# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:17:58 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
#
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
 JVJ  JVJ  1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine  ligand  61  33  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JVJ
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
 JVJ  N1   N  NH2   0  -0.795   6.4293   3.0540   1.0931
 JVJ  C2   C  CH2   0  -0.331   5.5334   4.0461   0.5270
 JVJ  C3   C  CR6   0   0.072   4.1354   3.5149   0.3342
 JVJ  C33  C  CR16  0  -0.275   3.6149   2.5105   1.1464
 JVJ  C32  C  CR16  0  -0.263   2.3221   2.0465   0.9631
 JVJ  C6   C  CR6   0   0.005   1.5082   2.5758  -0.0366
 JVJ  C5   C  CR16  0  -0.272   2.0192   3.5961  -0.8362
 JVJ  C4   C  CR16  0  -0.292   3.3173   4.0477  -0.6592
 JVJ  C7   C  CR6   0   0.169   0.1206   2.1086  -0.2292
 JVJ  C20  C  CR6   0   0.205  -0.2606   0.7639  -0.2470
 JVJ  C21  C  CR6   0   0.001   0.6908  -0.3642  -0.2530
 JVJ  C31  C  CR16  0  -0.256   0.4341  -1.4963   0.5196
 JVJ  C30  C  CR16  0  -0.327   1.3026  -2.5722   0.5106
 JVJ  C24  C  CR6   0   0.098   2.4456  -2.5677  -0.2933
 JVJ  C25  C  CR5   0   0.032   3.3656  -3.7034  -0.3141
 JVJ  C29  C  CR15  0  -0.040   3.2014  -4.9140   0.2865
 JVJ  O28  O  O     0  -0.392   4.2576  -5.7102   0.0473
 JVJ  C27  C  CR15  0   0.022   5.1244  -5.0159  -0.7187
 JVJ  C26  C  CR15  0  -0.416   4.6380  -3.7833  -0.9757
 JVJ  C23  C  CR16  0  -0.323   2.6830  -1.4423  -1.0845
 JVJ  C22  C  CR16  0  -0.251   1.8249  -0.3569  -1.0609
 JVJ  N19  N  N     0  -0.431  -1.5526   0.4257  -0.2899
 JVJ  C10  C  CR6   0   0.465  -2.4511   1.3739  -0.3757
 JVJ  C9   C  CR16  0  -0.162  -2.0716   2.7232  -0.4655
 JVJ  N8   N  N     0  -0.360  -0.8093   3.0601  -0.3760
 JVJ  O11  O  O2    0  -0.473  -3.7462   1.0889  -0.4007
 JVJ  C12  C  CH2   0  -0.146  -4.1434  -0.2811  -0.3225
 JVJ  C13  C  CH1   0  -0.286  -5.6566  -0.3486  -0.3677
 JVJ  C18  C  CH2   0  -0.436  -6.0938  -1.8141  -0.3868
 JVJ  C17  C  CH2   0  -0.314  -7.6163  -1.9319  -0.3627
 JVJ  N16  N  NH1   0  -0.576  -8.2465  -1.2251   0.7400
 JVJ  C15  C  CH2   0  -0.317  -7.8345   0.1686   0.7839
 JVJ  C14  C  CH2   0  -0.425  -6.3203   0.3732   0.8044
 JVJ  H1   H  HNH2  0   0.344   6.5973   2.3224   0.4138
 JVJ  H2   H  HNH2  0   0.355   7.3282   3.4825   1.2710
 JVJ  H4   H  HCH2  0   0.242   5.4898   4.8908   1.2217
 JVJ  H5   H  HCH2  0   0.214   5.8786   4.4649  -0.4281
 JVJ  H6   H  HCR6  0   0.247   4.2304   2.0855   1.9282
 JVJ  H7   H  HCR6  0   0.248   1.9424   1.2673   1.6119
 JVJ  H8   H  HCR6  0   0.247   1.4037   4.0255  -1.6166
 JVJ  H9   H  HCR6  0   0.246   3.7025   4.8250  -1.3093
 JVJ  H10  H  HCR6  0   0.254  -0.4476  -1.5271   1.1468
 JVJ  H11  H  HCR6  0   0.251   1.0838  -3.4225   1.1443
 JVJ  H12  H  HCR5  0   0.289   2.4096  -5.3338   0.8867
 JVJ  H13  H  HCR5  0   0.288   6.0351  -5.5187  -1.0012
 JVJ  H14  H  HCR5  0   0.266   5.1269  -3.0201  -1.5590
 JVJ  H15  H  HCR6  0   0.254   3.5454  -1.4091  -1.7373
 JVJ  H16  H  HCR6  0   0.258   2.0388   0.4956  -1.6922
 JVJ  H17  H  HCR6  0   0.276  -2.8091   3.5065  -0.5982
 JVJ  H18  H  HCH2  0   0.235  -3.7074  -0.8409  -1.1556
 JVJ  H19  H  HCH2  0   0.223  -3.7684  -0.7257   0.6055
 JVJ  H20  H  HCH1  0   0.229  -5.9966   0.1157  -1.3031
 JVJ  H21  H  HCH2  0   0.231  -5.6986  -2.3188  -1.2734
 JVJ  H22  H  HCH2  0   0.215  -5.6789  -2.3324   0.4862
 JVJ  H23  H  HCH2  0   0.214  -8.0217  -1.5295  -1.2980
 JVJ  H24  H  HCH2  0   0.235  -7.9109  -2.9825  -0.3216
 JVJ  H25  H  HNH1  0   0.337  -7.9803  -1.6725   1.6103
 JVJ  H27  H  HCH2  0   0.214  -8.2517   0.6710  -0.0964
 JVJ  H28  H  HCH2  0   0.234  -8.2892   0.6416   1.6568
 JVJ  H29  H  HCH2  0   0.211  -5.9131  -0.0174   1.7452
 JVJ  H30  H  HCH2  0   0.232  -6.0973   1.4425   0.7824

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
 JVJ  N16  C15  single    1.454  0.020  1.454
 JVJ  N16  C17  single    1.454  0.020  1.454
 JVJ  C15  C14  single    1.528  0.020  1.528
 JVJ  C17  C18  single    1.527  0.020  1.527
 JVJ  C14  C13  single    1.528  0.020  1.528
 JVJ  C18  C13  single    1.529  0.020  1.529
 JVJ  C13  C12  single    1.515  0.020  1.515
 JVJ  C12  O11  single    1.429  0.020  1.429
 JVJ  O11  C10  single    1.326  0.020  1.326
 JVJ  C10  N19  aromatic  1.309  0.020  1.309
 JVJ  C10  C9   aromatic  1.404  0.020  1.404
 JVJ  N19  C20  aromatic  1.336  0.020  1.336
 JVJ  C9   N8   aromatic  1.310  0.020  1.310
 JVJ  C22  C23  aromatic  1.384  0.020  1.384
 JVJ  C22  C21  aromatic  1.392  0.020  1.392
 JVJ  C23  C24  aromatic  1.396  0.020  1.396
 JVJ  C20  C21  single    1.476  0.020  1.476
 JVJ  C20  C7   aromatic  1.398  0.020  1.398
 JVJ  C29  O28  aromatic  1.344  0.020  1.344
 JVJ  C29  C25  aromatic  1.361  0.020  1.361
 JVJ  C21  C31  aromatic  1.395  0.020  1.395
 JVJ  N8   C7   aromatic  1.338  0.020  1.338
 JVJ  C7   C6   single    1.477  0.020  1.477
 JVJ  C24  C25  single    1.462  0.020  1.462
 JVJ  C24  C30  aromatic  1.397  0.020  1.397
 JVJ  O28  C27  aromatic  1.349  0.020  1.349
 JVJ  C25  C26  aromatic  1.436  0.020  1.436
 JVJ  C31  C30  aromatic  1.383  0.020  1.383
 JVJ  C6   C32  aromatic  1.394  0.020  1.394
 JVJ  C6   C5   aromatic  1.393  0.020  1.393
 JVJ  C27  C26  aromatic  1.350  0.020  1.350
 JVJ  C32  C33  aromatic  1.386  0.020  1.386
 JVJ  C5   C4   aromatic  1.386  0.020  1.386
 JVJ  C33  C3   aromatic  1.393  0.020  1.393
 JVJ  C4   C3   aromatic  1.393  0.020  1.393
 JVJ  C3   C2   single    1.508  0.020  1.508
 JVJ  C2   N1   single    1.452  0.020  1.452
 JVJ  N1   H1   single    0.890  0.020  1.040
 JVJ  N1   H2   single    0.890  0.020  1.040
 JVJ  C2   H4   single    0.970  0.020  1.090
 JVJ  C2   H5   single    0.970  0.020  1.090
 JVJ  C33  H6   single    0.930  0.020  1.080
 JVJ  C32  H7   single    0.930  0.020  1.080
 JVJ  C5   H8   single    0.930  0.020  1.080
 JVJ  C4   H9   single    0.930  0.020  1.080
 JVJ  C31  H10  single    0.930  0.020  1.080
 JVJ  C30  H11  single    0.930  0.020  1.080
 JVJ  C29  H12  single    0.930  0.020  1.080
 JVJ  C27  H13  single    0.930  0.020  1.080
 JVJ  C26  H14  single    0.930  0.020  1.080
 JVJ  C23  H15  single    0.930  0.020  1.080
 JVJ  C22  H16  single    0.930  0.020  1.080
 JVJ  C9   H17  single    0.930  0.020  1.080
 JVJ  C12  H18  single    0.970  0.020  1.090
 JVJ  C12  H19  single    0.970  0.020  1.090
 JVJ  C13  H20  single    0.970  0.020  1.090
 JVJ  C18  H21  single    0.970  0.020  1.090
 JVJ  C18  H22  single    0.970  0.020  1.090
 JVJ  C17  H23  single    0.970  0.020  1.090
 JVJ  C17  H24  single    0.970  0.020  1.090
 JVJ  N16  H25  single    0.890  0.020  1.040
 JVJ  C15  H27  single    0.970  0.020  1.090
 JVJ  C15  H28  single    0.970  0.020  1.090
 JVJ  C14  H29  single    0.970  0.020  1.090
 JVJ  C14  H30  single    0.970  0.020  1.090

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
 JVJ  H2   N1   H1   106.06  3.000
 JVJ  H2   N1   C2   109.12  3.000
 JVJ  H1   N1   C2   109.55  3.000
 JVJ  H5   C2   H4   105.67  3.000
 JVJ  H5   C2   C3   108.33  3.000
 JVJ  H4   C2   C3   108.43  3.000
 JVJ  H5   C2   N1   113.93  3.000
 JVJ  H4   C2   N1   107.72  3.000
 JVJ  C3   C2   N1   112.41  3.000
 JVJ  C4   C3   C33  118.18  3.000
 JVJ  C4   C3   C2   120.06  3.000
 JVJ  C33  C3   C2   121.74  3.000
 JVJ  H6   C33  C32  119.65  3.000
 JVJ  H6   C33  C3   119.48  3.000
 JVJ  C32  C33  C3   120.87  3.000
 JVJ  H7   C32  C6   119.89  3.000
 JVJ  H7   C32  C33  119.27  3.000
 JVJ  C6   C32  C33  120.84  3.000
 JVJ  C7   C6   C5   120.09  3.000
 JVJ  C5   C6   C32  118.40  3.000
 JVJ  C7   C6   C32  121.48  3.000
 JVJ  H8   C5   C4   119.69  3.000
 JVJ  H8   C5   C6   119.71  3.000
 JVJ  C4   C5   C6   120.59  3.000
 JVJ  H9   C4   C5   119.33  3.000
 JVJ  H9   C4   C3   119.56  3.000
 JVJ  C5   C4   C3   121.11  3.000
 JVJ  N8   C7   C20  119.54  3.000
 JVJ  N8   C7   C6   116.25  3.000
 JVJ  C20  C7   C6   124.21  3.000
 JVJ  N19  C20  C21  115.45  3.000
 JVJ  C21  C20  C7   124.03  3.000
 JVJ  N19  C20  C7   120.50  3.000
 JVJ  C22  C21  C31  118.40  3.000
 JVJ  C31  C21  C20  119.98  3.000
 JVJ  C22  C21  C20  121.57  3.000
 JVJ  H10  C31  C30  119.56  3.000
 JVJ  H10  C31  C21  119.61  3.000
 JVJ  C30  C31  C21  120.83  3.000
 JVJ  H11  C30  C24  120.30  3.000
 JVJ  H11  C30  C31  118.70  3.000
 JVJ  C24  C30  C31  121.00  3.000
 JVJ  C23  C24  C25  120.75  3.000
 JVJ  C25  C24  C30  121.36  3.000
 JVJ  C23  C24  C30  117.89  3.000
 JVJ  C26  C25  C29  105.11  3.000
 JVJ  C26  C25  C24  127.39  3.000
 JVJ  C29  C25  C24  127.50  3.000
 JVJ  H12  C29  O28  116.44  3.000
 JVJ  H12  C29  C25  132.86  3.000
 JVJ  O28  C29  C25  110.70  3.000
 JVJ  C27  O28  C29  107.52  3.000
 JVJ  H13  C27  C26  132.88  3.000
 JVJ  H13  C27  O28  116.84  3.000
 JVJ  C26  C27  O28  110.27  3.000
 JVJ  H14  C26  C27  125.89  3.000
 JVJ  H14  C26  C25  127.71  3.000
 JVJ  C27  C26  C25  106.40  3.000
 JVJ  H15  C23  C22  118.71  3.000
 JVJ  H15  C23  C24  120.15  3.000
 JVJ  C22  C23  C24  121.14  3.000
 JVJ  H16  C22  C23  119.04  3.000
 JVJ  H16  C22  C21  120.24  3.000
 JVJ  C23  C22  C21  120.72  3.000
 JVJ  C10  N19  C20  118.84  3.000
 JVJ  O11  C10  C9   117.97  3.000
 JVJ  C9   C10  N19  120.97  3.000
 JVJ  O11  C10  N19  121.05  3.000
 JVJ  H17  C9   N8   118.57  3.000
 JVJ  H17  C9   C10  121.21  3.000
 JVJ  N8   C9   C10  120.21  3.000
 JVJ  C9   N8   C7   119.62  3.000
 JVJ  C12  O11  C10  118.46  3.000
 JVJ  H19  C12  H18  107.52  3.000
 JVJ  H19  C12  C13  110.43  3.000
 JVJ  H18  C12  C13  110.63  3.000
 JVJ  H19  C12  O11  109.91  3.000
 JVJ  H18  C12  O11  109.77  3.000
 JVJ  C13  C12  O11  108.58  3.000
 JVJ  H20  C13  C14  108.61  3.000
 JVJ  H20  C13  C18  107.81  3.000
 JVJ  C14  C13  C18  109.76  3.000
 JVJ  H20  C13  C12  108.40  3.000
 JVJ  C18  C13  C12  109.18  3.000
 JVJ  C14  C13  C12  112.94  3.000
 JVJ  H22  C18  H21  106.88  3.000
 JVJ  H22  C18  C17  109.15  3.000
 JVJ  H21  C18  C17  109.71  3.000
 JVJ  H22  C18  C13  109.56  3.000
 JVJ  H21  C18  C13  110.42  3.000
 JVJ  C17  C18  C13  111.02  3.000
 JVJ  H24  C17  H23  106.60  3.000
 JVJ  H24  C17  N16  108.81  3.000
 JVJ  H23  C17  N16  107.97  3.000
 JVJ  H24  C17  C18  110.10  3.000
 JVJ  H23  C17  C18  109.08  3.000
 JVJ  N16  C17  C18  113.99  3.000
 JVJ  H25  N16  C15  108.82  3.000
 JVJ  H25  N16  C17  108.83  3.000
 JVJ  C15  N16  C17  111.48  3.000
 JVJ  H28  C15  H27  106.56  3.000
 JVJ  H28  C15  C14  110.12  3.000
 JVJ  H27  C15  C14  109.06  3.000
 JVJ  H28  C15  N16  108.74  3.000
 JVJ  H27  C15  N16  107.89  3.000
 JVJ  C14  C15  N16  114.18  3.000
 JVJ  H30  C14  H29  106.86  3.000
 JVJ  H30  C14  C15  109.46  3.000
 JVJ  H29  C14  C15  109.37  3.000
 JVJ  H30  C14  C13  110.99  3.000
 JVJ  H29  C14  C13  109.17  3.000
 JVJ  C15  C14  C13  110.91  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
 JVJ  CONST_01  C6   C32  C33  C3     0.00   0.0  0
 JVJ  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 JVJ  CONST_03  C7   C6   C32  C33  180.00   0.0  0
 JVJ  CONST_04  C5   C6   C32  C33    0.00   0.0  0
 JVJ  CONST_05  C5   C4   C3   C33    0.00   0.0  0
 JVJ  CONST_08  C4   C5   C6   C32    0.00   0.0  0
 JVJ  CONST_09  C4   C3   C33  C32    0.00   0.0  0
 JVJ  CONST_10  N19  C20  C7   C6   180.00   0.0  0
 JVJ  CONST_11  C21  C20  C7   C6     0.00   0.0  0
 JVJ  CONST_12  C9   N8   C7   C6   180.00   0.0  0
 JVJ  CONST_15  C7   C6   C5   C4   180.00   0.0  0
 JVJ  CONST_16  C10  N19  C20  C7     0.00   0.0  0
 JVJ  CONST_19  C10  C9   N8   C7     0.00   0.0  0
 JVJ  CONST_20  C9   C10  N19  C20    0.00   0.0  0
 JVJ  CONST_21  C23  C22  C21  C20  180.00   0.0  0
 JVJ  CONST_22  C30  C31  C21  C20  180.00   0.0  0
 JVJ  CONST_23  C9   N8   C7   C20    0.00   0.0  0
 JVJ  CONST_24  C24  C23  C22  C21    0.00   0.0  0
 JVJ  CONST_25  C10  N19  C20  C21  180.00   0.0  0
 JVJ  CONST_26  N8   C7   C20  C21  180.00   0.0  0
 JVJ  CONST_27  C24  C30  C31  C21    0.00   0.0  0
 JVJ  CONST_28  C23  C22  C21  C31    0.00   0.0  0
 JVJ  CONST_30  C23  C24  C30  C31    0.00   0.0  0
 JVJ  CONST_31  C25  C24  C30  C31  180.00   0.0  0
 JVJ  CONST_32  C22  C23  C24  C30    0.00   0.0  0
 JVJ  CONST_33  C29  C25  C24  C30    0.00   0.0  0
 JVJ  CONST_34  C26  C25  C24  C30  180.00   0.0  0
 JVJ  CONST_35  C22  C21  C31  C30    0.00   0.0  0
 JVJ  CONST_36  O28  C29  C25  C24  180.00   0.0  0
 JVJ  CONST_37  C27  C26  C25  C24  180.00   0.0  0
 JVJ  CONST_38  C27  O28  C29  C25    0.00   0.0  0
 JVJ  CONST_39  C22  C23  C24  C25  180.00   0.0  0
 JVJ  CONST_40  O28  C27  C26  C25    0.00   0.0  0
 JVJ  CONST_41  C26  C27  O28  C29    0.00   0.0  0
 JVJ  CONST_42  C23  C24  C25  C29  180.00   0.0  0
 JVJ  CONST_43  C27  C26  C25  C29    0.00   0.0  0
 JVJ  CONST_44  C26  C25  C29  O28    0.00   0.0  0
 JVJ  CONST_45  C23  C24  C25  C26    0.00   0.0  0
 JVJ  CONST_47  N8   C9   C10  N19    0.00   0.0  0
 JVJ  CONST_48  N8   C7   C20  N19    0.00   0.0  0
 JVJ  CONST_49  C32  C33  C3   C2   180.00   0.0  0
 JVJ  CONST_50  C5   C4   C3   C2   180.00   0.0  0
 JVJ  CONST_51  O11  C10  N19  C20  180.00   0.0  0
 JVJ  CONST_52  O11  C10  C9   N8   180.00   0.0  0
 JVJ  CONST_53  H7   C32  C33  C3   180.00   0.0  0
 JVJ  CONST_54  H8   C5   C4   C3   180.00   0.0  0
 JVJ  CONST_55  H9   C4   C3   C33  180.00   0.0  0
 JVJ  CONST_56  H6   C33  C32  C6   180.00   0.0  0
 JVJ  CONST_57  H17  C9   N8   C7   180.00   0.0  0
 JVJ  CONST_58  H16  C22  C21  C20    0.00   0.0  0
 JVJ  CONST_59  H10  C31  C21  C20    0.00   0.0  0
 JVJ  CONST_60  H15  C23  C22  C21  180.00   0.0  0
 JVJ  CONST_61  H11  C30  C31  C21  180.00   0.0  0
 JVJ  CONST_62  H12  C29  C25  C24    0.00   0.0  0
 JVJ  CONST_63  H14  C26  C25  C24    0.00   0.0  0
 JVJ  CONST_64  H13  C27  C26  C25  180.00   0.0  0
 JVJ  Var_01    N16  C15  C14  C13   54.16  30.0  1
 JVJ  Var_02    N16  C17  C18  C13  -54.32  30.0  1
 JVJ  Var_03    C15  N16  C17  C18   53.57  30.0  1
 JVJ  Var_04    C14  C15  N16  C17  -53.56  30.0  1
 JVJ  Var_05    C33  C3   C2   N1    28.61  30.0  1
 JVJ  Var_06    C13  C12  O11  C10  179.93  30.0  2
 JVJ  Var_07    H1   N1   C2   C3    68.86  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
 JVJ  chir_01  C13  C14  C18  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
 JVJ  plan-1  C24  0.020
 JVJ  plan-1  C25  0.020
 JVJ  plan-1  C29  0.020
 JVJ  plan-1  O28  0.020
 JVJ  plan-1  C27  0.020
 JVJ  plan-1  C26  0.020
 JVJ  plan-1  H12  0.020
 JVJ  plan-1  H13  0.020
 JVJ  plan-1  H14  0.020
 JVJ  plan-2  C2   0.020
 JVJ  plan-2  C3   0.020
 JVJ  plan-2  C33  0.020
 JVJ  plan-2  C32  0.020
 JVJ  plan-2  C6   0.020
 JVJ  plan-2  C5   0.020
 JVJ  plan-2  C4   0.020
 JVJ  plan-2  C7   0.020
 JVJ  plan-2  H6   0.020
 JVJ  plan-2  H7   0.020
 JVJ  plan-2  H8   0.020
 JVJ  plan-2  H9   0.020
 JVJ  plan-3  C20  0.020
 JVJ  plan-3  C21  0.020
 JVJ  plan-3  C31  0.020
 JVJ  plan-3  C30  0.020
 JVJ  plan-3  C24  0.020
 JVJ  plan-3  C25  0.020
 JVJ  plan-3  C23  0.020
 JVJ  plan-3  C22  0.020
 JVJ  plan-3  H10  0.020
 JVJ  plan-3  H11  0.020
 JVJ  plan-3  H15  0.020
 JVJ  plan-3  H16  0.020
 JVJ  plan-4  C6   0.020
 JVJ  plan-4  C7   0.020
 JVJ  plan-4  C20  0.020
 JVJ  plan-4  C21  0.020
 JVJ  plan-4  N19  0.020
 JVJ  plan-4  C10  0.020
 JVJ  plan-4  C9   0.020
 JVJ  plan-4  N8   0.020
 JVJ  plan-4  O11  0.020
 JVJ  plan-4  H17  0.020

