# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 20:09:53 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 1-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4
#
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
 LIF  LIF  1-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea  ligand  58  39  .  2022-07-25  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_LIF
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
 LIF  F1    F  F     0  -0.311   7.2276   0.4977   2.6002
 LIF  C2    C  CT    0   1.053   7.4484  -0.8098   2.4057
 LIF  F3    F  F     0  -0.314   6.7918  -1.4541   3.3821
 LIF  F4    F  F     0  -0.302   8.7517  -1.0215   2.6088
 LIF  C5    C  CR6   0  -0.204   7.0008  -1.2547   1.0492
 LIF  C6    C  CR16  0  -0.299   5.7479  -0.8508   0.6024
 LIF  C10   C  CR16  0  -0.281   7.8093  -2.0613   0.2612
 LIF  C9    C  CR16  0  -0.402   7.3608  -2.4637  -0.9869
 LIF  C8    C  CR6   0   0.511   6.1110  -2.0707  -1.4088
 LIF  F11   F  F     0  -0.300   5.6737  -2.4649  -2.6104
 LIF  C7    C  CR6   0   0.215   5.2765  -1.2649  -0.6373
 LIF  N12   N  NH1   0  -0.783   4.0348  -0.8825  -1.1441
 LIF  C13   C  C     0   0.738   2.8721  -0.9361  -0.4132
 LIF  O14   O  O     0  -0.487   2.8448  -1.2495   0.7614
 LIF  N15   N  NH1   0  -0.790   1.7756  -0.5910  -1.1504
 LIF  C16   C  CR6   0   0.372   0.4380  -0.5833  -0.7599
 LIF  C17   C  CR16  0  -0.337  -0.4998  -0.2808  -1.7530
 LIF  C18   C  CR16  0  -0.276  -1.8508  -0.2559  -1.4714
 LIF  C19   C  CR6   0  -0.065  -2.3188  -0.5276  -0.1865
 LIF  C20   C  CR16  0  -0.313  -1.3807  -0.8197   0.7993
 LIF  C21   C  CR16  0  -0.298  -0.0196  -0.8512   0.5311
 LIF  C22   C  CR5   0   0.008  -3.7558  -0.5179   0.1139
 LIF  C23   C  CR5   0   0.376  -4.6348   0.5099  -0.0478
 LIF  C32   C  CR6   0  -0.035  -4.4863   1.8899  -0.4802
 LIF  C33   C  CR16  0  -0.275  -5.5409   2.5633  -1.1088
 LIF  C34   C  CR16  0  -0.331  -5.4033   3.8731  -1.5188
 LIF  C35   C  CR6   0   0.381  -4.2029   4.5578  -1.3119
 LIF  C36   C  CR16  0  -0.367  -3.1477   3.9024  -0.6792
 LIF  C37   C  CR16  0  -0.289  -3.2982   2.5870  -0.2687
 LIF  O38   O  O2    0  -0.466  -4.1573   5.8276  -1.7447
 LIF  C39   C  CH3   0  -0.439  -2.9644   6.5652  -1.5566
 LIF  O24   O  O     0  -0.452  -5.9049   0.1213   0.2912
 LIF  C25   C  CR56  0   0.487  -5.8451  -1.1561   0.6815
 LIF  N26   N  N     0  -0.448  -6.9135  -1.8250   1.0701
 LIF  C30   C  CR56  0  -0.116  -4.5445  -1.6171   0.6003
 LIF  C29   C  CR6   0   0.416  -4.3689  -2.9736   0.9440
 LIF  N31   N  NH2   0  -0.822  -3.1899  -3.6007   0.8918
 LIF  N28   N  N     0  -0.462  -5.4359  -3.6709   1.3537
 LIF  C27   C  CR16  0   0.041  -6.6191  -3.0748   1.3981
 LIF  H6    H  HCR6  0   0.292   5.1332  -0.1992   1.2063
 LIF  H10   H  HCR6  0   0.283   8.7863  -2.3811   0.5930
 LIF  H9    H  HCR6  0   0.296   7.9727  -3.0907  -1.6211
 LIF  H12   H  HNH1  0   0.416   3.9684  -0.7763  -2.1449
 LIF  H15   H  HNH1  0   0.418   1.9295  -0.3464  -2.1173
 LIF  H17   H  HCR6  0   0.274  -0.1652  -0.0694  -2.7616
 LIF  H18   H  HCR6  0   0.257  -2.5523  -0.0308  -2.2644
 LIF  H20   H  HCR6  0   0.265  -1.7104  -1.0182   1.8122
 LIF  H21   H  HCR6  0   0.285   0.6662  -1.0775   1.3300
 LIF  H33   H  HCR6  0   0.260  -6.4809   2.0601  -1.2942
 LIF  H34   H  HCR6  0   0.268  -6.2271   4.3774  -2.0077
 LIF  H36   H  HCR6  0   0.284  -2.2080   4.4010  -0.4845
 LIF  H37   H  HCR6  0   0.265  -2.4724   2.1103   0.2411
 LIF  H391  H  HCH3  0   0.232  -2.7149   6.6740  -0.4983
 LIF  H392  H  HCH3  0   0.231  -2.1177   6.1085  -2.0748
 LIF  H393  H  HCH3  0   0.262  -3.1427   7.5512  -1.9777
 LIF  H311  H  HNH2  0   0.404  -3.1511  -4.5915   1.0614
 LIF  H312  H  HNH2  0   0.416  -2.3832  -3.1693   0.4757
 LIF  H27   H  HCR6  0   0.259  -7.4453  -3.6894   1.7382

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
 LIF  F1   C2    single    1.340  0.020  1.340
 LIF  C2   F3    single    1.342  0.020  1.342
 LIF  C2   F4    single    1.336  0.020  1.336
 LIF  C2   C5    single    1.496  0.020  1.496
 LIF  C5   C6    aromatic  1.390  0.020  1.390
 LIF  C5   C10   aromatic  1.388  0.020  1.388
 LIF  C6   C7    aromatic  1.389  0.020  1.389
 LIF  C6   H6    single    0.930  0.020  1.080
 LIF  C10  C9    aromatic  1.386  0.020  1.386
 LIF  C10  H10   single    0.930  0.020  1.080
 LIF  C9   C8    aromatic  1.376  0.020  1.376
 LIF  C9   H9    single    0.930  0.020  1.080
 LIF  C8   F11   single    1.338  0.020  1.338
 LIF  C8   C7    aromatic  1.393  0.020  1.393
 LIF  C7   N12   single    1.395  0.020  1.395
 LIF  N12  C13   single    1.374  0.020  1.374
 LIF  N12  H12   single    0.860  0.020  1.020
 LIF  C13  O14   double    1.216  0.020  1.216
 LIF  C13  N15   single    1.366  0.020  1.366
 LIF  N15  C16   single    1.393  0.020  1.393
 LIF  N15  H15   single    0.860  0.020  1.020
 LIF  C16  C17   aromatic  1.399  0.020  1.399
 LIF  C16  C21   aromatic  1.396  0.020  1.396
 LIF  C17  C18   aromatic  1.380  0.020  1.380
 LIF  C17  H17   single    0.930  0.020  1.080
 LIF  C18  C19   aromatic  1.394  0.020  1.394
 LIF  C18  H18   single    0.930  0.020  1.080
 LIF  C19  C20   aromatic  1.392  0.020  1.392
 LIF  C19  C22   single    1.468  0.020  1.468
 LIF  C20  C21   aromatic  1.388  0.020  1.388
 LIF  C20  H20   single    0.930  0.020  1.080
 LIF  C21  H21   single    0.930  0.020  1.080
 LIF  C22  C23   aromatic  1.362  0.020  1.362
 LIF  C22  C30   aromatic  1.438  0.020  1.438
 LIF  C23  C32   single    1.454  0.020  1.454
 LIF  C23  O24   aromatic  1.371  0.020  1.371
 LIF  C32  C33   aromatic  1.400  0.020  1.400
 LIF  C32  C37   aromatic  1.394  0.020  1.394
 LIF  C33  C34   aromatic  1.379  0.020  1.379
 LIF  C33  H33   single    0.930  0.020  1.080
 LIF  C34  C35   aromatic  1.397  0.020  1.397
 LIF  C34  H34   single    0.930  0.020  1.080
 LIF  C35  C36   aromatic  1.394  0.020  1.394
 LIF  C35  O38   single    1.342  0.020  1.342
 LIF  C36  C37   aromatic  1.386  0.020  1.386
 LIF  C36  H36   single    0.930  0.020  1.080
 LIF  C37  H37   single    0.930  0.020  1.080
 LIF  O38  C39   single    1.415  0.020  1.415
 LIF  C39  H391  single    0.970  0.020  1.090
 LIF  C39  H392  single    0.970  0.020  1.090
 LIF  C39  H393  single    0.970  0.020  1.090
 LIF  O24  C25   aromatic  1.337  0.020  1.337
 LIF  C25  N26   aromatic  1.319  0.020  1.319
 LIF  C25  C30   aromatic  1.382  0.020  1.382
 LIF  N26  C27   aromatic  1.325  0.020  1.325
 LIF  C30  C29   aromatic  1.410  0.020  1.410
 LIF  C29  N31   single    1.336  0.020  1.336
 LIF  C29  N28   aromatic  1.339  0.020  1.339
 LIF  N31  H311  single    0.860  0.020  1.020
 LIF  N31  H312  single    0.860  0.020  1.020
 LIF  N28  C27   aromatic  1.326  0.020  1.326
 LIF  C27  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
 LIF  C5    C2   F4    112.49  3.000
 LIF  C5    C2   F3    111.76  3.000
 LIF  F4    C2   F3    106.90  3.000
 LIF  C5    C2   F1    111.86  3.000
 LIF  F4    C2   F1    107.05  3.000
 LIF  F3    C2   F1    106.40  3.000
 LIF  C10   C5   C6    120.77  3.000
 LIF  C10   C5   C2    120.89  3.000
 LIF  C6    C5   C2    118.34  3.000
 LIF  H6    C6   C7    119.05  3.000
 LIF  H6    C6   C5    120.55  3.000
 LIF  C7    C6   C5    120.39  3.000
 LIF  H10   C10  C9    118.90  3.000
 LIF  H10   C10  C5    121.65  3.000
 LIF  C9    C10  C5    119.45  3.000
 LIF  H9    C9   C8    119.96  3.000
 LIF  H9    C9   C10   120.89  3.000
 LIF  C8    C9   C10   119.14  3.000
 LIF  C7    C8   F11   118.16  3.000
 LIF  C7    C8   C9    122.64  3.000
 LIF  F11   C8   C9    119.20  3.000
 LIF  N12   C7   C8    119.38  3.000
 LIF  N12   C7   C6    123.00  3.000
 LIF  C8    C7   C6    117.60  3.000
 LIF  H12   N12  C13   118.43  3.000
 LIF  H12   N12  C7    116.62  3.000
 LIF  C13   N12  C7    123.32  3.000
 LIF  N15   C13  O14   124.66  3.000
 LIF  N15   C13  N12   112.48  3.000
 LIF  O14   C13  N12   122.86  3.000
 LIF  H15   N15  C16   114.43  3.000
 LIF  H15   N15  C13   117.13  3.000
 LIF  C16   N15  C13   128.38  3.000
 LIF  C21   C16  C17   118.58  3.000
 LIF  C21   C16  N15   124.95  3.000
 LIF  C17   C16  N15   116.47  3.000
 LIF  H17   C17  C18   119.25  3.000
 LIF  H17   C17  C16   119.73  3.000
 LIF  C18   C17  C16   121.01  3.000
 LIF  H18   C18  C19   119.88  3.000
 LIF  H18   C18  C17   119.25  3.000
 LIF  C19   C18  C17   120.87  3.000
 LIF  C22   C19  C20   121.08  3.000
 LIF  C22   C19  C18   121.06  3.000
 LIF  C20   C19  C18   117.87  3.000
 LIF  H20   C20  C21   118.36  3.000
 LIF  H20   C20  C19   119.70  3.000
 LIF  C21   C20  C19   121.94  3.000
 LIF  H21   C21  C20   119.08  3.000
 LIF  H21   C21  C16   121.18  3.000
 LIF  C20   C21  C16   119.74  3.000
 LIF  C30   C22  C23   105.25  3.000
 LIF  C30   C22  C19   126.95  3.000
 LIF  C23   C22  C19   127.76  3.000
 LIF  O24   C23  C32   115.93  3.000
 LIF  O24   C23  C22   110.77  3.000
 LIF  C32   C23  C22   133.29  3.000
 LIF  C37   C32  C33   118.01  3.000
 LIF  C37   C32  C23   121.12  3.000
 LIF  C33   C32  C23   120.87  3.000
 LIF  H33   C33  C34   118.51  3.000
 LIF  H33   C33  C32   120.49  3.000
 LIF  C34   C33  C32   120.99  3.000
 LIF  H34   C34  C35   119.50  3.000
 LIF  H34   C34  C33   120.04  3.000
 LIF  C35   C34  C33   120.46  3.000
 LIF  O38   C35  C36   124.43  3.000
 LIF  O38   C35  C34   116.42  3.000
 LIF  C36   C35  C34   119.15  3.000
 LIF  H36   C36  C37   118.59  3.000
 LIF  H36   C36  C35   121.51  3.000
 LIF  C37   C36  C35   119.89  3.000
 LIF  H37   C37  C36   118.36  3.000
 LIF  H37   C37  C32   120.14  3.000
 LIF  C36   C37  C32   121.49  3.000
 LIF  C39   O38  C35   118.61  3.000
 LIF  H393  C39  H392  108.82  3.000
 LIF  H393  C39  H391  108.80  3.000
 LIF  H392  C39  H391  108.91  3.000
 LIF  H393  C39  O38   106.44  3.000
 LIF  H392  C39  O38   111.86  3.000
 LIF  H391  C39  O38   111.91  3.000
 LIF  C25   O24  C23   107.55  3.000
 LIF  C30   C25  N26   127.61  3.000
 LIF  C30   C25  O24   110.09  3.000
 LIF  N26   C25  O24   122.29  3.000
 LIF  C27   N26  C25   111.79  3.000
 LIF  C29   C30  C25   115.06  3.000
 LIF  C29   C30  C22   138.55  3.000
 LIF  C25   C30  C22   106.32  3.000
 LIF  N28   C29  N31   118.08  3.000
 LIF  N28   C29  C30   118.44  3.000
 LIF  N31   C29  C30   123.48  3.000
 LIF  H312  N31  H311  117.49  3.000
 LIF  H312  N31  C29   121.53  3.000
 LIF  H311  N31  C29   119.31  3.000
 LIF  C27   N28  C29   119.17  3.000
 LIF  H27   C27  N28   115.83  3.000
 LIF  H27   C27  N26   116.29  3.000
 LIF  N28   C27  N26   127.88  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
 LIF  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 LIF  CONST_02  C8    C9   C10  C5     0.00   0.0  0
 LIF  CONST_03  C9    C10  C5   C6     0.00   0.0  0
 LIF  CONST_04  C9    C8   C7   C6     0.00   0.0  0
 LIF  CONST_05  C7    C6   C5   C10    0.00   0.0  0
 LIF  CONST_06  C7    C8   C9   C10    0.00   0.0  0
 LIF  CONST_07  C19   C18  C17  C16    0.00   0.0  0
 LIF  CONST_08  C19   C20  C21  C16    0.00   0.0  0
 LIF  CONST_09  C20   C21  C16  C17    0.00   0.0  0
 LIF  CONST_10  C20   C19  C18  C17    0.00   0.0  0
 LIF  CONST_11  C22   C19  C18  C17  180.00   0.0  0
 LIF  CONST_12  C21   C16  C17  C18    0.00   0.0  0
 LIF  CONST_13  C21   C20  C19  C18    0.00   0.0  0
 LIF  CONST_16  C32   C23  C22  C19    0.00   0.0  0
 LIF  CONST_17  O24   C23  C22  C19  180.00   0.0  0
 LIF  CONST_18  C25   C30  C22  C19  180.00   0.0  0
 LIF  CONST_19  C29   C30  C22  C19    0.00   0.0  0
 LIF  CONST_22  C22   C19  C20  C21  180.00   0.0  0
 LIF  CONST_25  C25   O24  C23  C22    0.00   0.0  0
 LIF  CONST_26  O24   C25  C30  C22    0.00   0.0  0
 LIF  CONST_27  N26   C25  C30  C22  180.00   0.0  0
 LIF  CONST_28  N28   C29  C30  C22  180.00   0.0  0
 LIF  CONST_29  C25   C30  C22  C23    0.00   0.0  0
 LIF  CONST_30  C29   C30  C22  C23  180.00   0.0  0
 LIF  CONST_31  C34   C33  C32  C23  180.00   0.0  0
 LIF  CONST_32  C36   C37  C32  C23  180.00   0.0  0
 LIF  CONST_33  N26   C25  O24  C23  180.00   0.0  0
 LIF  CONST_34  C30   C25  O24  C23    0.00   0.0  0
 LIF  CONST_35  C30   C22  C23  C32  180.00   0.0  0
 LIF  CONST_36  C25   O24  C23  C32  180.00   0.0  0
 LIF  CONST_37  C35   C34  C33  C32    0.00   0.0  0
 LIF  CONST_38  C35   C36  C37  C32    0.00   0.0  0
 LIF  CONST_40  C36   C37  C32  C33    0.00   0.0  0
 LIF  CONST_41  C36   C35  C34  C33    0.00   0.0  0
 LIF  CONST_42  C37   C32  C33  C34    0.00   0.0  0
 LIF  CONST_43  C37   C36  C35  C34    0.00   0.0  0
 LIF  CONST_45  C30   C22  C23  O24    0.00   0.0  0
 LIF  CONST_46  C27   N26  C25  O24  180.00   0.0  0
 LIF  CONST_47  C29   C30  C25  O24  180.00   0.0  0
 LIF  CONST_48  N28   C27  N26  C25    0.00   0.0  0
 LIF  CONST_49  N28   C29  C30  C25    0.00   0.0  0
 LIF  CONST_50  C29   C30  C25  N26    0.00   0.0  0
 LIF  CONST_51  C29   N28  C27  N26    0.00   0.0  0
 LIF  CONST_52  C27   N26  C25  C30    0.00   0.0  0
 LIF  CONST_53  C27   N28  C29  C30    0.00   0.0  0
 LIF  CONST_54  C7    C6   C5   C2   180.00   0.0  0
 LIF  CONST_55  C9    C10  C5   C2   180.00   0.0  0
 LIF  CONST_56  N12   C7   C6   C5   180.00   0.0  0
 LIF  CONST_57  F11   C8   C7   C6   180.00   0.0  0
 LIF  CONST_58  F11   C8   C9   C10  180.00   0.0  0
 LIF  CONST_59  N12   C7   C8   C9   180.00   0.0  0
 LIF  CONST_60  C18   C17  C16  N15  180.00   0.0  0
 LIF  CONST_61  C20   C21  C16  N15  180.00   0.0  0
 LIF  CONST_62  N31   C29  C30  C22    0.00   0.0  0
 LIF  CONST_63  O38   C35  C34  C33  180.00   0.0  0
 LIF  CONST_64  O38   C35  C36  C37  180.00   0.0  0
 LIF  CONST_65  N31   C29  C30  C25  180.00   0.0  0
 LIF  CONST_66  C27   N28  C29  N31  180.00   0.0  0
 LIF  CONST_67  H9    C9   C10  C5   180.00   0.0  0
 LIF  CONST_68  H10   C10  C5   C6   180.00   0.0  0
 LIF  CONST_69  H6    C6   C5   C10  180.00   0.0  0
 LIF  CONST_70  H18   C18  C17  C16  180.00   0.0  0
 LIF  CONST_71  H20   C20  C21  C16  180.00   0.0  0
 LIF  CONST_72  H21   C21  C16  C17  180.00   0.0  0
 LIF  CONST_73  H17   C17  C18  C19  180.00   0.0  0
 LIF  CONST_74  H33   C33  C32  C23    0.00   0.0  0
 LIF  CONST_75  H37   C37  C32  C23    0.00   0.0  0
 LIF  CONST_76  H34   C34  C33  C32  180.00   0.0  0
 LIF  CONST_77  H36   C36  C37  C32  180.00   0.0  0
 LIF  CONST_78  H27   C27  N26  C25  180.00   0.0  0
 LIF  CONST_81  C17   C16  N15  C13  180.00   0.0  0
 LIF  CONST_82  C21   C16  N15  C13    0.00   0.0  0
 LIF  CONST_84  H15   N15  C16  C17    0.00   0.0  0
 LIF  CONST_85  H311  N31  C29  C30  180.00   0.0  0
 LIF  CONST_86  H312  N31  C29  C30    0.00   0.0  0
 LIF  CONST_87  O14   C13  N12  C7     0.00   0.0  0
 LIF  CONST_88  C16   N15  C13  O14    0.00   0.0  0
 LIF  CONST_89  N15   C13  N12  C7   180.00   0.0  0
 LIF  CONST_90  C16   N15  C13  N12  180.00   0.0  0
 LIF  Var_01    C6    C5   C2   F1   -46.52  30.0  2
 LIF  Var_02    H391  C39  O38  C35  -61.48  30.0  3

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
 LIF  plan-1  C2    0.020
 LIF  plan-1  C5    0.020
 LIF  plan-1  C6    0.020
 LIF  plan-1  C10   0.020
 LIF  plan-1  C9    0.020
 LIF  plan-1  C8    0.020
 LIF  plan-1  F11   0.020
 LIF  plan-1  C7    0.020
 LIF  plan-1  N12   0.020
 LIF  plan-1  H6    0.020
 LIF  plan-1  H10   0.020
 LIF  plan-1  H9    0.020
 LIF  plan-2  N15   0.020
 LIF  plan-2  C16   0.020
 LIF  plan-2  C17   0.020
 LIF  plan-2  C18   0.020
 LIF  plan-2  C19   0.020
 LIF  plan-2  C20   0.020
 LIF  plan-2  C21   0.020
 LIF  plan-2  C22   0.020
 LIF  plan-2  H17   0.020
 LIF  plan-2  H18   0.020
 LIF  plan-2  H20   0.020
 LIF  plan-2  H21   0.020
 LIF  plan-3  C23   0.020
 LIF  plan-3  C32   0.020
 LIF  plan-3  C33   0.020
 LIF  plan-3  C34   0.020
 LIF  plan-3  C35   0.020
 LIF  plan-3  C36   0.020
 LIF  plan-3  C37   0.020
 LIF  plan-3  O38   0.020
 LIF  plan-3  H33   0.020
 LIF  plan-3  H34   0.020
 LIF  plan-3  H36   0.020
 LIF  plan-3  H37   0.020
 LIF  plan-4  C19   0.020
 LIF  plan-4  C22   0.020
 LIF  plan-4  C23   0.020
 LIF  plan-4  C32   0.020
 LIF  plan-4  O24   0.020
 LIF  plan-4  C25   0.020
 LIF  plan-4  N26   0.020
 LIF  plan-4  C30   0.020
 LIF  plan-4  C29   0.020
 LIF  plan-4  N31   0.020
 LIF  plan-4  N28   0.020
 LIF  plan-4  C27   0.020
 LIF  plan-4  H27   0.020
 LIF  plan-5  C7    0.020
 LIF  plan-5  N12   0.020
 LIF  plan-5  C13   0.020
 LIF  plan-5  O14   0.020
 LIF  plan-5  N15   0.020
 LIF  plan-5  C16   0.020
 LIF  plan-5  H12   0.020
 LIF  plan-5  H15   0.020
 LIF  plan-6  C29   0.020
 LIF  plan-6  N31   0.020
 LIF  plan-6  H311  0.020
 LIF  plan-6  H312  0.020

