# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 18:03:23 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2S)-6-({[2-(benzylcarbamoyl)benzyl]amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O
#
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
 V7H  V7H  '(2S)-6-({[2-(benzylcarbamoyl)benzyl]amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  65  37  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V7H
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
 V7H  C35   C  CR16  0  -0.268    8.0516  -4.0686   1.3507
 V7H  C25   C  CR16  0  -0.259    4.2120   2.4256   2.3526
 V7H  C34   C  CR16  0  -0.239    6.7004  -3.7726   1.4960
 V7H  C36   C  CR16  0  -0.241    8.7730  -3.4878   0.3182
 V7H  C24   C  CR16  0  -0.238    3.1980   3.2882   1.9611
 V7H  C26   C  CR16  0  -0.267    4.5554   1.3603   1.5355
 V7H  C33   C  CR16  0  -0.296    6.0783  -2.9027   0.6135
 V7H  C37   C  CR16  0  -0.311    8.1467  -2.6135  -0.5631
 V7H  C23   C  CR16  0  -0.302    2.5368   3.0759   0.7607
 V7H  C2    C  CR16  0  -0.336   -2.0796  -0.4861  -2.3953
 V7H  C3    C  CR16  0  -0.353   -3.3305  -0.8858  -1.9474
 V7H  C27   C  CR6   0  -0.069    3.8834   1.1407   0.3337
 V7H  C6    C  CR6   0  -0.187   -1.9084   1.0617  -0.5756
 V7H  C32   C  CR6   0   0.129    6.7962  -2.3137  -0.4268
 V7H  C22   C  CR6   0   0.119    2.8614   2.0058  -0.0688
 V7H  C1    C  CR6   0   0.099   -1.3654   0.5028  -1.7342
 V7H  C4    C  CR6   0   0.313   -3.8801  -0.3142  -0.8121
 V7H  C5    C  CR6   0   0.358   -3.1576   0.6606  -0.1164
 V7H  C28   C  C     0   0.492    4.2304  -0.0718  -0.4724
 V7H  C16   C  C     0   0.554   -9.1685  -1.6468   0.6498
 V7H  C11   C  CH2   0  -0.186   -4.7555   0.5784   1.5824
 V7H  C12   C  CH1   0  -0.020   -5.7530   0.1589   0.5223
 V7H  C31   C  CH2   0  -0.386    6.1187  -1.3686  -1.3884
 V7H  C21   C  CH2   0  -0.352    2.0910   1.8219  -1.3512
 V7H  C19   C  CH2   0  -0.350   -0.0160   0.9583  -2.2193
 V7H  C14   C  CH2   0  -0.460   -6.9370  -0.5736   1.1164
 V7H  N30   N  NH1   0  -0.612    5.5401  -0.2207  -0.7256
 V7H  N20   N  NH1   0  -0.592    0.9010   1.0343  -1.1036
 V7H  O9    O  OH1   0  -0.582   -0.8288   1.8086   1.3717
 V7H  O18   O  O     0  -0.444   -9.3560  -1.8403   1.8251
 V7H  O29   O  O     0  -0.489    3.3737  -0.8650  -0.8436
 V7H  O8    O  O     0  -0.442   -1.0458   3.2659  -0.3066
 V7H  O17   O  OH1   0  -0.596  -10.0299  -2.0161  -0.2925
 V7H  O10   O  O2    0  -0.475   -3.6580   1.2545   0.9887
 V7H  O13   O  O2    0  -0.488   -5.1063  -0.7127  -0.4024
 V7H  H35   H  HCR6  0   0.256    8.5374  -4.7472   2.0399
 V7H  H34   H  HCR6  0   0.256    6.1297  -4.2237   2.2975
 V7H  H36   H  HCR6  0   0.256    9.8254  -3.7104   0.1979
 V7H  H25   H  HCR6  0   0.262    4.7316   2.5788   3.2890
 V7H  H24   H  HCR6  0   0.261    2.9228   4.1264   2.5879
 V7H  H26   H  HCR6  0   0.262    5.3382   0.6808   1.8510
 V7H  H33   H  HCR6  0   0.251    5.0235  -2.6854   0.7345
 V7H  H37   H  HCR6  0   0.253    8.7188  -2.1578  -1.3628
 V7H  H23   H  HCR6  0   0.252    1.7543   3.7588   0.4520
 V7H  H2    H  HCR6  0   0.255   -1.6604  -0.9496  -3.2795
 V7H  H3    H  HCR6  0   0.269   -3.8886  -1.6478  -2.4770
 V7H  H311  H  HCH2  0   0.272    6.8364  -1.0123  -2.1284
 V7H  H312  H  HCH2  0   0.270    5.3279  -1.8830  -1.9345
 V7H  H211  H  HCH2  0   0.244    1.7695   2.8059  -1.7017
 V7H  H212  H  HCH2  0   0.217    2.7344   1.4094  -2.1399
 V7H  H191  H  HCH2  0   0.230    0.3243   0.3055  -3.0349
 V7H  H192  H  HCH2  0   0.244   -0.1062   1.9590  -2.6533
 V7H  H30   H  HNH1  0   0.410    6.1759   0.4944  -0.4093
 V7H  H9    H  HOH1  0   0.475   -0.3902   2.5552   1.8066
 V7H  H151  H  HCH2  0   0.288   -7.5245  -1.6336  -0.6847
 V7H  H152  H  HCH2  0   0.284   -8.3048  -0.0864  -0.4858
 V7H  H17   H  HOH1  0   0.479  -10.7987  -2.4453   0.1116
 V7H  H111  H  HCH2  0   0.263   -5.2122   1.2753   2.2834
 V7H  H112  H  HCH2  0   0.241   -4.4023  -0.2965   2.1401
 V7H  H12   H  HCH1  0   0.254   -6.0928   1.0541  -0.0148
 V7H  H141  H  HCH2  0   0.249   -6.5842  -1.4552   1.6575
 V7H  H142  H  HCH2  0   0.255   -7.4004   0.0862   1.8526
 V7H  H20   H  HNH1  0   0.354    1.1730   0.1034  -0.8127
 V7H  C7    C  C     0   0.494   -1.1954   2.1591   0.1495
 V7H  C15   C  CH2   0  -0.584   -7.9613  -0.9685   0.0643

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
 V7H  C35  C34   aromatic  1.391  0.020  1.391
 V7H  C35  C36   aromatic  1.387  0.020  1.387
 V7H  C25  C24   aromatic  1.388  0.020  1.388
 V7H  C25  C26   aromatic  1.386  0.020  1.386
 V7H  C34  C33   aromatic  1.387  0.020  1.387
 V7H  C36  C37   aromatic  1.390  0.020  1.390
 V7H  C24  C23   aromatic  1.387  0.020  1.387
 V7H  C26  C27   aromatic  1.394  0.020  1.394
 V7H  C33  C32   aromatic  1.395  0.020  1.395
 V7H  C37  C32   aromatic  1.390  0.020  1.390
 V7H  C23  C22   aromatic  1.392  0.020  1.392
 V7H  C2   C3    aromatic  1.387  0.020  1.387
 V7H  C2   C1    aromatic  1.387  0.020  1.387
 V7H  C3   C4    aromatic  1.385  0.020  1.385
 V7H  C27  C22   aromatic  1.398  0.020  1.398
 V7H  C27  C28   single    1.497  0.020  1.497
 V7H  C6   C1    aromatic  1.396  0.020  1.396
 V7H  C6   C5    aromatic  1.390  0.020  1.390
 V7H  C6   C7    single    1.496  0.020  1.496
 V7H  C32  C31   single    1.509  0.020  1.509
 V7H  C22  C21   single    1.507  0.020  1.507
 V7H  C1   C19   single    1.505  0.020  1.505
 V7H  C4   C5    aromatic  1.399  0.020  1.399
 V7H  C4   O13   single    1.353  0.020  1.353
 V7H  C5   O10   single    1.351  0.020  1.351
 V7H  C28  N30   single    1.342  0.020  1.342
 V7H  C28  O29   double    1.225  0.020  1.225
 V7H  C7   O9    single    1.323  0.020  1.323
 V7H  C7   O8    double    1.206  0.020  1.206
 V7H  C16  C15   single    1.503  0.020  1.503
 V7H  C16  O18   double    1.206  0.020  1.206
 V7H  C16  O17   single    1.329  0.020  1.329
 V7H  C11  C12   single    1.515  0.020  1.515
 V7H  C11  O10   single    1.419  0.020  1.419
 V7H  C12  C14   single    1.514  0.020  1.514
 V7H  C12  O13   single    1.426  0.020  1.426
 V7H  C31  N30   single    1.446  0.020  1.446
 V7H  C21  N20   single    1.448  0.020  1.448
 V7H  C19  N20   single    1.446  0.020  1.446
 V7H  C15  C14   single    1.521  0.020  1.521
 V7H  C35  H35   single    0.930  0.020  1.080
 V7H  C34  H34   single    0.930  0.020  1.080
 V7H  C36  H36   single    0.930  0.020  1.080
 V7H  C25  H25   single    0.930  0.020  1.080
 V7H  C24  H24   single    0.930  0.020  1.080
 V7H  C26  H26   single    0.930  0.020  1.080
 V7H  C33  H33   single    0.930  0.020  1.080
 V7H  C37  H37   single    0.930  0.020  1.080
 V7H  C23  H23   single    0.930  0.020  1.080
 V7H  C2   H2    single    0.930  0.020  1.080
 V7H  C3   H3    single    0.930  0.020  1.080
 V7H  C31  H311  single    0.970  0.020  1.090
 V7H  C31  H312  single    0.970  0.020  1.090
 V7H  C21  H211  single    0.970  0.020  1.090
 V7H  C21  H212  single    0.970  0.020  1.090
 V7H  C19  H191  single    0.970  0.020  1.090
 V7H  C19  H192  single    0.970  0.020  1.090
 V7H  N30  H30   single    0.860  0.020  1.020
 V7H  O9   H9    single    0.850  0.020  0.980
 V7H  C15  H151  single    0.970  0.020  1.090
 V7H  C15  H152  single    0.970  0.020  1.090
 V7H  O17  H17   single    0.850  0.020  0.980
 V7H  C11  H111  single    0.970  0.020  1.090
 V7H  C11  H112  single    0.970  0.020  1.090
 V7H  C12  H12   single    0.970  0.020  1.090
 V7H  C14  H141  single    0.970  0.020  1.090
 V7H  C14  H142  single    0.970  0.020  1.090
 V7H  N20  H20   single    0.890  0.020  1.040

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
 V7H  H35   C35  C36   120.20  3.000
 V7H  H35   C35  C34   120.19  3.000
 V7H  C36   C35  C34   119.60  3.000
 V7H  H25   C25  C26   120.01  3.000
 V7H  H25   C25  C24   120.47  3.000
 V7H  C26   C25  C24   119.51  3.000
 V7H  H34   C34  C33   119.74  3.000
 V7H  H34   C34  C35   120.07  3.000
 V7H  C33   C34  C35   120.19  3.000
 V7H  H36   C36  C37   119.79  3.000
 V7H  H36   C36  C35   120.15  3.000
 V7H  C37   C36  C35   120.06  3.000
 V7H  H24   C24  C23   119.91  3.000
 V7H  H24   C24  C25   120.26  3.000
 V7H  C23   C24  C25   119.83  3.000
 V7H  H26   C26  C27   120.03  3.000
 V7H  H26   C26  C25   119.30  3.000
 V7H  C27   C26  C25   120.65  3.000
 V7H  H33   C33  C32   119.98  3.000
 V7H  H33   C33  C34   119.44  3.000
 V7H  C32   C33  C34   120.58  3.000
 V7H  H37   C37  C32   119.64  3.000
 V7H  H37   C37  C36   119.63  3.000
 V7H  C32   C37  C36   120.73  3.000
 V7H  H23   C23  C22   118.88  3.000
 V7H  H23   C23  C24   119.63  3.000
 V7H  C22   C23  C24   121.48  3.000
 V7H  H2    C2   C1    119.66  3.000
 V7H  H2    C2   C3    119.30  3.000
 V7H  C1    C2   C3    121.04  3.000
 V7H  H3    C3   C4    119.13  3.000
 V7H  H3    C3   C2    120.63  3.000
 V7H  C4    C3   C2    120.24  3.000
 V7H  C28   C27  C22   121.04  3.000
 V7H  C28   C27  C26   118.69  3.000
 V7H  C22   C27  C26   120.20  3.000
 V7H  C7    C6   C5    118.67  3.000
 V7H  C7    C6   C1    120.69  3.000
 V7H  C5    C6   C1    120.54  3.000
 V7H  C31   C32  C37   120.59  3.000
 V7H  C31   C32  C33   120.58  3.000
 V7H  C37   C32  C33   118.83  3.000
 V7H  C21   C22  C27   122.89  3.000
 V7H  C21   C22  C23   118.78  3.000
 V7H  C27   C22  C23   118.32  3.000
 V7H  C19   C1   C6    119.68  3.000
 V7H  C19   C1   C2    121.59  3.000
 V7H  C6    C1   C2    118.72  3.000
 V7H  O13   C4   C5    121.52  3.000
 V7H  O13   C4   C3    119.10  3.000
 V7H  C5    C4   C3    119.37  3.000
 V7H  O10   C5   C4    121.47  3.000
 V7H  O10   C5   C6    118.45  3.000
 V7H  C4    C5   C6    120.06  3.000
 V7H  O29   C28  N30   123.60  3.000
 V7H  O29   C28  C27   121.70  3.000
 V7H  N30   C28  C27   114.69  3.000
 V7H  O17   C16  O18   123.07  3.000
 V7H  O17   C16  C15   111.70  3.000
 V7H  O18   C16  C15   125.23  3.000
 V7H  H112  C11  H111  108.57  3.000
 V7H  H112  C11  O10   110.12  3.000
 V7H  H111  C11  O10   106.78  3.000
 V7H  H112  C11  C12   110.32  3.000
 V7H  H111  C11  C12   110.58  3.000
 V7H  O10   C11  C12   110.39  3.000
 V7H  H12   C12  O13   108.76  3.000
 V7H  H12   C12  C14   110.15  3.000
 V7H  O13   C12  C14   108.27  3.000
 V7H  H12   C12  C11   108.68  3.000
 V7H  O13   C12  C11   108.93  3.000
 V7H  C14   C12  C11   111.99  3.000
 V7H  H312  C31  H311  106.96  3.000
 V7H  H312  C31  N30   108.30  3.000
 V7H  H311  C31  N30   108.35  3.000
 V7H  H312  C31  C32   110.46  3.000
 V7H  H311  C31  C32   109.97  3.000
 V7H  N30   C31  C32   112.63  3.000
 V7H  H212  C21  H211  106.27  3.000
 V7H  H212  C21  N20   113.57  3.000
 V7H  H211  C21  N20   107.62  3.000
 V7H  H212  C21  C22   110.94  3.000
 V7H  H211  C21  C22   108.27  3.000
 V7H  N20   C21  C22   109.93  3.000
 V7H  H192  C19  H191  105.93  3.000
 V7H  H192  C19  N20   108.06  3.000
 V7H  H191  C19  N20   114.05  3.000
 V7H  H192  C19  C1    109.32  3.000
 V7H  H191  C19  C1    109.71  3.000
 V7H  N20   C19  C1    109.62  3.000
 V7H  H142  C14  H141  106.90  3.000
 V7H  H142  C14  C15   109.73  3.000
 V7H  H141  C14  C15   110.52  3.000
 V7H  H142  C14  C12   107.71  3.000
 V7H  H141  C14  C12   109.40  3.000
 V7H  C15   C14  C12   112.39  3.000
 V7H  H30   N30  C31   117.04  3.000
 V7H  H30   N30  C28   118.54  3.000
 V7H  C31   N30  C28   124.39  3.000
 V7H  H20   N20  C19   110.10  3.000
 V7H  H20   N20  C21   109.17  3.000
 V7H  C19   N20  C21   114.69  3.000
 V7H  H9    O9   C7    109.62  3.000
 V7H  H17   O17  C16   109.98  3.000
 V7H  C11   O10  C5    114.80  3.000
 V7H  C12   O13  C4    115.30  3.000
 V7H  O8    C7   O9    123.91  3.000
 V7H  O8    C7   C6    123.28  3.000
 V7H  O9    C7   C6    112.67  3.000
 V7H  H152  C15  H151  105.75  3.000
 V7H  H152  C15  C14   110.47  3.000
 V7H  H151  C15  C14   111.29  3.000
 V7H  H152  C15  C16   107.89  3.000
 V7H  H151  C15  C16   108.26  3.000
 V7H  C14   C15  C16   112.87  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
 V7H  CONST_01  C32  C33  C34  C35     0.00   0.0  0
 V7H  CONST_02  C32  C37  C36  C35     0.00   0.0  0
 V7H  CONST_03  C22  C23  C24  C25     0.00   0.0  0
 V7H  CONST_04  C22  C27  C26  C25     0.00   0.0  0
 V7H  CONST_05  C37  C36  C35  C34     0.00   0.0  0
 V7H  CONST_06  C37  C32  C33  C34     0.00   0.0  0
 V7H  CONST_07  C33  C34  C35  C36     0.00   0.0  0
 V7H  CONST_08  C33  C32  C37  C36     0.00   0.0  0
 V7H  CONST_09  C27  C26  C25  C24     0.00   0.0  0
 V7H  CONST_10  C27  C22  C23  C24     0.00   0.0  0
 V7H  CONST_11  C23  C24  C25  C26     0.00   0.0  0
 V7H  CONST_12  C23  C22  C27  C26     0.00   0.0  0
 V7H  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 V7H  CONST_14  C5   C6   C1   C2      0.00   0.0  0
 V7H  CONST_15  C6   C1   C2   C3      0.00   0.0  0
 V7H  CONST_16  C6   C5   C4   C3      0.00   0.0  0
 V7H  CONST_17  C4   C3   C2   C1      0.00   0.0  0
 V7H  CONST_18  C4   C5   C6   C1      0.00   0.0  0
 V7H  CONST_19  C28  C27  C26  C25   180.00   0.0  0
 V7H  CONST_20  C31  C32  C33  C34   180.00   0.0  0
 V7H  CONST_21  C31  C32  C37  C36   180.00   0.0  0
 V7H  CONST_22  C21  C22  C23  C24   180.00   0.0  0
 V7H  CONST_23  C21  C22  C27  C26   180.00   0.0  0
 V7H  CONST_24  C28  C27  C22  C23   180.00   0.0  0
 V7H  CONST_25  C7   C6   C1   C2    180.00   0.0  0
 V7H  CONST_26  C19  C1   C2   C3    180.00   0.0  0
 V7H  CONST_27  C7   C6   C5   C4    180.00   0.0  0
 V7H  CONST_28  C19  C1   C6   C5    180.00   0.0  0
 V7H  CONST_29  O10  C5   C6   C7      0.00   0.0  0
 V7H  CONST_30  H33  C33  C34  C35   180.00   0.0  0
 V7H  CONST_31  H37  C37  C36  C35   180.00   0.0  0
 V7H  CONST_32  H23  C23  C24  C25   180.00   0.0  0
 V7H  CONST_33  H36  C36  C35  C34   180.00   0.0  0
 V7H  CONST_34  H34  C34  C35  C36   180.00   0.0  0
 V7H  CONST_35  H26  C26  C25  C24   180.00   0.0  0
 V7H  CONST_36  H24  C24  C25  C26   180.00   0.0  0
 V7H  CONST_37  H35  C35  C34  C33   180.00   0.0  0
 V7H  CONST_38  H25  C25  C24  C23   180.00   0.0  0
 V7H  CONST_39  H2   C2   C1   C6    180.00   0.0  0
 V7H  CONST_40  H3   C3   C2   C1    180.00   0.0  0
 V7H  CONST_41  C31  N30  C28  C27   180.00   0.0  0
 V7H  CONST_42  H30  N30  C28  C27     0.00   0.0  0
 V7H  CONST_43  H9   O9   C7   C6    180.00   0.0  0
 V7H  CONST_44  O29  C28  N30  C31     0.00   0.0  0
 V7H  CONST_45  H17  O17  C16  C15   180.00   0.0  0
 V7H  Var_01    C12  C11  O10  C5    -45.50  30.0  1
 V7H  Var_02    N30  C28  C27  C26   -52.00  30.0  2
 V7H  Var_03    N30  C31  C32  C33    59.08  30.0  2
 V7H  Var_04    N20  C21  C22  C23   -87.25  30.0  2
 V7H  Var_05    N20  C19  C1   C2   -133.82  30.0  2
 V7H  Var_06    O9   C7   C6   C1   -116.65  30.0  2
 V7H  Var_07    C28  N30  C31  C32  -102.91  30.0  3
 V7H  Var_08    C19  N20  C21  C22   171.37  30.0  3
 V7H  Var_09    C21  N20  C19  C1   -162.53  30.0  3
 V7H  Var_10    C12  C14  C15  C16  -177.64  30.0  3
 V7H  Var_11    O18  C16  C15  C14     1.98  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
 V7H  chir_01  C12  C11  C14  O13  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
 V7H  plan-1  C35  0.020
 V7H  plan-1  C34  0.020
 V7H  plan-1  C36  0.020
 V7H  plan-1  C33  0.020
 V7H  plan-1  C37  0.020
 V7H  plan-1  C32  0.020
 V7H  plan-1  C31  0.020
 V7H  plan-1  H35  0.020
 V7H  plan-1  H34  0.020
 V7H  plan-1  H36  0.020
 V7H  plan-1  H33  0.020
 V7H  plan-1  H37  0.020
 V7H  plan-2  C25  0.020
 V7H  plan-2  C24  0.020
 V7H  plan-2  C26  0.020
 V7H  plan-2  C23  0.020
 V7H  plan-2  C27  0.020
 V7H  plan-2  C22  0.020
 V7H  plan-2  C28  0.020
 V7H  plan-2  C21  0.020
 V7H  plan-2  H25  0.020
 V7H  plan-2  H24  0.020
 V7H  plan-2  H26  0.020
 V7H  plan-2  H23  0.020
 V7H  plan-3  C2   0.020
 V7H  plan-3  C3   0.020
 V7H  plan-3  C6   0.020
 V7H  plan-3  C1   0.020
 V7H  plan-3  C4   0.020
 V7H  plan-3  C5   0.020
 V7H  plan-3  C19  0.020
 V7H  plan-3  O10  0.020
 V7H  plan-3  O13  0.020
 V7H  plan-3  H2   0.020
 V7H  plan-3  H3   0.020
 V7H  plan-3  C7   0.020
 V7H  plan-4  C27  0.020
 V7H  plan-4  C28  0.020
 V7H  plan-4  C31  0.020
 V7H  plan-4  N30  0.020
 V7H  plan-4  O29  0.020
 V7H  plan-4  H30  0.020
 V7H  plan-5  C16  0.020
 V7H  plan-5  O18  0.020
 V7H  plan-5  O17  0.020
 V7H  plan-5  H17  0.020
 V7H  plan-5  C15  0.020
 V7H  plan-6  C6   0.020
 V7H  plan-6  O9   0.020
 V7H  plan-6  O8   0.020
 V7H  plan-6  H9   0.020
 V7H  plan-6  C7   0.020

