# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:17:26 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: N~2~-(azidoacetyl)-N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)NC(=N)NCCC[C@H](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2
#
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
 A1L  A1L  N~2~-(azidoacetyl)-N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithinamide  ligand  67  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A1L
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
 A1L  C9   C  CH3    0  -0.506   9.7914   0.4356   0.6940
 A1L  N6   N  NH1    0  -0.665   8.4047   0.0404   0.7208
 A1L  C8   C  C      0   0.724   7.4930   0.6222  -0.0892
 A1L  O3   O  O      0  -0.508   7.7756   1.5243  -0.8578
 A1L  N4   N  NH1    0  -0.759   6.2171   0.1146   0.0809
 A1L  C7   C  C      0   0.609   5.1141   0.3459  -0.7368
 A1L  N5   N  N      0  -0.678   5.2510   0.6758  -1.9587
 A1L  N3   N  NH1    0  -0.671   3.9432   0.0899  -0.0722
 A1L  C6   C  CH2    0  -0.275   2.6680   0.2406  -0.7354
 A1L  C5   C  CH2    0  -0.459   1.5346  -0.2508   0.1509
 A1L  C4   C  CH2    0  -0.443   0.2028  -0.1259  -0.5732
 A1L  C2   C  CH1    0  -0.195  -0.9968  -0.4784   0.3099
 A1L  N2   N  NH1    0  -0.658  -0.9997  -1.8289   0.8306
 A1L  C3   C  C      0   0.548  -0.7184  -2.9718   0.1778
 A1L  O1   O  O      0  -0.469  -0.2953  -3.0622  -0.9564
 A1L  C10  C  CH2    0  -0.402  -0.9457  -4.2004   1.0504
 A1L  N7   N  N     -1  -0.375  -0.7332  -5.3868   0.2374
 A1L  N8   N  N      1   0.380  -0.9274  -6.4521   0.7907
 A1L  N9   N  N      0  -0.221  -1.0797  -7.4877   1.2009
 A1L  C1   C  C      0   0.589  -2.2917  -0.2139  -0.4681
 A1L  O2   O  O      0  -0.484  -2.7008  -1.0571  -1.2502
 A1L  N1   N  NT     0  -0.450  -2.9126   0.9762  -0.2873
 A1L  C12  C  CH2    0  -0.428  -2.5650   1.9279   0.7613
 A1L  C13  C  CR6    0   0.115  -1.2939   2.7010   0.5097
 A1L  C20  C  CR16   0  -0.290  -1.0655   3.3302  -0.7126
 A1L  C21  C  CR16   0  -0.240   0.1178   4.0157  -0.9414
 A1L  C22  C  CR16   0  -0.260   1.0911   4.0831   0.0496
 A1L  C23  C  CR16   0  -0.240   0.8662   3.4701   1.2731
 A1L  C24  C  CR16   0  -0.301  -0.3215   2.7847   1.4993
 A1L  C11  C  CH2    0  -0.431  -4.0887   1.2975  -1.0881
 A1L  C14  C  CR6    0   0.142  -5.3762   1.1390  -0.3200
 A1L  C15  C  CR16   0  -0.297  -5.8200  -0.1233   0.0735
 A1L  C16  C  CR16   0  -0.241  -7.0004  -0.2638   0.7872
 A1L  C17  C  CR16   0  -0.265  -7.7553   0.8559   1.1204
 A1L  C18  C  CR16   0  -0.242  -7.3228   2.1150   0.7318
 A1L  C19  C  CR16   0  -0.312  -6.1387   2.2524   0.0160
 A1L  H1   H  HCH3   0   0.237   9.9062   1.5015   0.8873
 A1L  H2   H  HCH3   0   0.248  10.3131  -0.1064   1.4779
 A1L  H3   H  HCH3   0   0.231  10.2737   0.2063  -0.2584
 A1L  H4   H  HNH1   0   0.400   8.1646  -0.7917   1.2325
 A1L  H5   H  HNH1   0   0.405   6.0640  -0.5044   0.8622
 A1L  H6   H  H      0   0.341   4.3553   0.8763  -2.3868
 A1L  H7   H  HNH1   0   0.387   3.9435   0.2771   0.9193
 A1L  H8   H  HCH2   0   0.225   2.4805   1.2837  -1.0236
 A1L  H9   H  HCH2   0   0.238   2.6817  -0.3483  -1.6568
 A1L  H10  H  HCH2   0   0.242   1.7278  -1.2859   0.4409
 A1L  H11  H  HCH2   0   0.230   1.5067   0.3447   1.0692
 A1L  H12  H  HCH2   0   0.259   0.0725   0.9092  -0.8941
 A1L  H13  H  HCH2   0   0.257   0.1985  -0.7373  -1.4738
 A1L  H14  H  HCH1   0   0.281  -0.9412   0.1558   1.1939
 A1L  H15  H  HNH1   0   0.407  -1.3684  -1.9200   1.7643
 A1L  H16  H  HCH2   0   0.291  -0.2509  -4.1682   1.8968
 A1L  H17  H  HCH2   0   0.285  -1.9585  -4.1747   1.4648
 A1L  H19  H  HCH2   0   0.295  -3.3995   2.6272   0.8431
 A1L  H20  H  HCH2   0   0.280  -2.5191   1.4318   1.7328
 A1L  H21  H  HCR6   0   0.257  -1.8084   3.2791  -1.4996
 A1L  H22  H  HCR6   0   0.258   0.2834   4.4973  -1.8967
 A1L  H23  H  HCR6   0   0.257   2.0172   4.6127  -0.1330
 A1L  H24  H  HCR6   0   0.257   1.6176   3.5135   2.0508
 A1L  H25  H  HCR6   0   0.257  -0.4849   2.2991   2.4549
 A1L  H26  H  HCH2   0   0.275  -3.9951   2.3276  -1.4382
 A1L  H27  H  HCH2   0   0.282  -4.0899   0.6586  -1.9686
 A1L  H28  H  HCR6   0   0.251  -5.2442  -1.0025  -0.1878
 A1L  H29  H  HCR6   0   0.256  -7.3367  -1.2501   1.0799
 A1L  H30  H  HCR6   0   0.257  -8.6763   0.7437   1.6778
 A1L  H31  H  HCR6   0   0.256  -7.9036   2.9927   0.9845
 A1L  H32  H  HCR6   0   0.255  -5.8057   3.2392  -0.2847

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
 A1L  N9   N8   triple    1.124  0.020  1.124
 A1L  N8   N7   single    1.216  0.020  1.216
 A1L  N7   C10  single    1.454  0.020  1.454
 A1L  C9   N6   single    1.442  0.020  1.442
 A1L  C10  C3   single    1.524  0.020  1.524
 A1L  O1   C3   double    1.214  0.020  1.214
 A1L  O3   C8   double    1.218  0.020  1.218
 A1L  C3   N2   single    1.346  0.020  1.346
 A1L  N6   C8   single    1.351  0.020  1.351
 A1L  C16  C17  aromatic  1.391  0.020  1.391
 A1L  C16  C15  aromatic  1.387  0.020  1.387
 A1L  C23  C22  aromatic  1.387  0.020  1.387
 A1L  C23  C24  aromatic  1.390  0.020  1.390
 A1L  C8   N4   single    1.384  0.020  1.384
 A1L  C17  C18  aromatic  1.387  0.020  1.387
 A1L  C22  C21  aromatic  1.391  0.020  1.391
 A1L  C15  C14  aromatic  1.395  0.020  1.395
 A1L  N2   C2   single    1.447  0.020  1.447
 A1L  N5   C7   double    1.273  0.020  1.273
 A1L  C24  C13  aromatic  1.390  0.020  1.390
 A1L  N4   C7   single    1.392  0.020  1.392
 A1L  C18  C19  aromatic  1.390  0.020  1.390
 A1L  C7   N3   single    1.370  0.020  1.370
 A1L  C21  C20  aromatic  1.387  0.020  1.387
 A1L  C2   C1   single    1.534  0.020  1.534
 A1L  C2   C4   single    1.531  0.020  1.531
 A1L  C14  C19  aromatic  1.391  0.020  1.391
 A1L  C14  C11  single    1.508  0.020  1.508
 A1L  O2   C1   double    1.221  0.020  1.221
 A1L  C13  C20  aromatic  1.394  0.020  1.394
 A1L  C13  C12  single    1.509  0.020  1.509
 A1L  C5   C4   single    1.521  0.020  1.521
 A1L  C5   C6   single    1.520  0.020  1.520
 A1L  C1   N1   single    1.354  0.020  1.354
 A1L  N3   C6   single    1.445  0.020  1.445
 A1L  N1   C11  single    1.459  0.020  1.459
 A1L  N1   C12  single    1.458  0.020  1.458
 A1L  C9   H1   single    0.970  0.020  1.090
 A1L  C9   H2   single    0.970  0.020  1.090
 A1L  C9   H3   single    0.970  0.020  1.090
 A1L  N6   H4   single    0.860  0.020  1.020
 A1L  N4   H5   single    0.860  0.020  1.020
 A1L  N5   H6   single    0.890  0.020  1.040
 A1L  N3   H7   single    0.890  0.020  1.040
 A1L  C6   H8   single    0.970  0.020  1.090
 A1L  C6   H9   single    0.970  0.020  1.090
 A1L  C5   H10  single    0.970  0.020  1.090
 A1L  C5   H11  single    0.970  0.020  1.090
 A1L  C4   H12  single    0.970  0.020  1.090
 A1L  C4   H13  single    0.970  0.020  1.090
 A1L  C2   H14  single    0.970  0.020  1.090
 A1L  N2   H15  single    0.860  0.020  1.020
 A1L  C10  H16  single    0.970  0.020  1.090
 A1L  C10  H17  single    0.970  0.020  1.090
 A1L  C12  H19  single    0.970  0.020  1.090
 A1L  C12  H20  single    0.970  0.020  1.090
 A1L  C20  H21  single    0.930  0.020  1.080
 A1L  C21  H22  single    0.930  0.020  1.080
 A1L  C22  H23  single    0.930  0.020  1.080
 A1L  C23  H24  single    0.930  0.020  1.080
 A1L  C24  H25  single    0.930  0.020  1.080
 A1L  C11  H26  single    0.970  0.020  1.090
 A1L  C11  H27  single    0.970  0.020  1.090
 A1L  C15  H28  single    0.930  0.020  1.080
 A1L  C16  H29  single    0.930  0.020  1.080
 A1L  C17  H30  single    0.930  0.020  1.080
 A1L  C18  H31  single    0.930  0.020  1.080
 A1L  C19  H32  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
 A1L  H3   C9   H2   108.21  3.000
 A1L  H3   C9   H1   108.28  3.000
 A1L  H2   C9   H1   108.03  3.000
 A1L  H3   C9   N6   112.54  3.000
 A1L  H2   C9   N6   108.16  3.000
 A1L  H1   C9   N6   111.47  3.000
 A1L  H4   N6   C8   120.01  3.000
 A1L  H4   N6   C9   117.74  3.000
 A1L  C8   N6   C9   121.31  3.000
 A1L  N4   C8   O3   124.27  3.000
 A1L  N4   C8   N6   112.98  3.000
 A1L  O3   C8   N6   122.72  3.000
 A1L  H5   N4   C7   115.89  3.000
 A1L  H5   N4   C8   117.42  3.000
 A1L  C7   N4   C8   126.68  3.000
 A1L  N3   C7   N5   127.28  3.000
 A1L  N3   C7   N4   111.16  3.000
 A1L  N5   C7   N4   121.43  3.000
 A1L  H6   N5   C7   111.21  3.000
 A1L  H7   N3   C6   115.58  3.000
 A1L  H7   N3   C7   116.21  3.000
 A1L  C6   N3   C7   120.79  3.000
 A1L  H9   C6   H8   107.01  3.000
 A1L  H9   C6   C5   109.05  3.000
 A1L  H8   C6   C5   109.43  3.000
 A1L  H9   C6   N3   108.63  3.000
 A1L  H8   C6   N3   111.72  3.000
 A1L  C5   C6   N3   110.89  3.000
 A1L  H11  C5   H10  107.29  3.000
 A1L  H11  C5   C4   109.41  3.000
 A1L  H10  C5   C4   111.04  3.000
 A1L  H11  C5   C6   109.40  3.000
 A1L  H10  C5   C6   109.22  3.000
 A1L  C4   C5   C6   110.40  3.000
 A1L  H13  C4   H12  106.80  3.000
 A1L  H13  C4   C2   110.17  3.000
 A1L  H12  C4   C2   107.12  3.000
 A1L  H13  C4   C5   110.57  3.000
 A1L  H12  C4   C5   108.80  3.000
 A1L  C2   C4   C5   113.12  3.000
 A1L  H14  C2   C1   110.75  3.000
 A1L  H14  C2   N2   104.56  3.000
 A1L  C1   C2   N2   109.98  3.000
 A1L  H14  C2   C4   107.10  3.000
 A1L  C1   C2   C4   109.22  3.000
 A1L  N2   C2   C4   115.09  3.000
 A1L  H15  N2   C3   116.68  3.000
 A1L  H15  N2   C2   114.72  3.000
 A1L  C3   N2   C2   128.13  3.000
 A1L  C10  C3   O1   121.79  3.000
 A1L  O1   C3   N2   126.11  3.000
 A1L  C10  C3   N2   112.06  3.000
 A1L  H17  C10  H16  107.07  3.000
 A1L  H17  C10  N7   111.47  3.000
 A1L  H16  C10  N7   111.31  3.000
 A1L  H17  C10  C3   109.63  3.000
 A1L  H16  C10  C3   108.91  3.000
 A1L  N7   C10  C3   108.41  3.000
 A1L  N8   N7   C10  115.92  3.000
 A1L  N9   N8   N7   180.00  3.000
 A1L  N1   C1   O2   122.61  3.000
 A1L  N1   C1   C2   118.09  3.000
 A1L  O2   C1   C2   119.26  3.000
 A1L  C11  N1   C12  116.31  3.000
 A1L  C12  N1   C1   124.07  3.000
 A1L  C11  N1   C1   119.33  3.000
 A1L  H20  C12  H19  104.86  3.000
 A1L  H20  C12  C13  110.23  3.000
 A1L  H19  C12  C13  109.16  3.000
 A1L  H20  C12  N1   110.69  3.000
 A1L  H19  C12  N1   106.84  3.000
 A1L  C13  C12  N1   114.53  3.000
 A1L  C24  C13  C20  118.85  3.000
 A1L  C20  C13  C12  121.04  3.000
 A1L  C24  C13  C12  120.10  3.000
 A1L  H21  C20  C21  119.25  3.000
 A1L  H21  C20  C13  120.23  3.000
 A1L  C21  C20  C13  120.52  3.000
 A1L  H22  C21  C22  120.02  3.000
 A1L  H22  C21  C20  119.74  3.000
 A1L  C22  C21  C20  120.24  3.000
 A1L  H23  C22  C23  120.26  3.000
 A1L  H23  C22  C21  120.15  3.000
 A1L  C23  C22  C21  119.59  3.000
 A1L  H24  C23  C24  119.75  3.000
 A1L  H24  C23  C22  120.24  3.000
 A1L  C24  C23  C22  120.01  3.000
 A1L  H25  C24  C23  119.54  3.000
 A1L  H25  C24  C13  119.68  3.000
 A1L  C23  C24  C13  120.78  3.000
 A1L  H27  C11  H26  107.13  3.000
 A1L  H27  C11  C14  110.47  3.000
 A1L  H26  C11  C14  109.62  3.000
 A1L  H27  C11  N1   108.42  3.000
 A1L  H26  C11  N1   108.34  3.000
 A1L  C14  C11  N1   112.69  3.000
 A1L  C19  C14  C15  118.82  3.000
 A1L  C19  C14  C11  120.48  3.000
 A1L  C15  C14  C11  120.71  3.000
 A1L  H28  C15  C16  119.64  3.000
 A1L  H28  C15  C14  119.84  3.000
 A1L  C16  C15  C14  120.52  3.000
 A1L  H29  C16  C17  120.01  3.000
 A1L  H29  C16  C15  119.74  3.000
 A1L  C17  C16  C15  120.25  3.000
 A1L  H30  C17  C18  120.25  3.000
 A1L  H30  C17  C16  120.12  3.000
 A1L  C18  C17  C16  119.64  3.000
 A1L  H31  C18  C19  119.80  3.000
 A1L  H31  C18  C17  120.23  3.000
 A1L  C19  C18  C17  119.97  3.000
 A1L  H32  C19  C18  119.63  3.000
 A1L  H32  C19  C14  119.56  3.000
 A1L  C18  C19  C14  120.81  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
 A1L  CONST_01  C22  C23  C24  C13     0.00   0.0  0
 A1L  CONST_02  C22  C21  C20  C13     0.00   0.0  0
 A1L  CONST_03  C23  C22  C21  C20     0.00   0.0  0
 A1L  CONST_04  C23  C24  C13  C20     0.00   0.0  0
 A1L  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 A1L  CONST_06  C24  C13  C20  C21     0.00   0.0  0
 A1L  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 A1L  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 A1L  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 A1L  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 A1L  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 A1L  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 A1L  CONST_13  C23  C24  C13  C12   180.00   0.0  0
 A1L  CONST_14  C21  C20  C13  C12   180.00   0.0  0
 A1L  CONST_15  C16  C15  C14  C11   180.00   0.0  0
 A1L  CONST_16  C18  C19  C14  C11   180.00   0.0  0
 A1L  CONST_17  H24  C23  C24  C13   180.00   0.0  0
 A1L  CONST_18  H22  C21  C20  C13   180.00   0.0  0
 A1L  CONST_19  H23  C22  C21  C20   180.00   0.0  0
 A1L  CONST_20  H25  C24  C13  C20   180.00   0.0  0
 A1L  CONST_21  H21  C20  C21  C22   180.00   0.0  0
 A1L  CONST_22  H29  C16  C15  C14   180.00   0.0  0
 A1L  CONST_23  H31  C18  C19  C14   180.00   0.0  0
 A1L  CONST_24  H30  C17  C16  C15   180.00   0.0  0
 A1L  CONST_25  H32  C19  C14  C15   180.00   0.0  0
 A1L  CONST_26  H28  C15  C16  C17   180.00   0.0  0
 A1L  CONST_27  O3   C8   N6   C9      0.00   0.0  0
 A1L  CONST_28  C7   N4   C8   O3      0.00   0.0  0
 A1L  CONST_29  C10  C3   N2   C2    180.00   0.0  0
 A1L  CONST_30  O1   C3   N2   C2      0.00   0.0  0
 A1L  CONST_31  C11  N1   C1   C2    180.00   0.0  0
 A1L  CONST_32  C12  N1   C1   C2      0.00   0.0  0
 A1L  CONST_33  C11  N1   C1   O2      0.00   0.0  0
 A1L  CONST_34  C12  N1   C1   O2    180.00   0.0  0
 A1L  CONST_35  N4   C8   N6   C9    180.00   0.0  0
 A1L  CONST_36  C7   N4   C8   N6    180.00   0.0  0
 A1L  CONST_39  C6   N3   C7   N4    180.00   0.0  0
 A1L  CONST_40  C6   N3   C7   N5      0.00   0.0  0
 A1L  CONST_41  H4   N6   C8   O3    180.00   0.0  0
 A1L  CONST_42  H5   N4   C8   O3    180.00   0.0  0
 A1L  CONST_43  H15  N2   C3   O1    180.00   0.0  0
 A1L  CONST_44  H6   N5   C7   N4    180.00   0.0  0
 A1L  Var_01    C15  C14  C11  N1    -68.20  30.0  2
 A1L  Var_02    C24  C13  C12  N1   -130.38  30.0  2
 A1L  Var_03    C14  C11  N1   C1    102.80  30.0  3
 A1L  Var_04    C13  C12  N1   C1     75.33  30.0  3
 A1L  Var_05    C5   C6   N3   C7    173.50  30.0  3
 A1L  Var_06    C4   C5   C6   N3   -178.31  30.0  1
 A1L  Var_07    C2   C4   C5   C6   -174.52  30.0  3
 A1L  Var_08    N7   C10  C3   N2    175.07  30.0  1
 A1L  Var_09    H1   C9   N6   C8     56.91  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
 A1L  chir_01  C2  N2  C1  C4  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
 A1L  plan-1  C12  0.020
 A1L  plan-1  C13  0.020
 A1L  plan-1  C20  0.020
 A1L  plan-1  C21  0.020
 A1L  plan-1  C22  0.020
 A1L  plan-1  C23  0.020
 A1L  plan-1  C24  0.020
 A1L  plan-1  H21  0.020
 A1L  plan-1  H22  0.020
 A1L  plan-1  H23  0.020
 A1L  plan-1  H24  0.020
 A1L  plan-1  H25  0.020
 A1L  plan-2  C11  0.020
 A1L  plan-2  C14  0.020
 A1L  plan-2  C15  0.020
 A1L  plan-2  C16  0.020
 A1L  plan-2  C17  0.020
 A1L  plan-2  C18  0.020
 A1L  plan-2  C19  0.020
 A1L  plan-2  H28  0.020
 A1L  plan-2  H29  0.020
 A1L  plan-2  H30  0.020
 A1L  plan-2  H31  0.020
 A1L  plan-2  H32  0.020
 A1L  plan-3  C9   0.020
 A1L  plan-3  N6   0.020
 A1L  plan-3  C8   0.020
 A1L  plan-3  O3   0.020
 A1L  plan-3  N4   0.020
 A1L  plan-3  C7   0.020
 A1L  plan-3  N5   0.020
 A1L  plan-3  N3   0.020
 A1L  plan-3  C6   0.020
 A1L  plan-3  H4   0.020
 A1L  plan-3  H5   0.020
 A1L  plan-3  H6   0.020
 A1L  plan-3  H7   0.020
 A1L  plan-4  C2   0.020
 A1L  plan-4  N2   0.020
 A1L  plan-4  C3   0.020
 A1L  plan-4  O1   0.020
 A1L  plan-4  C10  0.020
 A1L  plan-4  H15  0.020
 A1L  plan-5  C2   0.020
 A1L  plan-5  C1   0.020
 A1L  plan-5  O2   0.020
 A1L  plan-5  N1   0.020
 A1L  plan-5  C12  0.020
 A1L  plan-5  C11  0.020

