# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:38:52 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 J8H  J8H  '(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid'  ligand  66  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J8H
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
 J8H  C1    C  CH3   0  -0.441  -2.4333   0.8493  -3.1224
 J8H  O2    O  O2    0  -0.463  -3.1392   1.4237  -2.0380
 J8H  C3    C  CR6   0   0.411  -2.9789   0.8794  -0.8242
 J8H  C4    C  CR16  0  -0.448  -2.2017  -0.2158  -0.5191
 J8H  C5    C  CR6   0   0.170  -2.0614  -0.7026   0.8022
 J8H  C6    C  CR16  0  -0.383  -2.6959  -0.0824   1.8528
 J8H  C7    C  CR56  0   0.129  -3.4999   1.0255   1.5560
 J8H  N8    N  N     0  -0.337  -4.2372   1.8352   2.3682
 J8H  N9    N  N     0  -0.067  -4.7998   2.7282   1.6438
 J8H  N10   N  NR5   0  -0.373  -4.4700   2.5589   0.3717
 J8H  C11   C  CH3   0  -0.525  -4.9965   3.4434  -0.6435
 J8H  C12   C  CR56  0   0.326  -3.6456   1.4889   0.2515
 J8H  C13   C  CH1   0  -0.401  -1.2745  -1.9744   1.0702
 J8H  C14   C  CH2   0  -0.585  -2.2561  -3.1516   1.1039
 J8H  C15   C  C     0   0.553  -1.5895  -4.4586   1.4401
 J8H  O16   O  OH1   0  -0.592  -2.2277  -5.4971   0.9130
 J8H  O17   O  O     0  -0.437  -0.6092  -4.5671   2.1331
 J8H  C18   C  CR6   0   0.149  -0.1364  -2.1996   0.1018
 J8H  C19   C  CR16  0  -0.313  -0.3000  -2.8832  -1.0992
 J8H  C20   C  CR16  0  -0.272   0.7759  -3.0799  -1.9476
 J8H  C21   C  CR6   0   0.050   2.0517  -2.6097  -1.6428
 J8H  C22   C  CH3   0  -0.757   3.1601  -2.8771  -2.6228
 J8H  C23   C  CR6   0   0.104   2.2235  -1.9094  -0.4413
 J8H  C24   C  CH2   0  -0.440   3.5643  -1.3837   0.0140
 J8H  N25   N  N     0  -0.562   3.8530   0.0177  -0.3030
 J8H  C26   C  CH2   0  -0.346   4.0706   0.3933  -1.6952
 J8H  C27   C  CH2   0  -0.203   2.8274   0.8620  -2.4286
 J8H  O29   O  O2    0  -0.487   2.4010   2.1560  -2.0030
 J8H  C30   C  CR6   0   0.417   1.5064   2.2382  -0.9918
 J8H  C31   C  CR16  0  -0.337   0.2931   2.8655  -1.2391
 J8H  C32   C  CR16  0  -0.233  -0.6344   3.0192  -0.2204
 J8H  C33   C  CR16  0  -0.236  -0.3805   2.5153   1.0463
 J8H  C34   C  CR16  0  -0.241   0.8272   1.8902   1.3055
 J8H  C35   C  CR6   0  -0.273   1.7721   1.7622   0.2950
 J8H  S36   S  S     0   1.385   3.4060   1.2172   0.7229
 J8H  O37   O  OS    0  -0.645   3.3516   0.6581   2.0648
 J8H  O38   O  OS    0  -0.649   4.2864   2.3449   0.4642
 J8H  C39   C  CR16  0  -0.331   1.1304  -1.7204   0.4021
 J8H  H1B   H  HCH3  0   0.267  -2.6866   1.4365  -4.0007
 J8H  H1    H  HCH3  0   0.229  -1.3523   0.8921  -2.9649
 J8H  H1A   H  HCH3  0   0.235  -2.7287  -0.1889  -3.2921
 J8H  H4    H  HCR6  0   0.278  -1.6556  -0.7136  -1.3075
 J8H  H6    H  HCR6  0   0.259  -2.5872  -0.4348   2.8707
 J8H  H11   H  HCH3  0   0.268  -5.5821   2.8852  -1.3697
 J8H  H11A  H  HCH3  0   0.275  -5.6350   4.1695  -0.1504
 J8H  H11B  H  HCH3  0   0.263  -4.1922   3.9661  -1.1549
 J8H  H13   H  HCH1  0   0.274  -0.8390  -1.8823   2.0685
 J8H  H14A  H  HCH2  0   0.311  -3.0041  -2.9692   1.8825
 J8H  H14   H  HCH2  0   0.278  -2.8182  -3.2323   0.1723
 J8H  H2    H  HOH1  0   0.479  -1.8005  -6.3227   1.1877
 J8H  H19   H  HCR6  0   0.259  -1.2654  -3.2803  -1.3886
 J8H  H20   H  HCR6  0   0.249   0.6240  -3.6305  -2.8687
 J8H  H22   H  HCH3  0   0.249   3.2554  -2.0670  -3.3498
 J8H  H22A  H  HCH3  0   0.250   4.1333  -3.0056  -2.1525
 J8H  H22B  H  HCH3  0   0.262   2.9551  -3.7827  -3.1924
 J8H  H24   H  HCH2  0   0.296   3.6569  -1.5099   1.0904
 J8H  H24A  H  HCH2  0   0.286   4.3801  -1.9602  -0.4213
 J8H  H26   H  HCH2  0   0.289   4.8487   1.1545  -1.7582
 J8H  H26A  H  HCH2  0   0.281   4.4689  -0.4840  -2.2032
 J8H  H60   H  HCH2  0   0.268   3.0627   0.9590  -3.4886
 J8H  H27   H  HCH2  0   0.240   2.0113   0.1400  -2.3262
 J8H  H31   H  HCR6  0   0.277   0.0894   3.2447  -2.2324
 J8H  H32   H  HCR6  0   0.269  -1.5643   3.5328  -0.4259
 J8H  H33   H  HCR6  0   0.267  -1.1090   2.6207   1.8378
 J8H  H34   H  HCR6  0   0.283   1.0403   1.5195   2.2985
 J8H  H39   H  HCR6  0   0.241   1.2793  -1.2064   1.3456

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
 J8H  C1   O2    single    1.416  0.020  1.416
 J8H  O17  C15   double    1.205  0.020  1.205
 J8H  O2   C3    single    1.340  0.020  1.340
 J8H  C11  N10   single    1.446  0.020  1.446
 J8H  O16  C15   single    1.328  0.020  1.328
 J8H  C15  C14   single    1.505  0.020  1.505
 J8H  C3   C4    aromatic  1.377  0.020  1.377
 J8H  C3   C12   aromatic  1.405  0.020  1.405
 J8H  N10  C12   aromatic  1.356  0.020  1.356
 J8H  N10  N9    aromatic  1.325  0.020  1.325
 J8H  C4   C5    aromatic  1.415  0.020  1.415
 J8H  C12  C7    aromatic  1.392  0.020  1.392
 J8H  N9   N8    aromatic  1.280  0.020  1.280
 J8H  C14  C13   single    1.533  0.020  1.533
 J8H  C7   N8    aromatic  1.363  0.020  1.363
 J8H  C7   C6    aromatic  1.401  0.020  1.401
 J8H  C5   C6    aromatic  1.375  0.020  1.375
 J8H  C5   C13   single    1.519  0.020  1.519
 J8H  C13  C18   single    1.511  0.020  1.511
 J8H  C18  C39   aromatic  1.387  0.020  1.387
 J8H  C18  C19   aromatic  1.392  0.020  1.392
 J8H  C39  C23   aromatic  1.394  0.020  1.394
 J8H  C19  C20   aromatic  1.384  0.020  1.384
 J8H  C27  O29   single    1.427  0.020  1.427
 J8H  C27  C26   single    1.518  0.020  1.518
 J8H  C23  C24   single    1.511  0.020  1.511
 J8H  C23  C21   aromatic  1.401  0.020  1.401
 J8H  C31  C32   aromatic  1.386  0.020  1.386
 J8H  C31  C30   aromatic  1.388  0.020  1.388
 J8H  O29  C30   single    1.353  0.020  1.353
 J8H  C20  C21   aromatic  1.393  0.020  1.393
 J8H  C26  N25   single    1.458  0.020  1.458
 J8H  C32  C33   aromatic  1.387  0.020  1.387
 J8H  C24  N25   single    1.466  0.020  1.466
 J8H  C30  C35   aromatic  1.397  0.020  1.397
 J8H  C21  C22   single    1.503  0.020  1.503
 J8H  N25  S36   single    1.640  0.020  1.640
 J8H  C33  C34   aromatic  1.384  0.020  1.384
 J8H  C35  C34   aromatic  1.389  0.020  1.389
 J8H  C35  S36   single    1.775  0.020  1.775
 J8H  S36  O37   double    1.455  0.020  1.455
 J8H  S36  O38   double    1.454  0.020  1.454
 J8H  C1   H1B   single    0.970  0.020  1.090
 J8H  C1   H1    single    0.970  0.020  1.090
 J8H  C1   H1A   single    0.970  0.020  1.090
 J8H  C4   H4    single    0.930  0.020  1.080
 J8H  C6   H6    single    0.930  0.020  1.080
 J8H  C11  H11   single    0.970  0.020  1.090
 J8H  C11  H11A  single    0.970  0.020  1.090
 J8H  C11  H11B  single    0.970  0.020  1.090
 J8H  C13  H13   single    0.970  0.020  1.090
 J8H  C14  H14A  single    0.970  0.020  1.090
 J8H  C14  H14   single    0.970  0.020  1.090
 J8H  O16  H2    single    0.850  0.020  0.980
 J8H  C19  H19   single    0.930  0.020  1.080
 J8H  C20  H20   single    0.930  0.020  1.080
 J8H  C22  H22   single    0.970  0.020  1.090
 J8H  C22  H22A  single    0.970  0.020  1.090
 J8H  C22  H22B  single    0.970  0.020  1.090
 J8H  C24  H24   single    0.970  0.020  1.090
 J8H  C24  H24A  single    0.970  0.020  1.090
 J8H  C26  H26   single    0.970  0.020  1.090
 J8H  C26  H26A  single    0.970  0.020  1.090
 J8H  C27  H60   single    0.970  0.020  1.090
 J8H  C27  H27   single    0.970  0.020  1.090
 J8H  C31  H31   single    0.930  0.020  1.080
 J8H  C32  H32   single    0.930  0.020  1.080
 J8H  C33  H33   single    0.930  0.020  1.080
 J8H  C34  H34   single    0.930  0.020  1.080
 J8H  C39  H39   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
 J8H  H1A   C1   H1    109.08  3.000
 J8H  H1A   C1   H1B   108.96  3.000
 J8H  H1    C1   H1B   109.02  3.000
 J8H  H1A   C1   O2    111.70  3.000
 J8H  H1    C1   O2    111.52  3.000
 J8H  H1B   C1   O2    106.48  3.000
 J8H  C3    O2   C1    118.00  3.000
 J8H  C12   C3   C4    116.32  3.000
 J8H  C12   C3   O2    117.43  3.000
 J8H  C4    C3   O2    126.25  3.000
 J8H  H4    C4   C5    118.21  3.000
 J8H  H4    C4   C3    119.34  3.000
 J8H  C5    C4   C3    122.44  3.000
 J8H  C13   C5   C6    118.80  3.000
 J8H  C13   C5   C4    120.27  3.000
 J8H  C6    C5   C4    120.82  3.000
 J8H  H6    C6   C7    120.95  3.000
 J8H  H6    C6   C5    121.67  3.000
 J8H  C7    C6   C5    117.37  3.000
 J8H  C12   C7   N8    107.69  3.000
 J8H  N8    C7   C6    130.84  3.000
 J8H  C12   C7   C6    121.47  3.000
 J8H  N9    N8   C7    108.35  3.000
 J8H  N10   N9   N8    110.16  3.000
 J8H  C12   N10  C11   129.93  3.000
 J8H  C12   N10  N9    109.71  3.000
 J8H  C11   N10  N9    120.35  3.000
 J8H  H11B  C11  H11A  109.11  3.000
 J8H  H11B  C11  H11   109.34  3.000
 J8H  H11A  C11  H11   109.27  3.000
 J8H  H11B  C11  N10   110.80  3.000
 J8H  H11A  C11  N10   107.73  3.000
 J8H  H11   C11  N10   110.55  3.000
 J8H  N10   C12  C7    104.08  3.000
 J8H  C7    C12  C3    121.56  3.000
 J8H  N10   C12  C3    134.34  3.000
 J8H  H13   C13  C18   107.32  3.000
 J8H  H13   C13  C14   107.45  3.000
 J8H  C18   C13  C14   112.45  3.000
 J8H  H13   C13  C5    107.27  3.000
 J8H  C18   C13  C5    113.68  3.000
 J8H  C14   C13  C5    108.36  3.000
 J8H  H14   C14  H14A  105.52  3.000
 J8H  H14   C14  C15   110.77  3.000
 J8H  H14A  C14  C15   106.77  3.000
 J8H  H14   C14  C13   111.59  3.000
 J8H  H14A  C14  C13   108.97  3.000
 J8H  C15   C14  C13   112.83  3.000
 J8H  O17   C15  O16   123.27  3.000
 J8H  O16   C15  C14   112.18  3.000
 J8H  O17   C15  C14   124.52  3.000
 J8H  H2    O16  C15   109.99  3.000
 J8H  C39   C18  C19   117.63  3.000
 J8H  C19   C18  C13   122.53  3.000
 J8H  C39   C18  C13   119.84  3.000
 J8H  H19   C19  C20   118.48  3.000
 J8H  H19   C19  C18   121.02  3.000
 J8H  C20   C19  C18   120.49  3.000
 J8H  H20   C20  C21   119.06  3.000
 J8H  H20   C20  C19   118.96  3.000
 J8H  C21   C20  C19   121.98  3.000
 J8H  C23   C21  C22   123.87  3.000
 J8H  C22   C21  C20   118.19  3.000
 J8H  C23   C21  C20   117.93  3.000
 J8H  H22B  C22  H22A  107.22  3.000
 J8H  H22B  C22  H22   106.55  3.000
 J8H  H22A  C22  H22   107.28  3.000
 J8H  H22B  C22  C21   110.49  3.000
 J8H  H22A  C22  C21   113.49  3.000
 J8H  H22   C22  C21   111.48  3.000
 J8H  C39   C23  C24   117.82  3.000
 J8H  C24   C23  C21   122.77  3.000
 J8H  C39   C23  C21   119.38  3.000
 J8H  H24A  C24  H24   105.68  3.000
 J8H  H24A  C24  N25   105.79  3.000
 J8H  H24   C24  N25   107.95  3.000
 J8H  H24A  C24  C23   111.10  3.000
 J8H  H24   C24  C23   109.48  3.000
 J8H  N25   C24  C23   116.26  3.000
 J8H  S36   N25  C26   116.70  3.000
 J8H  S36   N25  C24   120.68  3.000
 J8H  C26   N25  C24   118.82  3.000
 J8H  H26A  C26  H26   105.93  3.000
 J8H  H26A  C26  C27   108.84  3.000
 J8H  H26   C26  C27   109.94  3.000
 J8H  H26A  C26  N25   107.00  3.000
 J8H  H26   C26  N25   109.96  3.000
 J8H  C27   C26  N25   114.75  3.000
 J8H  H27   C27  H60   108.10  3.000
 J8H  H27   C27  O29   110.34  3.000
 J8H  H60   C27  O29   105.88  3.000
 J8H  H27   C27  C26   111.22  3.000
 J8H  H60   C27  C26   108.69  3.000
 J8H  O29   C27  C26   112.37  3.000
 J8H  C30   O29  C27   118.39  3.000
 J8H  C35   C30  C31   118.96  3.000
 J8H  C35   C30  O29   122.81  3.000
 J8H  C31   C30  O29   118.19  3.000
 J8H  H31   C31  C32   120.63  3.000
 J8H  H31   C31  C30   119.09  3.000
 J8H  C32   C31  C30   120.27  3.000
 J8H  H32   C32  C33   120.22  3.000
 J8H  H32   C32  C31   119.21  3.000
 J8H  C33   C32  C31   120.56  3.000
 J8H  H33   C33  C34   119.67  3.000
 J8H  H33   C33  C32   120.67  3.000
 J8H  C34   C33  C32   119.66  3.000
 J8H  H34   C34  C35   120.16  3.000
 J8H  H34   C34  C33   119.91  3.000
 J8H  C35   C34  C33   119.92  3.000
 J8H  S36   C35  C34   118.62  3.000
 J8H  S36   C35  C30   120.11  3.000
 J8H  C34   C35  C30   120.60  3.000
 J8H  O38   S36  O37   119.01  3.000
 J8H  O38   S36  C35   106.05  3.000
 J8H  O37   S36  C35   107.82  3.000
 J8H  O38   S36  N25   106.91  3.000
 J8H  O37   S36  N25   107.82  3.000
 J8H  C35   S36  N25   108.94  3.000
 J8H  H39   C39  C23   118.88  3.000
 J8H  H39   C39  C18   118.51  3.000
 J8H  C23   C39  C18   122.58  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
 J8H  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 J8H  CONST_02  N9   N10  C12  C3    180.00   0.0  0
 J8H  CONST_03  N8   C7   C12  C3    180.00   0.0  0
 J8H  CONST_04  C6   C7   C12  C3      0.00   0.0  0
 J8H  CONST_05  N10  C12  C3   C4    180.00   0.0  0
 J8H  CONST_06  C7   C12  C3   C4      0.00   0.0  0
 J8H  CONST_07  C7   C6   C5   C4      0.00   0.0  0
 J8H  CONST_08  C12  C3   C4   C5      0.00   0.0  0
 J8H  CONST_09  C12  C7   C6   C5      0.00   0.0  0
 J8H  CONST_10  N8   C7   C6   C5    180.00   0.0  0
 J8H  CONST_11  N10  C12  C7   C6    180.00   0.0  0
 J8H  CONST_12  N9   N8   C7   C6    180.00   0.0  0
 J8H  CONST_13  N9   N10  C12  C7      0.00   0.0  0
 J8H  CONST_14  N10  N9   N8   C7      0.00   0.0  0
 J8H  CONST_15  C12  N10  N9   N8      0.00   0.0  0
 J8H  CONST_16  N10  C12  C7   N8      0.00   0.0  0
 J8H  CONST_17  C12  C7   N8   N9      0.00   0.0  0
 J8H  CONST_18  C21  C23  C39  C18     0.00   0.0  0
 J8H  CONST_19  C21  C20  C19  C18     0.00   0.0  0
 J8H  CONST_20  C23  C39  C18  C19     0.00   0.0  0
 J8H  CONST_21  C23  C21  C20  C19     0.00   0.0  0
 J8H  CONST_22  C39  C18  C19  C20     0.00   0.0  0
 J8H  CONST_23  C39  C23  C21  C20     0.00   0.0  0
 J8H  CONST_24  C33  C32  C31  C30     0.00   0.0  0
 J8H  CONST_25  C34  C33  C32  C31     0.00   0.0  0
 J8H  CONST_26  C35  C34  C33  C32     0.00   0.0  0
 J8H  CONST_27  C5   C4   C3   O2    180.00   0.0  0
 J8H  CONST_28  N10  C12  C3   O2      0.00   0.0  0
 J8H  CONST_29  C7   C12  C3   O2    180.00   0.0  0
 J8H  CONST_30  C13  C5   C4   C3    180.00   0.0  0
 J8H  CONST_31  C11  N10  C12  C3      0.00   0.0  0
 J8H  CONST_32  C11  N10  C12  C7    180.00   0.0  0
 J8H  CONST_33  C13  C5   C6   C7    180.00   0.0  0
 J8H  CONST_34  C11  N10  N9   N8    180.00   0.0  0
 J8H  CONST_35  C23  C39  C18  C13   180.00   0.0  0
 J8H  CONST_36  C20  C19  C18  C13   180.00   0.0  0
 J8H  CONST_37  C24  C23  C39  C18   180.00   0.0  0
 J8H  CONST_38  C22  C21  C20  C19   180.00   0.0  0
 J8H  CONST_39  C24  C23  C21  C20   180.00   0.0  0
 J8H  CONST_40  C39  C23  C21  C22   180.00   0.0  0
 J8H  CONST_41  H6   C6   C5   C4    180.00   0.0  0
 J8H  CONST_42  H4   C4   C5   C6    180.00   0.0  0
 J8H  CONST_43  H20  C20  C19  C18   180.00   0.0  0
 J8H  CONST_44  H39  C39  C18  C19   180.00   0.0  0
 J8H  CONST_45  H19  C19  C20  C21   180.00   0.0  0
 J8H  CONST_46  H32  C32  C31  C30   180.00   0.0  0
 J8H  CONST_47  H33  C33  C32  C31   180.00   0.0  0
 J8H  CONST_48  H34  C34  C33  C32   180.00   0.0  0
 J8H  CONST_49  H31  C31  C32  C33   180.00   0.0  0
 J8H  CONST_50  H2   O16  C15  C14   180.00   0.0  0
 J8H  Var_01    N25  C24  C23  C21    95.87  30.0  2
 J8H  Var_02    C4   C3   O2   C1     -1.20  30.0  2
 J8H  Var_03    H11  C11  N10  N9   -119.30  30.0  2
 J8H  Var_04    H22  C22  C21  C20    90.80  30.0  2
 J8H  Var_05    H1B  C1   O2   C3   -179.26  30.0  3
 J8H  Var_06    O17  C15  C14  C13    29.81  30.0  1

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
 J8H  chir_01  C13  C14  C5  C18  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
 J8H  plan-1  C13  0.020
 J8H  plan-1  C18  0.020
 J8H  plan-1  C19  0.020
 J8H  plan-1  C20  0.020
 J8H  plan-1  C21  0.020
 J8H  plan-1  C22  0.020
 J8H  plan-1  C23  0.020
 J8H  plan-1  C24  0.020
 J8H  plan-1  C39  0.020
 J8H  plan-1  H19  0.020
 J8H  plan-1  H20  0.020
 J8H  plan-1  H39  0.020
 J8H  plan-2  O2   0.020
 J8H  plan-2  C3   0.020
 J8H  plan-2  C4   0.020
 J8H  plan-2  C5   0.020
 J8H  plan-2  C6   0.020
 J8H  plan-2  C7   0.020
 J8H  plan-2  N8   0.020
 J8H  plan-2  N9   0.020
 J8H  plan-2  N10  0.020
 J8H  plan-2  C11  0.020
 J8H  plan-2  C12  0.020
 J8H  plan-2  C13  0.020
 J8H  plan-2  H4   0.020
 J8H  plan-2  H6   0.020
 J8H  plan-3  O29  0.020
 J8H  plan-3  C30  0.020
 J8H  plan-3  C31  0.020
 J8H  plan-3  C32  0.020
 J8H  plan-3  C33  0.020
 J8H  plan-3  C34  0.020
 J8H  plan-3  C35  0.020
 J8H  plan-3  S36  0.020
 J8H  plan-3  H31  0.020
 J8H  plan-3  H32  0.020
 J8H  plan-3  H33  0.020
 J8H  plan-3  H34  0.020
 J8H  plan-4  C24  0.020
 J8H  plan-4  N25  0.020
 J8H  plan-4  C26  0.020
 J8H  plan-4  S36  0.020
 J8H  plan-5  C14  0.020
 J8H  plan-5  C15  0.020
 J8H  plan-5  O16  0.020
 J8H  plan-5  O17  0.020
 J8H  plan-5  H2   0.020

