# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:54:40 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: {[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)biphenyl-3-yl]oxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1n(nc(c2ccccc2)c1c3ccccc3)c4ccccc4c5cccc(OCC(O)=O)c5
#
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
 T4B  T4B  '{[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)biphenyl-3-yl]oxy}acetic acid'  ligand  61  36  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T4B
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
 T4B  C1    C  CR16   0  -0.267   0.7092  -3.6610   7.9365
 T4B  C2    C  C      0   0.103   4.1220  -2.0860   7.5260
 T4B  C3    C  C1     0  -0.422   4.5956  -2.3765   6.2471
 T4B  C7    C  CR16   0  -0.321   3.1335  -3.5762   9.2800
 T4B  C8    C  CR16   0  -0.230   2.0820  -4.3259   9.7893
 T4B  C9    C  CH2    0  -0.340   5.5458  -2.8151   3.6292
 T4B  C10   C  C      0   0.402   6.0480  -2.7025   2.1809
 T4B  C11   C  C      0   0.413   5.5602  -1.5678   5.6547
 T4B  C12   C  C1     0  -0.357   6.0964  -0.4996   6.3804
 T4B  C13   C  C1     0  -0.228   5.6604  -0.2510   7.6682
 T4B  C14   C  C1     0  -0.322   4.6684  -1.0337   8.2482
 T4B  C15   C  CH3    0  -0.658   0.0866  -4.6321   4.4558
 T4B  C16   C  CR6    0   0.006   1.8188  -1.5159   2.6874
 T4B  C19   C  CR5    0  -0.223   1.6927  -1.5259   4.1505
 T4B  C20   C  CR5    0   0.420   1.5686  -2.6359   4.9626
 T4B  C21   C  CH2    0  -0.539   1.5031  -4.0830   4.6136
 T4B  C22   C  CR16   0  -0.221   3.1219  -1.0078   0.7143
 T4B  C24   C  CR16   0  -0.246   3.0554   3.0944   5.3007
 T4B  C27   C  CR6    0   0.036   2.0117   0.9864   4.7506
 T4B  C30   C  CR16   0  -0.321   0.8252  -2.0467   1.8655
 T4B  C     C  CR16   0  -0.271   0.8709  -4.3756   9.1149
 T4B  C4    C  CR16   0  -0.301   1.3677   1.6035   3.6788
 T4B  C5    C  CR6    0   0.251   1.7659  -2.9223   7.4281
 T4B  C6    C  CR6    0   0.082   3.0012  -2.8754   8.0850
 T4B  O     O  OC    -1  -0.621   5.8996  -3.7444   1.5144
 T4B  O1    O  O      0  -0.596   6.5124  -1.6149   1.8079
 T4B  O2    O  O2     0  -0.467   6.0252  -1.7340   4.4060
 T4B  C17   C  CR16   0  -0.301   2.9667  -0.9909   2.0914
 T4B  N     N  NR5    0  -0.446   1.6005  -2.1696   6.2374
 T4B  N1    N  N      0  -0.299   1.7521  -0.8458   6.2977
 T4B  C18   C  CR5    0   0.301   1.8129  -0.4358   5.0474
 T4B  C23   C  CR16   0  -0.294   2.8598   1.7459   5.5583
 T4B  C25   C  CR16   0  -0.265   2.4085   3.7027   4.2319
 T4B  C26   C  CR16   0  -0.243   1.5648   2.9529   3.4223
 T4B  C28   C  CR16   0  -0.273   2.1257  -1.5391  -0.0951
 T4B  C29   C  CR16   0  -0.239   0.9762  -2.0583   0.4852
 T4B  H91   H  HCH2   0   0.229   5.8560  -3.7703   4.0683
 T4B  H92   H  HCH2   0   0.228   4.4481  -2.8151   3.5991
 T4B  H3    H  H      0   0.272   4.2009  -3.2358   5.7232
 T4B  H14   H  H      0   0.245   4.3016  -0.8060   9.2407
 T4B  H13   H  H      0   0.254   6.0858   0.5758   8.2226
 T4B  H12   H  H      0   0.256   6.8527   0.1273   5.9240
 T4B  H1    H  HCR6   0   0.274  -0.2444  -3.6598   7.4251
 T4B  H     H  HCR6   0   0.267   0.0482  -4.9563   9.5093
 T4B  H8    H  HCR6   0   0.265   2.2116  -4.8733  10.7135
 T4B  H7    H  HCR6   0   0.261   4.0795  -3.5510   9.8063
 T4B  H4    H  HCR6   0   0.249   0.7010   1.0309   3.0468
 T4B  H26   H  HCR6   0   0.255   1.0553   3.4207   2.5899
 T4B  H25   H  HCR6   0   0.256   2.5636   4.7545   4.0291
 T4B  H24   H  HCR6   0   0.254   3.7203   3.6710   5.9309
 T4B  H23   H  HCR6   0   0.261   3.3802   1.2658   6.3778
 T4B  H17   H  HCR6   0   0.249   3.7565  -0.5845   2.7104
 T4B  H22   H  HCR6   0   0.248   4.0333  -0.6207   0.2786
 T4B  H28   H  HCR6   0   0.252   2.2466  -1.5526  -1.1707
 T4B  H29   H  HCR6   0   0.253   0.1921  -2.4727  -0.1357
 T4B  H30   H  HCR6   0   0.249  -0.0801  -2.4434   2.3072
 T4B  H211  H  HCH2   0   0.259   2.0450  -4.2257   3.6767
 T4B  H212  H  HCH2   0   0.257   2.0379  -4.6676   5.3666
 T4B  H151  H  HCH3   0   0.229  -0.4857  -4.5573   5.3793
 T4B  H152  H  HCH3   0   0.242   0.1222  -5.6835   4.1716
 T4B  H153  H  HCH3   0   0.235  -0.4624  -4.0955   3.6828

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
 T4B  C1   C5    aromatic  1.386  0.020  1.386
 T4B  C1   H1    single    0.930  0.020  1.080
 T4B  C1   C     aromatic  1.388  0.020  1.388
 T4B  C2   C3    aromatic  1.394  0.020  1.394
 T4B  C2   C14   aromatic  1.388  0.020  1.388
 T4B  C2   C6    single    1.480  0.020  1.480
 T4B  C3   C11   aromatic  1.391  0.020  1.391
 T4B  C3   H3    single    0.930  0.020  1.080
 T4B  C7   C8    aromatic  1.388  0.020  1.388
 T4B  C7   C6    aromatic  1.392  0.020  1.392
 T4B  C7   H7    single    0.930  0.020  1.080
 T4B  C8   C     aromatic  1.387  0.020  1.387
 T4B  C8   H8    single    0.930  0.020  1.080
 T4B  C9   C10   single    1.537  0.020  1.537
 T4B  C9   H91   single    0.970  0.020  1.090
 T4B  C9   H92   single    0.970  0.020  1.090
 T4B  C9   O2    single    1.415  0.020  1.415
 T4B  C10  O     deloc     1.246  0.020  1.246
 T4B  C10  O1    deloc     1.240  0.020  1.240
 T4B  C11  O2    single    1.343  0.020  1.343
 T4B  C11  C12   aromatic  1.398  0.020  1.398
 T4B  C12  C13   aromatic  1.382  0.020  1.382
 T4B  C12  H12   single    0.930  0.020  1.080
 T4B  C13  C14   aromatic  1.390  0.020  1.390
 T4B  C13  H13   single    0.930  0.020  1.080
 T4B  C14  H14   single    0.930  0.020  1.080
 T4B  C15  C21   single    1.527  0.020  1.527
 T4B  C15  H151  single    0.970  0.020  1.090
 T4B  C15  H152  single    0.970  0.020  1.090
 T4B  C15  H153  single    0.970  0.020  1.090
 T4B  C16  C19   single    1.469  0.020  1.469
 T4B  C16  C17   aromatic  1.396  0.020  1.396
 T4B  C16  C30   aromatic  1.394  0.020  1.394
 T4B  C19  C18   aromatic  1.417  0.020  1.417
 T4B  C19  C20   aromatic  1.381  0.020  1.381
 T4B  C20  N     aromatic  1.358  0.020  1.358
 T4B  C20  C21   single    1.490  0.020  1.490
 T4B  C21  H211  single    0.970  0.020  1.090
 T4B  C21  H212  single    0.970  0.020  1.090
 T4B  C22  C17   aromatic  1.386  0.020  1.386
 T4B  C22  H22   single    0.930  0.020  1.080
 T4B  C22  C28   aromatic  1.389  0.020  1.389
 T4B  C24  C25   aromatic  1.390  0.020  1.390
 T4B  C24  H24   single    0.930  0.020  1.080
 T4B  C24  C23   aromatic  1.387  0.020  1.387
 T4B  C27  C18   single    1.466  0.020  1.466
 T4B  C27  C4    aromatic  1.394  0.020  1.394
 T4B  C27  C23   aromatic  1.396  0.020  1.396
 T4B  C30  C29   aromatic  1.389  0.020  1.389
 T4B  C30  H30   single    0.930  0.020  1.080
 T4B  C    H     single    0.930  0.020  1.080
 T4B  C4   H4    single    0.930  0.020  1.080
 T4B  C4   C26   aromatic  1.388  0.020  1.388
 T4B  C5   C6    aromatic  1.400  0.020  1.400
 T4B  C5   N     single    1.418  0.020  1.418
 T4B  C17  H17   single    0.930  0.020  1.080
 T4B  N    N1    aromatic  1.334  0.020  1.334
 T4B  N1   C18   aromatic  1.317  0.020  1.317
 T4B  C23  H23   single    0.930  0.020  1.080
 T4B  C25  C26   aromatic  1.389  0.020  1.389
 T4B  C25  H25   single    0.930  0.020  1.080
 T4B  C26  H26   single    0.930  0.020  1.080
 T4B  C28  H28   single    0.930  0.020  1.080
 T4B  C28  C29   aromatic  1.388  0.020  1.388
 T4B  C29  H29   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
 T4B  H1    C1   C5    119.87  3.000
 T4B  H1    C1   C     120.30  3.000
 T4B  C5    C1   C     119.81  3.000
 T4B  C6    C2   C14   120.38  3.000
 T4B  C6    C2   C3    119.50  3.000
 T4B  C14   C2   C3    120.09  3.000
 T4B  H3    C3   C11   120.59  3.000
 T4B  H3    C3   C2    119.08  3.000
 T4B  C11   C3   C2    120.33  3.000
 T4B  H7    C7   C6    119.26  3.000
 T4B  H7    C7   C8    119.73  3.000
 T4B  C6    C7   C8    121.00  3.000
 T4B  H8    C8   C     120.12  3.000
 T4B  H8    C8   C7    119.73  3.000
 T4B  C     C8   C7    120.15  3.000
 T4B  H92   C9   H91   107.09  3.000
 T4B  H92   C9   O2    110.72  3.000
 T4B  H91   C9   O2    110.49  3.000
 T4B  O2    C9   C10   110.52  3.000
 T4B  H92   C9   C10   107.51  3.000
 T4B  H91   C9   C10   110.42  3.000
 T4B  O1    C10  O     128.12  3.000
 T4B  O1    C10  C9    118.04  3.000
 T4B  O     C10  C9    113.82  3.000
 T4B  O2    C11  C12   116.38  3.000
 T4B  C12   C11  C3    119.27  3.000
 T4B  O2    C11  C3    124.35  3.000
 T4B  H12   C12  C13   120.58  3.000
 T4B  H12   C12  C11   119.42  3.000
 T4B  C13   C12  C11   120.00  3.000
 T4B  H13   C13  C14   119.78  3.000
 T4B  H13   C13  C12   119.38  3.000
 T4B  C14   C13  C12   120.83  3.000
 T4B  H14   C14  C13   120.39  3.000
 T4B  H14   C14  C2    120.21  3.000
 T4B  C13   C14  C2    119.37  3.000
 T4B  H153  C15  H152  107.86  3.000
 T4B  H153  C15  H151  107.64  3.000
 T4B  H152  C15  H151  107.73  3.000
 T4B  H153  C15  C21   111.32  3.000
 T4B  H152  C15  C21   110.09  3.000
 T4B  H151  C15  C21   112.03  3.000
 T4B  C17   C16  C30   118.52  3.000
 T4B  C30   C16  C19   121.56  3.000
 T4B  C17   C16  C19   119.90  3.000
 T4B  C18   C19  C20   104.70  3.000
 T4B  C20   C19  C16   126.81  3.000
 T4B  C18   C19  C16   128.18  3.000
 T4B  N     C20  C21   123.67  3.000
 T4B  C21   C20  C19   130.30  3.000
 T4B  N     C20  C19   105.91  3.000
 T4B  H212  C21  H211  106.17  3.000
 T4B  H212  C21  C20   109.67  3.000
 T4B  H211  C21  C20   107.83  3.000
 T4B  H212  C21  C15   109.43  3.000
 T4B  H211  C21  C15   108.95  3.000
 T4B  C20   C21  C15   114.46  3.000
 T4B  H22   C22  C28   120.42  3.000
 T4B  C28   C22  C17   120.21  3.000
 T4B  H22   C22  C17   119.35  3.000
 T4B  H24   C24  C25   120.03  3.000
 T4B  H24   C24  C23   119.77  3.000
 T4B  C25   C24  C23   120.19  3.000
 T4B  C23   C27  C18   119.54  3.000
 T4B  C23   C27  C4    118.98  3.000
 T4B  C18   C27  C4    121.48  3.000
 T4B  H30   C30  C29   119.57  3.000
 T4B  H30   C30  C16   119.66  3.000
 T4B  C29   C30  C16   120.77  3.000
 T4B  H     C    C8    120.41  3.000
 T4B  H     C    C1    119.84  3.000
 T4B  C8    C    C1    119.75  3.000
 T4B  H4    C4   C26   119.60  3.000
 T4B  C26   C4   C27   120.45  3.000
 T4B  H4    C4   C27   119.94  3.000
 T4B  N     C5   C6    118.62  3.000
 T4B  N     C5   C1    120.13  3.000
 T4B  C6    C5   C1    121.24  3.000
 T4B  C5    C6   C7    118.03  3.000
 T4B  C5    C6   C2    120.58  3.000
 T4B  C7    C6   C2    121.38  3.000
 T4B  C11   O2   C9    119.19  3.000
 T4B  H17   C17  C22   119.40  3.000
 T4B  H17   C17  C16   119.80  3.000
 T4B  C22   C17  C16   120.78  3.000
 T4B  N1    N    C5    118.40  3.000
 T4B  N1    N    C20   112.70  3.000
 T4B  C5    N    C20   127.50  3.000
 T4B  C18   N1   N     105.74  3.000
 T4B  N1    C18  C27   120.02  3.000
 T4B  N1    C18  C19   110.94  3.000
 T4B  C27   C18  C19   129.02  3.000
 T4B  H23   C23  C27   119.25  3.000
 T4B  H23   C23  C24   120.26  3.000
 T4B  C27   C23  C24   120.49  3.000
 T4B  H25   C25  C26   120.16  3.000
 T4B  H25   C25  C24   120.19  3.000
 T4B  C26   C25  C24   119.65  3.000
 T4B  H26   C26  C25   120.06  3.000
 T4B  H26   C26  C4    119.71  3.000
 T4B  C25   C26  C4    120.23  3.000
 T4B  H28   C28  C29   120.21  3.000
 T4B  C29   C28  C22   119.56  3.000
 T4B  H28   C28  C22   120.24  3.000
 T4B  H29   C29  C28   120.21  3.000
 T4B  H29   C29  C30   119.64  3.000
 T4B  C28   C29  C30   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
 T4B  CONST_01  C2    C6   C5   C1   180.00   0.0  0
 T4B  CONST_02  C7    C6   C5   C1     0.00   0.0  0
 T4B  CONST_05  C7    C8   C    C1     0.00   0.0  0
 T4B  CONST_06  C12   C11  C3   C2     0.00   0.0  0
 T4B  CONST_07  C12   C13  C14  C2     0.00   0.0  0
 T4B  CONST_08  C8    C7   C6   C2   180.00   0.0  0
 T4B  CONST_09  N     C5   C6   C2     0.00   0.0  0
 T4B  CONST_10  C13   C14  C2   C3     0.00   0.0  0
 T4B  CONST_13  C13   C12  C11  C3     0.00   0.0  0
 T4B  CONST_15  N     C5   C6   C7   180.00   0.0  0
 T4B  CONST_16  C5    C6   C7   C8     0.00   0.0  0
 T4B  CONST_17  C5    C1   C    C8     0.00   0.0  0
 T4B  CONST_18  C14   C2   C3   C11    0.00   0.0  0
 T4B  CONST_19  C6    C2   C3   C11  180.00   0.0  0
 T4B  CONST_20  C14   C13  C12  C11    0.00   0.0  0
 T4B  CONST_21  C6    C2   C14  C13  180.00   0.0  0
 T4B  CONST_23  C27   C18  C19  C16    0.00   0.0  0
 T4B  CONST_24  N1    C18  C19  C16  180.00   0.0  0
 T4B  CONST_25  N     C20  C19  C16  180.00   0.0  0
 T4B  CONST_26  C28   C22  C17  C16    0.00   0.0  0
 T4B  CONST_27  C28   C29  C30  C16    0.00   0.0  0
 T4B  CONST_28  C22   C17  C16  C19  180.00   0.0  0
 T4B  CONST_29  C29   C30  C16  C19  180.00   0.0  0
 T4B  CONST_32  N     N1   C18  C19    0.00   0.0  0
 T4B  CONST_33  C5    N    C20  C19  180.00   0.0  0
 T4B  CONST_34  N1    N    C20  C19    0.00   0.0  0
 T4B  CONST_37  C27   C18  C19  C20  180.00   0.0  0
 T4B  CONST_38  N1    C18  C19  C20    0.00   0.0  0
 T4B  CONST_40  C18   N1   N    C20    0.00   0.0  0
 T4B  CONST_41  C30   C16  C17  C22    0.00   0.0  0
 T4B  CONST_42  C30   C29  C28  C22    0.00   0.0  0
 T4B  CONST_43  C4    C26  C25  C24    0.00   0.0  0
 T4B  CONST_44  C18   C27  C23  C24  180.00   0.0  0
 T4B  CONST_45  C4    C27  C23  C24    0.00   0.0  0
 T4B  CONST_46  N     N1   C18  C27  180.00   0.0  0
 T4B  CONST_47  C25   C26  C4   C27    0.00   0.0  0
 T4B  CONST_48  C25   C24  C23  C27    0.00   0.0  0
 T4B  CONST_50  C6    C5   C1   C      0.00   0.0  0
 T4B  CONST_51  N     C5   C1   C    180.00   0.0  0
 T4B  CONST_52  C6    C7   C8   C      0.00   0.0  0
 T4B  CONST_54  C18   N1   N    C5   180.00   0.0  0
 T4B  CONST_57  C29   C30  C16  C17    0.00   0.0  0
 T4B  CONST_58  C29   C28  C22  C17    0.00   0.0  0
 T4B  CONST_59  C18   C19  C20  N      0.00   0.0  0
 T4B  CONST_61  C26   C4   C27  C18  180.00   0.0  0
 T4B  CONST_62  C26   C25  C24  C23    0.00   0.0  0
 T4B  CONST_63  C26   C4   C27  C23    0.00   0.0  0
 T4B  CONST_64  O2    C11  C3   C2   180.00   0.0  0
 T4B  CONST_65  O2    C11  C12  C13  180.00   0.0  0
 T4B  CONST_66  C21   C20  C19  C16    0.00   0.0  0
 T4B  CONST_67  C18   C19  C20  C21  180.00   0.0  0
 T4B  CONST_68  C5    N    C20  C21    0.00   0.0  0
 T4B  CONST_69  N1    N    C20  C21  180.00   0.0  0
 T4B  CONST_70  H8    C8   C    C1   180.00   0.0  0
 T4B  CONST_71  H13   C13  C14  C2   180.00   0.0  0
 T4B  CONST_72  H7    C7   C6   C2     0.00   0.0  0
 T4B  CONST_73  H14   C14  C2   C3   180.00   0.0  0
 T4B  CONST_74  H12   C12  C11  C3   180.00   0.0  0
 T4B  CONST_75  H     C    C8   C7   180.00   0.0  0
 T4B  CONST_76  H1    C1   C    C8   180.00   0.0  0
 T4B  CONST_77  H3    C3   C11  C12  180.00   0.0  0
 T4B  CONST_78  H22   C22  C17  C16  180.00   0.0  0
 T4B  CONST_79  H29   C29  C30  C16  180.00   0.0  0
 T4B  CONST_80  H17   C17  C16  C19    0.00   0.0  0
 T4B  CONST_81  H30   C30  C16  C19    0.00   0.0  0
 T4B  CONST_82  H26   C26  C25  C24  180.00   0.0  0
 T4B  CONST_83  H24   C24  C23  C27  180.00   0.0  0
 T4B  CONST_84  H28   C28  C29  C30  180.00   0.0  0
 T4B  CONST_85  H23   C23  C27  C4   180.00   0.0  0
 T4B  CONST_86  H25   C25  C26  C4   180.00   0.0  0
 T4B  CONST_87  H4    C4   C27  C18    0.00   0.0  0
 T4B  Var_01    C12   C11  O2   C9   178.57  30.0  1
 T4B  Var_02    C19   C20  C21  C15  -93.61  30.0  1
 T4B  Var_03    H91   C9   O2   C11  -65.64  30.0  2
 T4B  Var_04    H151  C15  C21  C20  -61.89  30.0  3
 T4B  Var_05    O2    C9   C10  O    166.07  30.0  3

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
 T4B  plan-1  C16  0.020
 T4B  plan-1  C19  0.020
 T4B  plan-1  C20  0.020
 T4B  plan-1  C21  0.020
 T4B  plan-1  C27  0.020
 T4B  plan-1  C5   0.020
 T4B  plan-1  N    0.020
 T4B  plan-1  N1   0.020
 T4B  plan-1  C18  0.020
 T4B  plan-2  C1   0.020
 T4B  plan-2  C2   0.020
 T4B  plan-2  C7   0.020
 T4B  plan-2  C8   0.020
 T4B  plan-2  C    0.020
 T4B  plan-2  C5   0.020
 T4B  plan-2  C6   0.020
 T4B  plan-2  N    0.020
 T4B  plan-2  H1   0.020
 T4B  plan-2  H    0.020
 T4B  plan-2  H8   0.020
 T4B  plan-2  H7   0.020
 T4B  plan-3  C2   0.020
 T4B  plan-3  C3   0.020
 T4B  plan-3  C11  0.020
 T4B  plan-3  C12  0.020
 T4B  plan-3  C13  0.020
 T4B  plan-3  C14  0.020
 T4B  plan-3  C6   0.020
 T4B  plan-3  O2   0.020
 T4B  plan-3  H3   0.020
 T4B  plan-3  H14  0.020
 T4B  plan-3  H13  0.020
 T4B  plan-3  H12  0.020
 T4B  plan-4  C16  0.020
 T4B  plan-4  C19  0.020
 T4B  plan-4  C22  0.020
 T4B  plan-4  C30  0.020
 T4B  plan-4  C17  0.020
 T4B  plan-4  C28  0.020
 T4B  plan-4  C29  0.020
 T4B  plan-4  H17  0.020
 T4B  plan-4  H22  0.020
 T4B  plan-4  H28  0.020
 T4B  plan-4  H29  0.020
 T4B  plan-4  H30  0.020
 T4B  plan-5  C24  0.020
 T4B  plan-5  C27  0.020
 T4B  plan-5  C4   0.020
 T4B  plan-5  C18  0.020
 T4B  plan-5  C23  0.020
 T4B  plan-5  C25  0.020
 T4B  plan-5  C26  0.020
 T4B  plan-5  H4   0.020
 T4B  plan-5  H26  0.020
 T4B  plan-5  H25  0.020
 T4B  plan-5  H24  0.020
 T4B  plan-5  H23  0.020
 T4B  plan-6  C9   0.020
 T4B  plan-6  C10  0.020
 T4B  plan-6  O    0.020
 T4B  plan-6  O1   0.020

