# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 15:44:33 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
#
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
 B45  B45  5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one  ligand  63  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_B45
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
 B45  C6    C   CR16  0  -0.263  -2.5251  -5.1825   0.0065
 B45  C21   C   CR16  0  -0.278   0.2060   3.8404  -1.5916
 B45  C22   C   CR16  0  -0.392   0.2749   5.2178  -1.7252
 B45  C1    C   CR16  0  -0.225  -2.5003  -4.5480  -1.2259
 B45  C5    C   CR16  0  -0.225  -2.5473  -4.4521   1.1845
 B45  C17   C   CR16  0  -0.380   1.1338   1.0531  -0.2075
 B45  C19   C   CR16  0  -0.431  -0.0754  -1.0048  -0.1198
 B45  C24   C   CR16  0  -0.357  -0.1190   5.4412   0.6519
 B45  C20   C   CR6   0   0.084  -0.0236   3.2323  -0.3598
 B45  C16   C   CR6   0   0.077  -0.0620   1.7529  -0.2573
 B45  C18   C   CR6   0   0.231   1.1397  -0.3366  -0.1378
 B45  C13   C   CR66  0  -0.061  -1.2831   1.0809  -0.2409
 B45  C14   C   CR66  0   0.415  -1.2813  -0.3078  -0.1717
 B45  C3    C   CR6   0   0.408  -2.5224  -2.4026  -0.1036
 B45  C23   C   CR6   0   0.525   0.1100   5.9916  -0.5936
 B45  C2    C   CR6   0  -0.071  -2.4997  -3.1640  -1.2680
 B45  C4    C   CR6   0  -0.075  -2.5463  -3.0687   1.1174
 B45  C25   C   CR6   0  -0.086  -0.1808   4.0595   0.7485
 B45  C10   C   CR6   0   0.672  -3.7347  -0.3684  -0.2394
 B45  C12   C   C     0  -0.255  -2.5683   1.8475  -0.3108
 B45  C29   C   CH2   0  -0.410   3.2844  -0.8846  -1.3381
 B45  C33   C   CH2   0  -0.406   3.2623  -0.7599   1.1518
 B45  C30   C   CH2   0  -0.279   4.6032  -1.6363  -1.2369
 B45  C32   C   CH2   0  -0.286   4.5855  -1.5132   1.1551
 B45  C28   C   CH1   0  -0.361   2.4338  -1.1054  -0.0864
 B45  C35   C   CH3   0  -0.664   7.5709  -0.9423   0.9513
 B45  C36   C   CH3   0  -0.678   6.8691  -3.2303   0.1780
 B45  N11   N   NR16  0  -0.673  -3.7141   0.9690  -0.3181
 B45  N9    N   NR6   0  -0.694  -2.5019  -0.9968  -0.1610
 B45  N31   N   NT    0  -0.418   5.3388  -1.2392  -0.0527
 B45  F27   F   F     0  -0.308   0.1762   7.3244  -0.6996
 B45  CL8   CL  CL    0  -0.091  -2.4638  -2.3518  -2.7868
 B45  CL7   CL  CL    0  -0.090  -2.5691  -2.1389   2.5674
 B45  CL26  CL  CL    0  -0.106  -0.4539   3.3566   2.3051
 B45  H6    H   HCR6  0   0.285  -2.5262  -6.2628   0.0499
 B45  H21   H   HCR6  0   0.275   0.3354   3.2165  -2.4662
 B45  H22   H   HCR6  0   0.289   0.4564   5.6761  -2.6878
 B45  H1    H   HCR6  0   0.291  -2.4824  -5.1240  -2.1402
 B45  H5    H   HCR6  0   0.291  -2.5678  -4.9528   2.1422
 B45  H17   H   HCR6  0   0.246   2.0635   1.6090  -0.2225
 B45  H19   H   HCR6  0   0.269  -0.0690  -2.0863  -0.0692
 B45  H24   H   HCR6  0   0.304  -0.2396   6.0730   1.5216
 B45  H12   H   H     0   0.253  -2.6471   2.5325   0.5388
 B45  H12A  H   H     0   0.261  -2.5848   2.4686  -1.2110
 B45  H29   H   HCH2  0   0.220   3.4876   0.1827  -1.4665
 B45  H29A  H   HCH2  0   0.235   2.7442  -1.2204  -2.2265
 B45  H33   H   HCH2  0   0.234   2.7055  -1.0042   2.0594
 B45  H33A  H   HCH2  0   0.220   3.4634   0.3151   1.1744
 B45  H30   H   HCH2  0   0.186   4.3967  -2.7208  -1.2657
 B45  H30A  H   HCH2  0   0.231   5.2138  -1.4156  -2.1166
 B45  H32   H   HCH2  0   0.237   5.1643  -1.1952   2.0240
 B45  H32A  H   HCH2  0   0.190   4.3829  -2.5898   1.2887
 B45  H28   H   HCH1  0   0.238   2.1878  -2.1728  -0.0355
 B45  H35   H   HCH3  0   0.229   8.6266  -1.1699   0.7987
 B45  H35A  H   HCH3  0   0.227   7.4345   0.1319   0.8213
 B45  H35B  H   HCH3  0   0.218   7.3364  -1.1921   1.9872
 B45  H36   H   HCH3  0   0.229   7.9059  -3.5331   0.0231
 B45  H36A  H   HCH3  0   0.218   6.5930  -3.5225   1.1930
 B45  H36B  H   HCH3  0   0.230   6.2539  -3.8064  -0.5146
 B45  H34   H   HCH1  0   0.220   7.1078  -1.4963  -1.0405
 B45  HN11  H   HNR6  0   0.412  -4.6195   1.4069  -0.3793
 B45  O15   O   O     0  -0.508  -4.7625  -1.0267  -0.2382
 B45  C34   C   CH1   0  -0.081   6.7174  -1.7226  -0.0425

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
 B45  C5   C6    aromatic  1.386  0.020  1.386
 B45  C1   C6    aromatic  1.386  0.020  1.386
 B45  C6   H6    single    0.930  0.020  1.080
 B45  C22  C21   aromatic  1.386  0.020  1.386
 B45  C21  C20   aromatic  1.393  0.020  1.393
 B45  C21  H21   single    0.930  0.020  1.080
 B45  C23  C22   aromatic  1.381  0.020  1.381
 B45  C22  H22   single    0.930  0.020  1.080
 B45  C2   C1    aromatic  1.385  0.020  1.385
 B45  C1   H1    single    0.930  0.020  1.080
 B45  C4   C5    aromatic  1.385  0.020  1.385
 B45  C5   H5    single    0.930  0.020  1.080
 B45  C16  C17   aromatic  1.386  0.020  1.386
 B45  C17  C18   aromatic  1.391  0.020  1.391
 B45  C17  H17   single    0.930  0.020  1.080
 B45  C18  C19   aromatic  1.387  0.020  1.387
 B45  C14  C19   aromatic  1.394  0.020  1.394
 B45  C19  H19   single    0.930  0.020  1.080
 B45  C23  C24   aromatic  1.381  0.020  1.381
 B45  C24  C25   aromatic  1.386  0.020  1.386
 B45  C24  H24   single    0.930  0.020  1.080
 B45  C25  C20   aromatic  1.392  0.020  1.392
 B45  C20  C16   single    1.483  0.020  1.483
 B45  C16  C13   aromatic  1.394  0.020  1.394
 B45  C18  C28   single    1.506  0.020  1.506
 B45  C12  C13   single    1.498  0.020  1.498
 B45  C13  C14   aromatic  1.390  0.020  1.390
 B45  C14  N9    single    1.402  0.020  1.402
 B45  N9   C3    single    1.407  0.020  1.407
 B45  C3   C4    aromatic  1.391  0.020  1.391
 B45  C3   C2    aromatic  1.391  0.020  1.391
 B45  F27  C23   single    1.339  0.020  1.339
 B45  CL8  C2    single    1.723  0.020  1.723
 B45  CL7  C4    single    1.723  0.020  1.723
 B45  C25  CL26  single    1.730  0.020  1.730
 B45  N11  C10   single    1.340  0.020  1.340
 B45  C10  N9    single    1.386  0.020  1.386
 B45  C10  O15   double    1.221  0.020  1.221
 B45  C12  N11   single    1.444  0.020  1.444
 B45  C12  H12   single    0.970  0.020  1.090
 B45  C12  H12A  single    0.970  0.020  1.090
 B45  C29  C30   single    1.521  0.020  1.521
 B45  C29  C28   single    1.529  0.020  1.529
 B45  C29  H29   single    0.970  0.020  1.090
 B45  C29  H29A  single    0.970  0.020  1.090
 B45  C33  C32   single    1.523  0.020  1.523
 B45  C33  C28   single    1.529  0.020  1.529
 B45  C33  H33   single    0.970  0.020  1.090
 B45  C33  H33A  single    0.970  0.020  1.090
 B45  N31  C30   single    1.450  0.020  1.450
 B45  C30  H30   single    0.970  0.020  1.090
 B45  C30  H30A  single    0.970  0.020  1.090
 B45  N31  C32   single    1.450  0.020  1.450
 B45  C32  H32   single    0.970  0.020  1.090
 B45  C32  H32A  single    0.970  0.020  1.090
 B45  C28  H28   single    0.970  0.020  1.090
 B45  C35  C34   single    1.525  0.020  1.525
 B45  C35  H35   single    0.970  0.020  1.090
 B45  C35  H35A  single    0.970  0.020  1.090
 B45  C35  H35B  single    0.970  0.020  1.090
 B45  C34  C36   single    1.531  0.020  1.531
 B45  C36  H36   single    0.970  0.020  1.090
 B45  C36  H36A  single    0.970  0.020  1.090
 B45  C36  H36B  single    0.970  0.020  1.090
 B45  N31  C34   single    1.461  0.020  1.461
 B45  C34  H34   single    0.970  0.020  1.090
 B45  N11  HN11  single    0.860  0.020  1.020

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
 B45  H6    C6   C5    119.50  3.000
 B45  H6    C6   C1    119.54  3.000
 B45  C5    C6   C1    120.97  3.000
 B45  H21   C21  C20   118.86  3.000
 B45  H21   C21  C22   119.29  3.000
 B45  C20   C21  C22   121.84  3.000
 B45  H22   C22  C23   120.80  3.000
 B45  H22   C22  C21   121.02  3.000
 B45  C23   C22  C21   118.17  3.000
 B45  H1    C1   C2    120.46  3.000
 B45  H1    C1   C6    120.56  3.000
 B45  C2    C1   C6    118.98  3.000
 B45  H5    C5   C4    120.37  3.000
 B45  H5    C5   C6    120.61  3.000
 B45  C4    C5   C6    119.02  3.000
 B45  H17   C17  C18   120.63  3.000
 B45  H17   C17  C16   118.73  3.000
 B45  C18   C17  C16   120.64  3.000
 B45  H19   C19  C14   120.43  3.000
 B45  H19   C19  C18   118.47  3.000
 B45  C14   C19  C18   121.10  3.000
 B45  H24   C24  C25   121.40  3.000
 B45  H24   C24  C23   120.73  3.000
 B45  C25   C24  C23   117.87  3.000
 B45  C25   C20  C16   122.33  3.000
 B45  C16   C20  C21   120.06  3.000
 B45  C25   C20  C21   117.60  3.000
 B45  C13   C16  C20   120.29  3.000
 B45  C13   C16  C17   120.78  3.000
 B45  C20   C16  C17   118.92  3.000
 B45  C28   C18  C19   120.43  3.000
 B45  C28   C18  C17   121.01  3.000
 B45  C19   C18  C17   118.56  3.000
 B45  C12   C13  C14   120.97  3.000
 B45  C14   C13  C16   118.75  3.000
 B45  C12   C13  C16   120.28  3.000
 B45  N9    C14  C13   119.36  3.000
 B45  N9    C14  C19   120.48  3.000
 B45  C13   C14  C19   120.16  3.000
 B45  N9    C3   C4    120.96  3.000
 B45  C4    C3   C2    118.21  3.000
 B45  N9    C3   C2    120.82  3.000
 B45  F27   C23  C24   118.46  3.000
 B45  F27   C23  C22   119.15  3.000
 B45  C24   C23  C22   122.39  3.000
 B45  CL8   C2   C3    118.69  3.000
 B45  CL8   C2   C1    119.87  3.000
 B45  C3    C2   C1    121.43  3.000
 B45  CL7   C4   C3    118.72  3.000
 B45  CL7   C4   C5    119.89  3.000
 B45  C3    C4   C5    121.39  3.000
 B45  CL26  C25  C20   119.53  3.000
 B45  CL26  C25  C24   118.35  3.000
 B45  C20   C25  C24   122.12  3.000
 B45  O15   C10  N9    120.30  3.000
 B45  O15   C10  N11   123.46  3.000
 B45  N9    C10  N11   116.24  3.000
 B45  H12A  C12  H12   106.41  3.000
 B45  H12A  C12  N11   109.23  3.000
 B45  H12   C12  N11   109.12  3.000
 B45  H12A  C12  C13   110.00  3.000
 B45  H12   C12  C13   110.24  3.000
 B45  N11   C12  C13   111.69  3.000
 B45  H29A  C29  H29   107.23  3.000
 B45  H29A  C29  C28   110.25  3.000
 B45  H29   C29  C28   109.89  3.000
 B45  H29A  C29  C30   109.32  3.000
 B45  H29   C29  C30   109.20  3.000
 B45  C28   C29  C30   110.88  3.000
 B45  H33A  C33  H33   107.23  3.000
 B45  H33A  C33  C28   109.78  3.000
 B45  H33   C33  C28   110.25  3.000
 B45  H33A  C33  C32   109.05  3.000
 B45  H33   C33  C32   109.30  3.000
 B45  C28   C33  C32   111.15  3.000
 B45  H30A  C30  H30   106.36  3.000
 B45  H30A  C30  N31   108.58  3.000
 B45  H30   C30  N31   112.66  3.000
 B45  H30A  C30  C29   109.32  3.000
 B45  H30   C30  C29   108.75  3.000
 B45  N31   C30  C29   111.03  3.000
 B45  H32A  C32  H32   106.58  3.000
 B45  H32A  C32  N31   112.38  3.000
 B45  H32   C32  N31   109.43  3.000
 B45  H32A  C32  C33   108.87  3.000
 B45  H32   C32  C33   108.57  3.000
 B45  N31   C32  C33   110.87  3.000
 B45  H28   C28  C33   107.69  3.000
 B45  H28   C28  C29   107.65  3.000
 B45  C33   C28  C29   109.20  3.000
 B45  H28   C28  C18   107.80  3.000
 B45  C33   C28  C18   112.20  3.000
 B45  C29   C28  C18   112.10  3.000
 B45  H35B  C35  H35A  108.16  3.000
 B45  H35B  C35  H35   107.04  3.000
 B45  H35A  C35  H35   108.06  3.000
 B45  H35B  C35  C34   112.42  3.000
 B45  H35A  C35  C34   110.88  3.000
 B45  H35   C35  C34   110.12  3.000
 B45  H36B  C36  H36A  107.83  3.000
 B45  H36B  C36  H36   107.41  3.000
 B45  H36A  C36  H36   107.34  3.000
 B45  H36B  C36  C34   111.88  3.000
 B45  H36A  C36  C34   111.86  3.000
 B45  H36   C36  C34   110.30  3.000
 B45  HN11  N11  C12   116.68  3.000
 B45  HN11  N11  C10   115.06  3.000
 B45  C12   N11  C10   128.26  3.000
 B45  C10   N9   C3    116.25  3.000
 B45  C10   N9   C14   123.46  3.000
 B45  C3    N9   C14   120.27  3.000
 B45  C34   N31  C32   114.96  3.000
 B45  C34   N31  C30   113.20  3.000
 B45  C32   N31  C30   111.42  3.000
 B45  H34   C34  N31   105.17  3.000
 B45  H34   C34  C36   107.41  3.000
 B45  N31   C34  C36   114.85  3.000
 B45  H34   C34  C35   106.77  3.000
 B45  N31   C34  C35   111.31  3.000
 B45  C36   C34  C35   110.77  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
 B45  CONST_01  C3    C4   C5   C6      0.00   0.0  0
 B45  CONST_02  C3    C2   C1   C6      0.00   0.0  0
 B45  CONST_03  C24   C23  C22  C21     0.00   0.0  0
 B45  CONST_04  C24   C25  C20  C21     0.00   0.0  0
 B45  CONST_07  C25   C20  C21  C22     0.00   0.0  0
 B45  CONST_08  C16   C20  C21  C22   180.00   0.0  0
 B45  CONST_09  C25   C24  C23  C22     0.00   0.0  0
 B45  CONST_10  C4    C5   C6   C1      0.00   0.0  0
 B45  CONST_11  C4    C3   C2   C1      0.00   0.0  0
 B45  CONST_12  C2    C1   C6   C5      0.00   0.0  0
 B45  CONST_13  C2    C3   C4   C5      0.00   0.0  0
 B45  CONST_15  C14   C13  C16  C17     0.00   0.0  0
 B45  CONST_16  C14   C19  C18  C17     0.00   0.0  0
 B45  CONST_17  C16   C17  C18  C19     0.00   0.0  0
 B45  CONST_18  C16   C13  C14  C19     0.00   0.0  0
 B45  CONST_19  C16   C20  C25  C24   180.00   0.0  0
 B45  CONST_20  C23   C22  C21  C20     0.00   0.0  0
 B45  CONST_21  C23   C24  C25  C20     0.00   0.0  0
 B45  CONST_22  C18   C17  C16  C20   180.00   0.0  0
 B45  CONST_23  C14   C13  C16  C20   180.00   0.0  0
 B45  CONST_24  C13   C16  C17  C18     0.00   0.0  0
 B45  CONST_25  C13   C14  C19  C18     0.00   0.0  0
 B45  CONST_27  N9    C3   C2   C1    180.00   0.0  0
 B45  CONST_28  N9    C3   C4   C5    180.00   0.0  0
 B45  CONST_29  C12   C13  C16  C20     0.00   0.0  0
 B45  CONST_30  C28   C18  C17  C16   180.00   0.0  0
 B45  CONST_31  C28   C18  C19  C14   180.00   0.0  0
 B45  CONST_32  N11   C10  N9   C14     0.00   0.0  0
 B45  CONST_33  N11   C10  N9   C3    180.00   0.0  0
 B45  CONST_34  N9    C10  N11  C12     0.00   0.0  0
 B45  CONST_35  CL7   C4   C5   C6    180.00   0.0  0
 B45  CONST_36  CL8   C2   C1   C6    180.00   0.0  0
 B45  CONST_37  F27   C23  C22  C21   180.00   0.0  0
 B45  CONST_38  CL26  C25  C20  C21   180.00   0.0  0
 B45  CONST_39  CL26  C25  C20  C16     0.00   0.0  0
 B45  CONST_40  CL26  C25  C24  C23   180.00   0.0  0
 B45  CONST_41  CL7   C4   C3   C2    180.00   0.0  0
 B45  CONST_42  CL8   C2   C3   C4    180.00   0.0  0
 B45  CONST_43  F27   C23  C24  C25   180.00   0.0  0
 B45  CONST_44  CL7   C4   C3   N9      0.00   0.0  0
 B45  CONST_45  CL8   C2   C3   N9      0.00   0.0  0
 B45  CONST_46  O15   C10  N9   C14   180.00   0.0  0
 B45  CONST_47  O15   C10  N9   C3      0.00   0.0  0
 B45  CONST_48  O15   C10  N11  C12   180.00   0.0  0
 B45  CONST_49  H24   C24  C23  C22   180.00   0.0  0
 B45  CONST_50  H5    C5   C6   C1    180.00   0.0  0
 B45  CONST_51  H1    C1   C6   C5    180.00   0.0  0
 B45  CONST_52  H19   C19  C18  C17   180.00   0.0  0
 B45  CONST_53  H17   C17  C18  C19   180.00   0.0  0
 B45  CONST_54  H22   C22  C23  C24   180.00   0.0  0
 B45  CONST_55  H21   C21  C20  C16     0.00   0.0  0
 B45  CONST_56  H6    C6   C1   C2    180.00   0.0  0
 B45  CONST_57  HN11  N11  C10  N9    180.00   0.0  0
 B45  Var_01    C4    C3   N9   C14    89.82  30.0  2
 B45  Var_02    C32   N31  C30  C29    60.13  30.0  1
 B45  Var_03    C30   N31  C32  C33   -59.82  30.0  1
 B45  Var_04    N31   C30  C29  C28   -57.02  30.0  1
 B45  Var_05    N31   C32  C33  C28    56.67  30.0  1
 B45  Var_06    H12   C12  C13  C16   -60.10  30.0  1
 B45  Var_07    C35   C34  N31  C30   161.82  30.0  3
 B45  Var_08    H35   C35  C34  N31  -168.25  30.0  3
 B45  Var_09    H36   C36  C34  N31   171.49  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
 B45  chir_01  C28  C18  C29  C33  negativ

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
 B45  plan-1  C21   0.020
 B45  plan-1  C22   0.020
 B45  plan-1  C24   0.020
 B45  plan-1  C20   0.020
 B45  plan-1  C16   0.020
 B45  plan-1  C23   0.020
 B45  plan-1  C25   0.020
 B45  plan-1  F27   0.020
 B45  plan-1  CL26  0.020
 B45  plan-1  H21   0.020
 B45  plan-1  H22   0.020
 B45  plan-1  H24   0.020
 B45  plan-2  C6    0.020
 B45  plan-2  C1    0.020
 B45  plan-2  C5    0.020
 B45  plan-2  C3    0.020
 B45  plan-2  C2    0.020
 B45  plan-2  C4    0.020
 B45  plan-2  N9    0.020
 B45  plan-2  CL8   0.020
 B45  plan-2  CL7   0.020
 B45  plan-2  H6    0.020
 B45  plan-2  H1    0.020
 B45  plan-2  H5    0.020
 B45  plan-3  C17   0.020
 B45  plan-3  C19   0.020
 B45  plan-3  C20   0.020
 B45  plan-3  C16   0.020
 B45  plan-3  C18   0.020
 B45  plan-3  C13   0.020
 B45  plan-3  C14   0.020
 B45  plan-3  C3    0.020
 B45  plan-3  C10   0.020
 B45  plan-3  C12   0.020
 B45  plan-3  C28   0.020
 B45  plan-3  N11   0.020
 B45  plan-3  N9    0.020
 B45  plan-3  H17   0.020
 B45  plan-3  H19   0.020
 B45  plan-3  HN11  0.020
 B45  plan-3  O15   0.020

