# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:02:51 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4ccccc4F
#
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
 91D  91D  N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide  ligand  66  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_91D
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
 91D  C10   C   CR16  0  -0.240  -0.4369   2.1706   0.1896
 91D  C15   C   CH2   0  -0.322  -4.7100  -0.2383   1.3291
 91D  C17   C   C     0   0.567  -6.5593   0.3618  -0.2392
 91D  C21   C   CH2   0  -0.309  -4.4123   1.5289  -0.2825
 91D  C22   C   CH2   0  -0.337  -3.1407   0.8554  -0.7619
 91D  C24   C   CR6   0   0.587   0.4593  -1.8101   0.2372
 91D  C26   C   CH2   0  -0.218   2.0444  -3.6836   0.2182
 91D  C28   C   C     0   0.575   3.3152  -5.8561   0.2518
 91D  C02   C   CR6   0   0.537   3.4890   4.3987   0.5188
 91D  C03   C   CR16  0  -0.404   4.5400   5.2730   0.3314
 91D  C04   C   CR16  0  -0.243   5.1484   5.3251  -0.9155
 91D  C05   C   CR16  0  -0.258   4.7044   4.5061  -1.9446
 91D  C06   C   CR16  0  -0.258   3.6460   3.6356  -1.7269
 91D  C07   C   CR6   0  -0.166   3.0121   3.5728  -0.4885
 91D  C08   C   CR6   0   0.178   1.9026   2.6254  -0.2515
 91D  C09   C   CR6   0  -0.131   0.5883   3.0631   0.0188
 91D  C11   C   CR66  0  -0.059  -0.1938   0.7929   0.0884
 91D  C12   C   CR6   0   0.521  -1.1967  -0.2306   0.2453
 91D  N13   N   NT    0  -0.504  -2.5253   0.0953   0.3265
 91D  C14   C   CH2   0  -0.290  -3.4360  -0.9133   0.8454
 91D  N16   N   NT    0  -0.464  -5.3181   0.5422   0.2715
 91D  C18   C   CH2   0  -0.596  -7.4128  -0.7315   0.3756
 91D  C19   C   CH3   0  -0.650  -8.7848  -0.8435  -0.2654
 91D  O20   O   O     0  -0.502  -6.9840   1.0534  -1.1550
 91D  N23   N   N     0  -0.505  -0.8529  -1.4825   0.3614
 91D  N25   N   NH1   0  -0.670   0.7285  -3.1154   0.3952
 91D  C27   C   CH2   0  -0.653   1.9676  -5.1845   0.4354
 91D  N29   N   NT    0  -0.450   3.3386  -7.2020   0.3302
 91D  C30   C   CH3   0  -0.525   4.5602  -7.9381   0.0820
 91D  C31   C   CH3   0  -0.529   2.1667  -8.0247   0.5455
 91D  O32   O   O     0  -0.508   4.3234  -5.1902   0.0457
 91D  N33   N   N     0  -0.528   1.4441  -0.9858  -0.0453
 91D  C34   C   CR66  0   0.295   1.1232   0.3250  -0.0961
 91D  C35   C   CR16  0  -0.385   2.1469   1.2737  -0.2997
 91D  CL36  CL  CL    0  -0.126   0.2502   4.7596   0.1093
 91D  H1    H   HCR6  0   0.294  -1.4261   2.5362   0.4279
 91D  H2    H   HCH2  0   0.281  -5.3882  -0.9982   1.7055
 91D  H3    H   HCH2  0   0.251  -4.4696   0.4234   2.1675
 91D  H4    H   HCH2  0   0.249  -4.1756   2.2753   0.4833
 91D  H5    H   HCH2  0   0.273  -4.8887   2.0413  -1.1134
 91D  H6    H   HCH2  0   0.256  -3.3836   0.1742  -1.5880
 91D  H7    H   HCH2  0   0.278  -2.4593   1.6031  -1.1591
 91D  H8    H   HCH2  0   0.234   2.4202  -3.4655  -0.7847
 91D  H9    H   HCH2  0   0.237   2.7431  -3.2292   0.9230
 91D  H10   H   HCR6  0   0.282   4.8807   5.8964   1.1478
 91D  H11   H   HCR6  0   0.272   5.9740   6.0054  -1.0753
 91D  H12   H   HCR6  0   0.265   5.1796   4.5441  -2.9153
 91D  H13   H   HCR6  0   0.268   3.2951   2.9967  -2.5274
 91D  H14   H   HCH2  0   0.266  -2.9701  -1.4271   1.6841
 91D  H15   H   HCH2  0   0.233  -3.6748  -1.6675   0.0850
 91D  H16   H   HCH2  0   0.264  -6.8894  -1.6880   0.2915
 91D  H17   H   HCH2  0   0.268  -7.5187  -0.5464   1.4484
 91D  H18   H   HCH3  0   0.231  -9.3475  -1.6452   0.2121
 91D  H19   H   HCH3  0   0.227  -9.3603   0.0747  -0.1568
 91D  H20   H   HCH3  0   0.227  -8.7170  -1.0737  -1.3277
 91D  H21   H   HNH1  0   0.395  -0.0620  -3.7251   0.5244
 91D  H22   H   HCH2  0   0.284   1.5916  -5.3972   1.4401
 91D  H23   H   HCH2  0   0.279   1.2415  -5.6198  -0.2579
 91D  H24   H   HCH3  0   0.240   4.8741  -8.4757   0.9791
 91D  H25   H   HCH3  0   0.240   4.4016  -8.6698  -0.7123
 91D  H26   H   HCH3  0   0.257   5.3574  -7.2674  -0.2195
 91D  H27   H   HCH3  0   0.243   1.7374  -8.3723  -0.3974
 91D  H28   H   HCH3  0   0.254   2.4512  -8.8995   1.1290
 91D  H29   H   HCH3  0   0.262   1.3967  -7.5026   1.1047
 91D  H30   H   HCR6  0   0.262   3.1543   0.9147  -0.4691
 91D  F01   F   F     0  -0.302   2.9147   4.3273   1.7285

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
 91D  C21   C22  single    1.517  0.020  1.517
 91D  C21   N16  single    1.449  0.020  1.449
 91D  C18   C19  single    1.519  0.020  1.519
 91D  C18   C17  single    1.517  0.020  1.517
 91D  C22   N13  single    1.463  0.020  1.463
 91D  N16   C17  single    1.354  0.020  1.354
 91D  N16   C15  single    1.448  0.020  1.448
 91D  C17   O20  double    1.224  0.020  1.224
 91D  C06   C05  aromatic  1.388  0.020  1.388
 91D  C06   C07  aromatic  1.393  0.020  1.393
 91D  N13   C12  single    1.370  0.020  1.370
 91D  N13   C14  single    1.455  0.020  1.455
 91D  C05   C04  aromatic  1.388  0.020  1.388
 91D  C12   N23  aromatic  1.303  0.020  1.303
 91D  C12   C11  aromatic  1.441  0.020  1.441
 91D  N23   C24  aromatic  1.358  0.020  1.358
 91D  C10   C11  aromatic  1.403  0.020  1.403
 91D  C10   C09  aromatic  1.370  0.020  1.370
 91D  C11   C34  aromatic  1.410  0.020  1.410
 91D  C24   N25  single    1.342  0.020  1.342
 91D  C24   N33  aromatic  1.315  0.020  1.315
 91D  N25   C26  single    1.444  0.020  1.444
 91D  C15   C14  single    1.521  0.020  1.521
 91D  CL36  C09  single    1.732  0.020  1.732
 91D  C09   C08  aromatic  1.411  0.020  1.411
 91D  C34   N33  aromatic  1.350  0.020  1.350
 91D  C34   C35  aromatic  1.411  0.020  1.411
 91D  C08   C35  aromatic  1.374  0.020  1.374
 91D  C08   C07  single    1.478  0.020  1.478
 91D  C07   C02  aromatic  1.387  0.020  1.387
 91D  C26   C27  single    1.518  0.020  1.518
 91D  C04   C03  aromatic  1.388  0.020  1.388
 91D  C31   N29  single    1.448  0.020  1.448
 91D  C27   C28  single    1.517  0.020  1.517
 91D  C02   C03  aromatic  1.380  0.020  1.380
 91D  C02   F01  single    1.341  0.020  1.341
 91D  N29   C28  single    1.348  0.020  1.348
 91D  N29   C30  single    1.448  0.020  1.448
 91D  C28   O32  double    1.226  0.020  1.226
 91D  C10   H1   single    0.930  0.020  1.080
 91D  C15   H2   single    0.970  0.020  1.090
 91D  C15   H3   single    0.970  0.020  1.090
 91D  C21   H4   single    0.970  0.020  1.090
 91D  C21   H5   single    0.970  0.020  1.090
 91D  C22   H6   single    0.970  0.020  1.090
 91D  C22   H7   single    0.970  0.020  1.090
 91D  C26   H8   single    0.970  0.020  1.090
 91D  C26   H9   single    0.970  0.020  1.090
 91D  C03   H10  single    0.930  0.020  1.080
 91D  C04   H11  single    0.930  0.020  1.080
 91D  C05   H12  single    0.930  0.020  1.080
 91D  C06   H13  single    0.930  0.020  1.080
 91D  C14   H14  single    0.970  0.020  1.090
 91D  C14   H15  single    0.970  0.020  1.090
 91D  C18   H16  single    0.970  0.020  1.090
 91D  C18   H17  single    0.970  0.020  1.090
 91D  C19   H18  single    0.970  0.020  1.090
 91D  C19   H19  single    0.970  0.020  1.090
 91D  C19   H20  single    0.970  0.020  1.090
 91D  N25   H21  single    0.860  0.020  1.020
 91D  C27   H22  single    0.970  0.020  1.090
 91D  C27   H23  single    0.970  0.020  1.090
 91D  C30   H24  single    0.970  0.020  1.090
 91D  C30   H25  single    0.970  0.020  1.090
 91D  C30   H26  single    0.970  0.020  1.090
 91D  C31   H27  single    0.970  0.020  1.090
 91D  C31   H28  single    0.970  0.020  1.090
 91D  C31   H29  single    0.970  0.020  1.090
 91D  C35   H30  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
 91D  H1    C10  C11  120.44  3.000
 91D  H1    C10  C09  119.46  3.000
 91D  C11   C10  C09  120.08  3.000
 91D  H3    C15  H2   107.14  3.000
 91D  H3    C15  N16  109.01  3.000
 91D  H2    C15  N16  111.59  3.000
 91D  H3    C15  C14  109.14  3.000
 91D  H2    C15  C14  108.84  3.000
 91D  N16   C15  C14  111.02  3.000
 91D  O20   C17  C18  121.01  3.000
 91D  O20   C17  N16  121.68  3.000
 91D  C18   C17  N16  117.31  3.000
 91D  H5    C21  H4   107.95  3.000
 91D  H5    C21  N16  109.84  3.000
 91D  H4    C21  N16  109.38  3.000
 91D  H5    C21  C22  109.59  3.000
 91D  H4    C21  C22  110.02  3.000
 91D  N16   C21  C22  110.03  3.000
 91D  H7    C22  H6   106.90  3.000
 91D  H7    C22  N13  111.44  3.000
 91D  H6    C22  N13  109.29  3.000
 91D  H7    C22  C21  109.62  3.000
 91D  H6    C22  C21  109.13  3.000
 91D  N13   C22  C21  110.37  3.000
 91D  N33   C24  N25  119.00  3.000
 91D  N33   C24  N23  126.30  3.000
 91D  N25   C24  N23  114.68  3.000
 91D  H9    C26  H8   106.81  3.000
 91D  H9    C26  C27  110.58  3.000
 91D  H8    C26  C27  110.24  3.000
 91D  H9    C26  N25  109.89  3.000
 91D  H8    C26  N25  110.32  3.000
 91D  C27   C26  N25  108.98  3.000
 91D  O32   C28  N29  122.53  3.000
 91D  O32   C28  C27  120.70  3.000
 91D  N29   C28  C27  116.77  3.000
 91D  C07   C02  C03  122.71  3.000
 91D  C03   C02  F01  118.84  3.000
 91D  C07   C02  F01  118.44  3.000
 91D  H10   C03  C04  121.20  3.000
 91D  H10   C03  C02  120.15  3.000
 91D  C04   C03  C02  118.65  3.000
 91D  H11   C04  C05  120.38  3.000
 91D  H11   C04  C03  119.39  3.000
 91D  C05   C04  C03  120.23  3.000
 91D  H12   C05  C06  119.87  3.000
 91D  H12   C05  C04  120.28  3.000
 91D  C06   C05  C04  119.86  3.000
 91D  H13   C06  C07  118.91  3.000
 91D  H13   C06  C05  120.10  3.000
 91D  C07   C06  C05  121.00  3.000
 91D  C08   C07  C06  120.87  3.000
 91D  C08   C07  C02  121.55  3.000
 91D  C06   C07  C02  117.54  3.000
 91D  C35   C08  C09  118.51  3.000
 91D  C35   C08  C07  119.42  3.000
 91D  C09   C08  C07  122.07  3.000
 91D  CL36  C09  C08  119.70  3.000
 91D  C08   C09  C10  121.24  3.000
 91D  CL36  C09  C10  119.04  3.000
 91D  C34   C11  C12  115.38  3.000
 91D  C34   C11  C10  119.83  3.000
 91D  C12   C11  C10  124.67  3.000
 91D  N23   C12  N13  118.61  3.000
 91D  N23   C12  C11  120.54  3.000
 91D  N13   C12  C11  120.81  3.000
 91D  C14   N13  C12  117.59  3.000
 91D  C14   N13  C22  111.24  3.000
 91D  C12   N13  C22  119.15  3.000
 91D  H15   C14  H14  107.63  3.000
 91D  H15   C14  N13  111.44  3.000
 91D  H14   C14  N13  109.53  3.000
 91D  H15   C14  C15  110.06  3.000
 91D  H14   C14  C15  108.85  3.000
 91D  N13   C14  C15  109.28  3.000
 91D  C21   N16  C17  121.29  3.000
 91D  C17   N16  C15  126.04  3.000
 91D  C21   N16  C15  112.55  3.000
 91D  H17   C18  H16  105.66  3.000
 91D  H17   C18  C19  109.82  3.000
 91D  H16   C18  C19  109.60  3.000
 91D  H17   C18  C17  109.26  3.000
 91D  H16   C18  C17  109.26  3.000
 91D  C19   C18  C17  112.98  3.000
 91D  H20   C19  H19  107.96  3.000
 91D  H20   C19  H18  107.70  3.000
 91D  H19   C19  H18  107.68  3.000
 91D  H20   C19  C18  111.78  3.000
 91D  H19   C19  C18  111.91  3.000
 91D  H18   C19  C18  109.62  3.000
 91D  C12   N23  C24  118.58  3.000
 91D  H21   N25  C26  119.53  3.000
 91D  H21   N25  C24  116.54  3.000
 91D  C26   N25  C24  123.43  3.000
 91D  H23   C27  H22  106.05  3.000
 91D  H23   C27  C28  109.67  3.000
 91D  H22   C27  C28  109.30  3.000
 91D  H23   C27  C26  109.64  3.000
 91D  H22   C27  C26  109.94  3.000
 91D  C28   C27  C26  112.05  3.000
 91D  C31   N29  C30  114.80  3.000
 91D  C30   N29  C28  120.81  3.000
 91D  C31   N29  C28  124.18  3.000
 91D  H26   C30  H25  108.60  3.000
 91D  H26   C30  H24  108.75  3.000
 91D  H25   C30  H24  108.04  3.000
 91D  H26   C30  N29  110.70  3.000
 91D  H25   C30  N29  110.06  3.000
 91D  H24   C30  N29  110.62  3.000
 91D  H29   C31  H28  107.20  3.000
 91D  H29   C31  H27  108.60  3.000
 91D  H28   C31  H27  108.02  3.000
 91D  H29   C31  N29  112.17  3.000
 91D  H28   C31  N29  108.94  3.000
 91D  H27   C31  N29  111.74  3.000
 91D  C34   N33  C24  116.01  3.000
 91D  C35   C34  N33  119.07  3.000
 91D  C35   C34  C11  118.27  3.000
 91D  N33   C34  C11  122.63  3.000
 91D  H30   C35  C34  118.35  3.000
 91D  H30   C35  C08  119.80  3.000
 91D  C34   C35  C08  121.83  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
 91D  CONST_01  N23   C12  C11  C10   180.00   0.0  0
 91D  CONST_02  N33   C34  C11  C10   180.00   0.0  0
 91D  CONST_03  C35   C34  C11  C10     0.00   0.0  0
 91D  CONST_04  C35   C08  C09  C10     0.00   0.0  0
 91D  CONST_05  C07   C08  C09  C10   180.00   0.0  0
 91D  CONST_06  C11   C12  N23  C24     0.00   0.0  0
 91D  CONST_07  C11   C34  N33  C24     0.00   0.0  0
 91D  CONST_08  C35   C34  N33  C24   180.00   0.0  0
 91D  CONST_09  C05   C06  C07  C02     0.00   0.0  0
 91D  CONST_12  C05   C04  C03  C02     0.00   0.0  0
 91D  CONST_13  C06   C05  C04  C03     0.00   0.0  0
 91D  CONST_14  C06   C07  C02  C03     0.00   0.0  0
 91D  CONST_15  C08   C07  C02  C03   180.00   0.0  0
 91D  CONST_16  C07   C06  C05  C04     0.00   0.0  0
 91D  CONST_17  C07   C02  C03  C04     0.00   0.0  0
 91D  CONST_18  C08   C07  C06  C05   180.00   0.0  0
 91D  CONST_21  C34   C35  C08  C07   180.00   0.0  0
 91D  CONST_22  C11   C10  C09  C08     0.00   0.0  0
 91D  CONST_23  C11   C34  C35  C08     0.00   0.0  0
 91D  CONST_24  N33   C34  C35  C08   180.00   0.0  0
 91D  CONST_25  C12   C11  C10  C09   180.00   0.0  0
 91D  CONST_26  C34   C11  C10  C09     0.00   0.0  0
 91D  CONST_27  C34   C35  C08  C09     0.00   0.0  0
 91D  CONST_28  N33   C24  N23  C12     0.00   0.0  0
 91D  CONST_29  N33   C34  C11  C12     0.00   0.0  0
 91D  CONST_30  C35   C34  C11  C12   180.00   0.0  0
 91D  CONST_31  C34   C11  C12  N23     0.00   0.0  0
 91D  CONST_32  C34   N33  C24  N23     0.00   0.0  0
 91D  CONST_33  N13   C12  C11  C10     0.00   0.0  0
 91D  CONST_34  N13   C12  N23  C24   180.00   0.0  0
 91D  CONST_35  C34   C11  C12  N13   180.00   0.0  0
 91D  CONST_36  C06   C07  C02  F01   180.00   0.0  0
 91D  CONST_37  C08   C07  C02  F01     0.00   0.0  0
 91D  CONST_38  C04   C03  C02  F01   180.00   0.0  0
 91D  CONST_39  CL36  C09  C08  C07     0.00   0.0  0
 91D  CONST_40  CL36  C09  C10  C11   180.00   0.0  0
 91D  CONST_41  N25   C24  N23  C12   180.00   0.0  0
 91D  CONST_42  C34   N33  C24  N25   180.00   0.0  0
 91D  CONST_43  CL36  C09  C08  C35   180.00   0.0  0
 91D  CONST_44  H13   C06  C07  C02   180.00   0.0  0
 91D  CONST_45  H11   C04  C03  C02   180.00   0.0  0
 91D  CONST_46  H12   C05  C04  C03   180.00   0.0  0
 91D  CONST_47  H10   C03  C04  C05   180.00   0.0  0
 91D  CONST_48  H30   C35  C08  C07     0.00   0.0  0
 91D  CONST_49  H1    C10  C09  C08   180.00   0.0  0
 91D  CONST_50  C18   C17  N16  C15     0.00   0.0  0
 91D  CONST_51  O20   C17  N16  C15   180.00   0.0  0
 91D  CONST_52  C18   C17  N16  C21   180.00   0.0  0
 91D  CONST_53  O20   C17  N16  C21     0.00   0.0  0
 91D  CONST_54  N23   C24  N25  C26   180.00   0.0  0
 91D  CONST_55  N33   C24  N25  C26     0.00   0.0  0
 91D  CONST_56  H21   N25  C24  N23     0.00   0.0  0
 91D  CONST_57  C31   N29  C28  C27     0.00   0.0  0
 91D  CONST_58  C30   N29  C28  C27   180.00   0.0  0
 91D  CONST_59  O32   C28  N29  C30     0.00   0.0  0
 91D  CONST_60  O32   C28  N29  C31   180.00   0.0  0
 91D  Var_01    C22   C21  N16  C15    55.47  30.0  1
 91D  Var_02    C22   N13  C14  C15   -58.03  30.0  1
 91D  Var_03    C14   C15  N16  C21   -56.12  30.0  1
 91D  Var_04    N23   C12  N13  C22  -125.28  30.0  2
 91D  Var_05    N16   C21  C22  N13   -55.86  30.0  1
 91D  Var_06    N16   C15  C14  N13    56.23  30.0  1
 91D  Var_07    C27   C26  N25  C24  -178.31  30.0  3
 91D  Var_08    C19   C18  C17  N16   179.71  30.0  1
 91D  Var_09    N29   C28  C27  C26  -175.48  30.0  3
 91D  Var_10    N25   C26  C27  C28   179.43  30.0  1
 91D  Var_11    H18   C19  C18  C17   179.71  30.0  3
 91D  Var_12    H27   C31  N29  C28    93.91  30.0  3
 91D  Var_13    H24   C30  N29  C28   116.91  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
 91D  plan-1  C02   0.020
 91D  plan-1  C03   0.020
 91D  plan-1  C04   0.020
 91D  plan-1  C05   0.020
 91D  plan-1  C06   0.020
 91D  plan-1  C07   0.020
 91D  plan-1  C08   0.020
 91D  plan-1  H10   0.020
 91D  plan-1  H11   0.020
 91D  plan-1  H12   0.020
 91D  plan-1  H13   0.020
 91D  plan-1  F01   0.020
 91D  plan-2  C10   0.020
 91D  plan-2  C24   0.020
 91D  plan-2  C07   0.020
 91D  plan-2  C08   0.020
 91D  plan-2  C09   0.020
 91D  plan-2  C11   0.020
 91D  plan-2  C12   0.020
 91D  plan-2  N13   0.020
 91D  plan-2  N23   0.020
 91D  plan-2  N25   0.020
 91D  plan-2  N33   0.020
 91D  plan-2  C34   0.020
 91D  plan-2  C35   0.020
 91D  plan-2  CL36  0.020
 91D  plan-2  H1    0.020
 91D  plan-2  H30   0.020
 91D  plan-3  C28   0.020
 91D  plan-3  C27   0.020
 91D  plan-3  N29   0.020
 91D  plan-3  C30   0.020
 91D  plan-3  C31   0.020
 91D  plan-3  O32   0.020
 91D  plan-4  C24   0.020
 91D  plan-4  C26   0.020
 91D  plan-4  N25   0.020
 91D  plan-4  H21   0.020
 91D  plan-5  C15   0.020
 91D  plan-5  C17   0.020
 91D  plan-5  C21   0.020
 91D  plan-5  N16   0.020
 91D  plan-5  C18   0.020
 91D  plan-5  O20   0.020

