# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:27:17 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3
#
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
 JAN  JAN  6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one  ligand  56  34  .  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_JAN
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
 JAN  C1    C   CH3   0  -0.552   2.9109  -3.0839   0.9261
 JAN  N1    N   NR5   0  -0.442   2.7860  -2.3156   2.1456
 JAN  C2    C   CR15  0   0.080   3.6583  -2.3750   3.1751
 JAN  N2    N   N     0  -0.448   3.3084  -1.6008   4.1672
 JAN  C3    C   CR15  0  -0.242   2.1470  -1.0105   3.7632
 JAN  C4    C   CR5   0   0.344   1.7927  -1.4386   2.5119
 JAN  C5    C   CT    0  -0.094   0.6380  -1.0399   1.6241
 JAN  C6    C   CR6   0   0.117  -0.2917  -0.1486   2.4542
 JAN  C7    C   CR16  0  -0.267  -1.0535  -0.7369   3.4644
 JAN  C8    C   CR16  0  -0.203  -1.9039   0.0163   4.2558
 JAN  C9    C   CR6   0  -0.053  -1.9986   1.3824   4.0346
 JAN  CL1   CL  CL    0  -0.130  -3.0589   2.3367   5.0196
 JAN  C10   C   CR16  0  -0.195  -1.2587   1.9917   3.0383
 JAN  C11   C   CR16  0  -0.302  -0.4095   1.2204   2.2536
 JAN  N3    N   NH2   0  -0.784  -0.1336  -2.2317   1.2757
 JAN  C12   C   CR6   0   0.099   1.1701  -0.2752   0.4062
 JAN  C13   C   CR16  0  -0.426   0.5093  -0.3260  -0.8025
 JAN  C14   C   CR66  0   0.033   0.9356   0.4031  -1.9187
 JAN  C15   C   CR16  0  -0.268   2.3109   0.5285   0.4867
 JAN  C16   C   CR16  0  -0.322   2.7751   1.2376  -0.5998
 JAN  C17   C   CR66  0   0.381   2.1010   1.1867  -1.8265
 JAN  N4    N   NR6   0  -0.607   2.5700   1.8795  -2.9251
 JAN  C18   C   CH3   0  -0.567   3.7589   2.7059  -2.7806
 JAN  C19   C   CR6   0   0.569   1.9676   1.8072  -4.1647
 JAN  O1    O   OC    0  -0.495   2.4247   2.3907  -5.1400
 JAN  C20   C   CR16  0  -0.521   0.7518   1.0216  -4.2370
 JAN  C21   C   CR6   0   0.253   0.2375   0.3627  -3.1796
 JAN  C22   C   CR6   0   0.011  -1.0318  -0.3828  -3.3257
 JAN  C23   C   CR16  0  -0.252  -2.1350  -0.0420  -2.5450
 JAN  C24   C   CR6   0  -0.021  -3.3246  -0.7295  -2.7135
 JAN  CL2   CL  CL    0  -0.123  -4.6916  -0.2969  -1.7412
 JAN  C25   C   CR16  0  -0.217  -3.4453  -1.7532  -3.6415
 JAN  C26   C   CR16  0  -0.247  -2.3435  -2.0836  -4.4157
 JAN  C27   C   CR16  0  -0.276  -1.1432  -1.4040  -4.2644
 JAN  H11A  H   HCH3  0   0.263   2.1982  -3.9069   0.9001
 JAN  H12   H   HCH3  0   0.264   2.7663  -2.4530   0.0516
 JAN  H13A  H   HCH3  0   0.279   3.9132  -3.5010   0.8786
 JAN  H2    H   HCR5  0   0.280   4.5329  -3.0084   3.1410
 JAN  H3    H   HCR5  0   0.254   1.6254  -0.3004   4.3861
 JAN  H7    H   HCR6  0   0.268  -0.9833  -1.8014   3.6414
 JAN  H8    H   HCR6  0   0.279  -2.4842  -0.4583   5.0355
 JAN  H10   H   HCR6  0   0.280  -1.3384   3.0559   2.8632
 JAN  H11   H   HCR6  0   0.264   0.1543   1.7185   1.4773
 JAN  HN31  H   HNH2  0   0.361  -1.0357  -1.9701   0.8960
 JAN  HN32  H   HNH2  0   0.367   0.3288  -2.7740   0.5563
 JAN  H13   H   HCR6  0   0.249  -0.3621  -0.9579  -0.9070
 JAN  H15   H   HCR6  0   0.270   2.8564   0.6032   1.4190
 JAN  H16   H   HCR6  0   0.292   3.6697   1.8295  -0.4809
 JAN  H181  H   HCH3  0   0.285   3.9453   3.2248  -3.7124
 JAN  H182  H   HCH3  0   0.261   3.6140   3.4430  -1.9926
 JAN  H183  H   HCH3  0   0.261   4.6292   2.0960  -2.5402
 JAN  H20   H   HCR6  0   0.276   0.2499   1.0126  -5.1956
 JAN  H23   H   HCR6  0   0.289  -2.0675   0.7617  -1.8233
 JAN  H25   H   HCR6  0   0.285  -4.3806  -2.2836  -3.7579
 JAN  H26   H   HCR6  0   0.275  -2.4227  -2.8814  -5.1416
 JAN  H27   H   HCR6  0   0.267  -0.2877  -1.6753  -4.8691

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
 JAN  C1   N1    single    1.447  0.020  1.447
 JAN  C1   H11A  single    0.970  0.020  1.090
 JAN  C1   H12   single    0.970  0.020  1.090
 JAN  C1   H13A  single    0.970  0.020  1.090
 JAN  N1   C2    aromatic  1.351  0.020  1.351
 JAN  N1   C4    aromatic  1.375  0.020  1.375
 JAN  C2   N2    aromatic  1.306  0.020  1.306
 JAN  C2   H2    single    0.930  0.020  1.080
 JAN  N2   C3    aromatic  1.364  0.020  1.364
 JAN  C3   C4    aromatic  1.369  0.020  1.369
 JAN  C3   H3    single    0.930  0.020  1.080
 JAN  C4   C5    single    1.510  0.020  1.510
 JAN  C5   C6    single    1.532  0.020  1.532
 JAN  C5   N3    single    1.462  0.020  1.462
 JAN  C5   C12   single    1.533  0.020  1.533
 JAN  C6   C7    aromatic  1.395  0.020  1.395
 JAN  C6   C11   aromatic  1.389  0.020  1.389
 JAN  C7   C8    aromatic  1.384  0.020  1.384
 JAN  C7   H7    single    0.930  0.020  1.080
 JAN  C8   C9    aromatic  1.387  0.020  1.387
 JAN  C8   H8    single    0.930  0.020  1.080
 JAN  C9   CL1   single    1.734  0.020  1.734
 JAN  C9   C10   aromatic  1.383  0.020  1.383
 JAN  C10  C11   aromatic  1.390  0.020  1.390
 JAN  C10  H10   single    0.930  0.020  1.080
 JAN  C11  H11   single    0.930  0.020  1.080
 JAN  N3   HN31  single    0.890  0.020  1.040
 JAN  N3   HN32  single    0.890  0.020  1.040
 JAN  C12  C13   aromatic  1.378  0.020  1.378
 JAN  C12  C15   aromatic  1.398  0.020  1.398
 JAN  C13  C14   aromatic  1.400  0.020  1.400
 JAN  C13  H13   single    0.930  0.020  1.080
 JAN  C14  C17   aromatic  1.407  0.020  1.407
 JAN  C14  C21   aromatic  1.442  0.020  1.442
 JAN  C15  C16   aromatic  1.378  0.020  1.378
 JAN  C15  H15   single    0.930  0.020  1.080
 JAN  C16  C17   aromatic  1.401  0.020  1.401
 JAN  C16  H16   single    0.930  0.020  1.080
 JAN  C17  N4    aromatic  1.381  0.020  1.381
 JAN  N4   C18   single    1.455  0.020  1.455
 JAN  N4   C19   aromatic  1.380  0.020  1.380
 JAN  C18  H181  single    0.970  0.020  1.090
 JAN  C18  H182  single    0.970  0.020  1.090
 JAN  C18  H183  single    0.970  0.020  1.090
 JAN  C19  O1    double    1.225  0.020  1.225
 JAN  C19  C20   aromatic  1.449  0.020  1.449
 JAN  C20  C21   aromatic  1.348  0.020  1.348
 JAN  C20  H20   single    0.930  0.020  1.080
 JAN  C21  C22   single    1.479  0.020  1.479
 JAN  C22  C23   aromatic  1.394  0.020  1.394
 JAN  C22  C27   aromatic  1.391  0.020  1.391
 JAN  C23  C24   aromatic  1.384  0.020  1.384
 JAN  C23  H23   single    0.930  0.020  1.080
 JAN  C24  CL2   single    1.732  0.020  1.732
 JAN  C24  C25   aromatic  1.387  0.020  1.387
 JAN  C25  C26   aromatic  1.387  0.020  1.387
 JAN  C25  H25   single    0.930  0.020  1.080
 JAN  C26  C27   aromatic  1.388  0.020  1.388
 JAN  C26  H26   single    0.930  0.020  1.080
 JAN  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
 JAN  H13A  C1   H12   108.06  3.000
 JAN  H13A  C1   H11A  108.22  3.000
 JAN  H12   C1   H11A  109.39  3.000
 JAN  H13A  C1   N1    108.68  3.000
 JAN  H12   C1   N1    110.98  3.000
 JAN  H11A  C1   N1    111.41  3.000
 JAN  C4    N1   C2    106.95  3.000
 JAN  C4    N1   C1    128.74  3.000
 JAN  C2    N1   C1    124.29  3.000
 JAN  H2    C2   N2    126.04  3.000
 JAN  H2    C2   N1    121.63  3.000
 JAN  N2    C2   N1    112.33  3.000
 JAN  C3    N2   C2    105.05  3.000
 JAN  H3    C3   C4    127.47  3.000
 JAN  H3    C3   N2    121.69  3.000
 JAN  C4    C3   N2    110.84  3.000
 JAN  C5    C4   C3    130.74  3.000
 JAN  C5    C4   N1    124.35  3.000
 JAN  C3    C4   N1    104.84  3.000
 JAN  C12   C5   N3    113.60  3.000
 JAN  C12   C5   C6    110.53  3.000
 JAN  N3    C5   C6    106.45  3.000
 JAN  C12   C5   C4    109.47  3.000
 JAN  N3    C5   C4    109.18  3.000
 JAN  C6    C5   C4    107.40  3.000
 JAN  C11   C6   C7    118.29  3.000
 JAN  C11   C6   C5    123.14  3.000
 JAN  C7    C6   C5    118.57  3.000
 JAN  H7    C7   C8    118.80  3.000
 JAN  H7    C7   C6    119.87  3.000
 JAN  C8    C7   C6    121.32  3.000
 JAN  H8    C8   C9    120.70  3.000
 JAN  H8    C8   C7    120.19  3.000
 JAN  C9    C8   C7    119.11  3.000
 JAN  C10   C9   CL1   119.61  3.000
 JAN  C10   C9   C8    120.83  3.000
 JAN  CL1   C9   C8    119.56  3.000
 JAN  H10   C10  C11   119.98  3.000
 JAN  H10   C10  C9    120.73  3.000
 JAN  C11   C10  C9    119.29  3.000
 JAN  H11   C11  C10   117.93  3.000
 JAN  H11   C11  C6    120.91  3.000
 JAN  C10   C11  C6    121.16  3.000
 JAN  HN32  N3   HN31  106.19  3.000
 JAN  HN32  N3   C5    111.40  3.000
 JAN  HN31  N3   C5    110.42  3.000
 JAN  C15   C12  C13   117.58  3.000
 JAN  C15   C12  C5    121.62  3.000
 JAN  C13   C12  C5    120.78  3.000
 JAN  H13   C13  C14   118.21  3.000
 JAN  H13   C13  C12   119.51  3.000
 JAN  C14   C13  C12   122.28  3.000
 JAN  C21   C14  C17   118.28  3.000
 JAN  C21   C14  C13   122.37  3.000
 JAN  C17   C14  C13   119.34  3.000
 JAN  H15   C15  C16   118.27  3.000
 JAN  H15   C15  C12   120.03  3.000
 JAN  C16   C15  C12   121.70  3.000
 JAN  H16   C16  C17   121.02  3.000
 JAN  H16   C16  C15   118.33  3.000
 JAN  C17   C16  C15   120.65  3.000
 JAN  N4    C17  C16   121.01  3.000
 JAN  N4    C17  C14   120.56  3.000
 JAN  C16   C17  C14   118.43  3.000
 JAN  C19   N4   C18   118.39  3.000
 JAN  C19   N4   C17   122.69  3.000
 JAN  C18   N4   C17   118.91  3.000
 JAN  H183  C18  H182  109.00  3.000
 JAN  H183  C18  H181  108.70  3.000
 JAN  H182  C18  H181  108.74  3.000
 JAN  H183  C18  N4    110.89  3.000
 JAN  H182  C18  N4    110.34  3.000
 JAN  H181  C18  N4    109.11  3.000
 JAN  C20   C19  O1    122.11  3.000
 JAN  C20   C19  N4    116.06  3.000
 JAN  O1    C19  N4    121.83  3.000
 JAN  H20   C20  C21   120.92  3.000
 JAN  H20   C20  C19   115.97  3.000
 JAN  C21   C20  C19   123.09  3.000
 JAN  C22   C21  C20   119.76  3.000
 JAN  C22   C21  C14   121.06  3.000
 JAN  C20   C21  C14   119.18  3.000
 JAN  C27   C22  C23   119.60  3.000
 JAN  C27   C22  C21   120.34  3.000
 JAN  C23   C22  C21   120.04  3.000
 JAN  H23   C23  C24   120.24  3.000
 JAN  H23   C23  C22   120.38  3.000
 JAN  C24   C23  C22   119.38  3.000
 JAN  C25   C24  CL2   119.41  3.000
 JAN  C25   C24  C23   121.52  3.000
 JAN  CL2   C24  C23   119.06  3.000
 JAN  H25   C25  C26   120.68  3.000
 JAN  H25   C25  C24   120.62  3.000
 JAN  C26   C25  C24   118.70  3.000
 JAN  H26   C26  C27   119.86  3.000
 JAN  H26   C26  C25   119.49  3.000
 JAN  C27   C26  C25   120.65  3.000
 JAN  H27   C27  C26   120.00  3.000
 JAN  H27   C27  C22   119.85  3.000
 JAN  C26   C27  C22   120.15  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
 JAN  CONST_01  C3    N2   C2   N1      0.00   0.0  0
 JAN  CONST_02  N2    C3   C4   N1      0.00   0.0  0
 JAN  CONST_03  C3    C4   N1   C2      0.00   0.0  0
 JAN  CONST_04  C4    C3   N2   C2      0.00   0.0  0
 JAN  CONST_05  C4    N1   C2   N2      0.00   0.0  0
 JAN  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 JAN  CONST_07  C9    C10  C11  C6      0.00   0.0  0
 JAN  CONST_08  C10   C11  C6   C7      0.00   0.0  0
 JAN  CONST_09  C10   C9   C8   C7      0.00   0.0  0
 JAN  CONST_10  C11   C6   C7   C8      0.00   0.0  0
 JAN  CONST_11  C11   C10  C9   C8      0.00   0.0  0
 JAN  CONST_12  C17   C14  C13  C12     0.00   0.0  0
 JAN  CONST_13  C21   C14  C13  C12   180.00   0.0  0
 JAN  CONST_14  C17   C16  C15  C12     0.00   0.0  0
 JAN  CONST_15  C16   C15  C12  C13     0.00   0.0  0
 JAN  CONST_16  C16   C17  C14  C13     0.00   0.0  0
 JAN  CONST_17  N4    C17  C14  C13   180.00   0.0  0
 JAN  CONST_18  C20   C21  C14  C13   180.00   0.0  0
 JAN  CONST_19  C22   C21  C14  C13     0.00   0.0  0
 JAN  CONST_20  C15   C12  C13  C14     0.00   0.0  0
 JAN  CONST_21  C15   C16  C17  C14     0.00   0.0  0
 JAN  CONST_22  C19   N4   C17  C14     0.00   0.0  0
 JAN  CONST_23  C19   C20  C21  C14     0.00   0.0  0
 JAN  CONST_26  N4    C17  C16  C15   180.00   0.0  0
 JAN  CONST_27  C21   C14  C17  C16   180.00   0.0  0
 JAN  CONST_28  C19   N4   C17  C16   180.00   0.0  0
 JAN  CONST_29  C20   C21  C14  C17     0.00   0.0  0
 JAN  CONST_30  C22   C21  C14  C17   180.00   0.0  0
 JAN  CONST_31  C20   C19  N4   C17     0.00   0.0  0
 JAN  CONST_32  C21   C14  C17  N4      0.00   0.0  0
 JAN  CONST_33  C21   C20  C19  N4      0.00   0.0  0
 JAN  CONST_34  C22   C21  C20  C19   180.00   0.0  0
 JAN  CONST_37  C24   C23  C22  C21   180.00   0.0  0
 JAN  CONST_38  C26   C27  C22  C21   180.00   0.0  0
 JAN  CONST_39  C25   C24  C23  C22     0.00   0.0  0
 JAN  CONST_40  C25   C26  C27  C22     0.00   0.0  0
 JAN  CONST_41  C26   C27  C22  C23     0.00   0.0  0
 JAN  CONST_42  C26   C25  C24  C23     0.00   0.0  0
 JAN  CONST_43  C27   C22  C23  C24     0.00   0.0  0
 JAN  CONST_44  C27   C26  C25  C24     0.00   0.0  0
 JAN  CONST_45  N2    C2   N1   C1    180.00   0.0  0
 JAN  CONST_46  C3    C4   N1   C1    180.00   0.0  0
 JAN  CONST_47  C5    C4   N1   C2    180.00   0.0  0
 JAN  CONST_48  C5    C4   C3   N2    180.00   0.0  0
 JAN  CONST_49  C8    C7   C6   C5    180.00   0.0  0
 JAN  CONST_50  C10   C11  C6   C5    180.00   0.0  0
 JAN  CONST_51  C14   C13  C12  C5    180.00   0.0  0
 JAN  CONST_52  C16   C15  C12  C5    180.00   0.0  0
 JAN  CONST_53  CL1   C9   C8   C7    180.00   0.0  0
 JAN  CONST_54  C11   C10  C9   CL1   180.00   0.0  0
 JAN  CONST_55  C18   N4   C17  C14   180.00   0.0  0
 JAN  CONST_56  C18   N4   C17  C16     0.00   0.0  0
 JAN  CONST_57  O1    C19  N4   C17   180.00   0.0  0
 JAN  CONST_58  C20   C19  N4   C18   180.00   0.0  0
 JAN  CONST_59  C21   C20  C19  O1    180.00   0.0  0
 JAN  CONST_60  CL2   C24  C23  C22   180.00   0.0  0
 JAN  CONST_61  C26   C25  C24  CL2   180.00   0.0  0
 JAN  CONST_62  H3    C3   C4   N1    180.00   0.0  0
 JAN  CONST_63  H2    C2   N2   C3    180.00   0.0  0
 JAN  CONST_64  H8    C8   C7   C6    180.00   0.0  0
 JAN  CONST_65  H10   C10  C11  C6    180.00   0.0  0
 JAN  CONST_66  H11   C11  C6   C7    180.00   0.0  0
 JAN  CONST_67  H7    C7   C8   C9    180.00   0.0  0
 JAN  CONST_68  H16   C16  C15  C12   180.00   0.0  0
 JAN  CONST_69  H15   C15  C12  C13   180.00   0.0  0
 JAN  CONST_70  H20   C20  C21  C14   180.00   0.0  0
 JAN  CONST_71  H13   C13  C12  C15   180.00   0.0  0
 JAN  CONST_72  H23   C23  C22  C21     0.00   0.0  0
 JAN  CONST_73  H27   C27  C22  C21     0.00   0.0  0
 JAN  CONST_74  H26   C26  C27  C22   180.00   0.0  0
 JAN  CONST_75  H25   C25  C24  C23   180.00   0.0  0
 JAN  CONST_76  O1    C19  N4   C18     0.00   0.0  0
 JAN  Var_01    H11A  C1   N1   C2    105.23  30.0  2
 JAN  Var_02    H181  C18  N4   C17  -176.22  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
 JAN  chir_01  C5  C6  C4  C12  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
 JAN  plan-1  C1   0.020
 JAN  plan-1  N1   0.020
 JAN  plan-1  C2   0.020
 JAN  plan-1  N2   0.020
 JAN  plan-1  C3   0.020
 JAN  plan-1  C4   0.020
 JAN  plan-1  C5   0.020
 JAN  plan-1  H2   0.020
 JAN  plan-1  H3   0.020
 JAN  plan-2  C5   0.020
 JAN  plan-2  C6   0.020
 JAN  plan-2  C7   0.020
 JAN  plan-2  C8   0.020
 JAN  plan-2  C9   0.020
 JAN  plan-2  CL1  0.020
 JAN  plan-2  C10  0.020
 JAN  plan-2  C11  0.020
 JAN  plan-2  H7   0.020
 JAN  plan-2  H8   0.020
 JAN  plan-2  H10  0.020
 JAN  plan-2  H11  0.020
 JAN  plan-3  C21  0.020
 JAN  plan-3  C22  0.020
 JAN  plan-3  C23  0.020
 JAN  plan-3  C24  0.020
 JAN  plan-3  CL2  0.020
 JAN  plan-3  C25  0.020
 JAN  plan-3  C26  0.020
 JAN  plan-3  C27  0.020
 JAN  plan-3  H23  0.020
 JAN  plan-3  H25  0.020
 JAN  plan-3  H26  0.020
 JAN  plan-3  H27  0.020
 JAN  plan-4  C5   0.020
 JAN  plan-4  C12  0.020
 JAN  plan-4  C13  0.020
 JAN  plan-4  C14  0.020
 JAN  plan-4  C15  0.020
 JAN  plan-4  C16  0.020
 JAN  plan-4  C17  0.020
 JAN  plan-4  N4   0.020
 JAN  plan-4  C18  0.020
 JAN  plan-4  C19  0.020
 JAN  plan-4  O1   0.020
 JAN  plan-4  C20  0.020
 JAN  plan-4  C21  0.020
 JAN  plan-4  C22  0.020
 JAN  plan-4  H13  0.020
 JAN  plan-4  H15  0.020
 JAN  plan-4  H16  0.020
 JAN  plan-4  H20  0.020

