_34  C15  C10  C11  N12    0.00   0.0  0
 X7V  CONST_35  C37  C38  C27  C28    0.00   0.0  0
 X7V  CONST_36  C37  C30  C29  C28    0.00   0.0  0
 X7V  CONST_38  C09  C10  C15  C14  180.00   0.0  0
 X7V  CONST_39  C22  C21  C20  C18  180.00   0.0  0
 X7V  CONST_40  C24  C25  C20  C18  180.00   0.0  0
 X7V  CONST_41  N08  C27  C28  C29  180.00   0.0  0
 X7V  CONST_42  C06  O07  C03  C02  180.00   0.0  0
 X7V  CONST_43  C05  C04  C03  C02  180.00   0.0  0
 X7V  CONST_44  C37  C38  C27  N08  180.00   0.0  0
 X7V  CONST_45  N12  C11  C10  C09  180.00   0.0  0
 X7V  CONST_46  H3   C14  C15  C10  180.00   0.0  0
 X7V  CONST_47  H2   C13  N12  C11  180.00   0.0  0
 X7V  CONST_48  H21  C15  C10  C11  180.00   0.0  0
 X7V  CONST_49  H1   C11  N12  C13  180.00   0.0  0
 X7V  CONST_50  H9   C22  C21  C20  180.00   0.0  0
 X7V  CONST_51  H11  C24  C25  C20  180.00   0.0  0
 X7V  CONST_52  H12  C25  C20  C21  180.00   0.0  0
 X7V  CONST_53  H10  C23  C22  C21  180.00   0.0  0
 X7V  CONST_54  H8   C21  C22  C23  180.00   0.0  0
 X7V  CONST_55  H26  C37  C30  C29  180.00   0.0  0
 X7V  CONST_56  H27  C38  C37  C30  180.00   0.0  0
 X7V  CONST_57  H23  C28  C29  C30  180.00   0.0  0
 X7V  CONST_58  H14  C32  C31  C30    0.00   0.0  0
 X7V  CONST_59  H25  C36  C31  C30    0.00   0.0  0
 X7V  CONST_60  H13  C29  C30  C31    0.00   0.0  0
 X7V  CONST_61  H15  C33  C32  C31  180.00   0.0  0
 X7V  CONST_62  H24  C35  C36  C31  180.00   0.0  0
 X7V  CONST_63  H16  C34  C33  C32  180.00   0.0  0
 X7V  CONST_64  H19  C06  O07  C03  180.00   0.0  0
 X7V  CONST_65  H18  C05  C04  C03  180.00   0.0  0
 X7V  CONST_66  H17  C04  C05  C06  180.00   0.0  0
 X7V  CONST_73  C09  N08  C02  C03  180.00   0.0  0
 X7V  CONST_74  O26  C16  N17  C18    0.00   0.0  0
 X7V  CONST_75  C09  C16  N17  C18  180.00   0.0  0
 X7V  CONST_76  C09  N08  C02  O01    0.00   0.0  0
 X7V  CONST_77  H22  N17  C16  C09    0.00   0.0  0
 X7V  Var_01    O07  C03  C02  O01  -12.75  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
 X7V  chir_01  C18  N17  C19  C20  negativ
 X7V  chir_02  C09  N08  C16  C10  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
 X7V  plan-1  C03  0.020
 X7V  plan-1  C04  0.020
 X7V  plan-1  C05  0.020
 X7V  plan-1  C06  0.020
 X7V  plan-1  O07  0.020
 X7V  plan-1  H17  0.020
 X7V  plan-1  H18  0.020
 X7V  plan-1  H19  0.020
 X7V  plan-1  C02  0.020
 X7V  plan-2  C10  0.020
 X7V  plan-2  C11  0.020
 X7V  plan-2  C13  0.020
 X7V  plan-2  C14  0.020
 X7V  plan-2  C09  0.020
 X7V  plan-2  N12  0.020
 X7V  plan-2  C15  0.020
 X7V  plan-2  H1   0.020
 X7V  plan-2  H2   0.020
 X7V  plan-2  H3   0.020
 X7V  plan-2  H21  0.020
 X7V  plan-3  C18  0.020
 X7V  plan-3  C20  0.020
 X7V  plan-3  C21  0.020
 X7V  plan-3  C22  0.020
 X7V  plan-3  C23  0.020
 X7V  plan-3  C24  0.020
 X7V  plan-3  C25  0.020
 X7V  plan-3  H8   0.020
 X7V  plan-3  H9   0.020
 X7V  plan-3  H10  0.020
 X7V  plan-3  H11  0.020
 X7V  plan-3  H12  0.020
 X7V  plan-4  C30  0.020
 X7V  plan-4  C31  0.020
 X7V  plan-4  C32  0.020
 X7V  plan-4  C33  0.020
 X7V  plan-4  C34  0.020
 X7V  plan-4  C35  0.020
 X7V  plan-4  C36  0.020
 X7V  plan-4  H14  0.020
 X7V  plan-4  H15  0.020
 X7V  plan-4  H16  0.020
 X7V  plan-4  H24  0.020
 X7V  plan-4  H25  0.020
 X7V  plan-5  C29  0.020
 X7V  plan-5  C30  0.020
 X7V  plan-5  C31  0.020
 X7V  plan-5  N08  0.020
 X7V  plan-5  C27  0.020
 X7V  plan-5  C28  0.020
 X7V  plan-5  C37  0.020
 X7V  plan-5  C38  0.020
 X7V  plan-5  H13  0.020
 X7V  plan-5  H23  0.020
 X7V  plan-5  H26  0.020
 X7V  plan-5  H27  0.020
 X7V  plan-6  C18  0.020
 X7V  plan-6  C09  0.020
 X7V  plan-6  C16  0.020
 X7V  plan-6  N17  0.020
 X7V  plan-6  O26  0.020
 X7V  plan-6  H22  0.020
 X7V  plan-7  O01  0.020
 X7V  plan-7  C03  0.020
 X7V  plan-7  N08  0.020
 X7V  plan-7  C09  0.020
 X7V  plan-7  C27  0.020
 X7V  plan-7  C02  0.020

