# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:18:22 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 4-fluoro-2-(4-{[(3S,4R)-4-(1-hydroxy-1-methylethyl)pyrrolidin-3-yl]amino}-6,7-dimethoxyquinazolin-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O
#
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
 XBJ  XBJ  4-fluoro-2-(4-{[(3S,4R)-4-(1-hydroxy-1-methylethyl)pyrrolidin-3-yl]amino}-6,7-dimethoxyquinazolin-2-yl)phenol  ligand  59  32  .  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_XBJ
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
 XBJ  C01   C  CR16  0  -0.478  -2.1259  -1.9668   0.0175
 XBJ  C02   C  CR6   0   0.346  -3.4887  -2.0581   0.1275
 XBJ  C03   C  CR6   0   0.338  -4.2739  -0.8653   0.1984
 XBJ  C04   C  CR16  0  -0.479  -3.6622   0.3623   0.1597
 XBJ  C05   C  CR66  0   0.326  -2.2613   0.4594   0.0475
 XBJ  N06   N  N     0  -0.640  -1.6895   1.6909   0.0145
 XBJ  C07   C  CR6   0   0.503  -0.3807   1.7533  -0.0941
 XBJ  N08   N  N     0  -0.514   0.4425   0.7059  -0.1768
 XBJ  C09   C  CR6   0   0.553  -0.0725  -0.5115  -0.1453
 XBJ  C10   C  CR66  0  -0.026  -1.4911  -0.7078  -0.0275
 XBJ  N11   N  NH1   0  -0.680   0.7704  -1.5461  -0.2135
 XBJ  C12   C  CR15  0  -0.086   2.2055  -1.3950  -0.3547
 XBJ  C13   C  CR15  0  -0.274   2.9182  -2.7371  -0.0523
 XBJ  C14   C  CH2   0  -0.281   3.6409  -3.0815  -1.3635
 XBJ  N15   N  NR15  0  -0.606   2.8604  -2.3766  -2.3649
 XBJ  C16   C  CH2   0  -0.285   2.6370  -1.0649  -1.7879
 XBJ  C17   C  CT    0   0.195   3.7982  -2.7337   1.2107
 XBJ  C18   C  CH3   0  -0.664   4.4385  -4.1065   1.3835
 XBJ  C19   C  CH3   0  -0.684   4.8815  -1.6565   1.1876
 XBJ  O20   O  OH1   0  -0.676   2.9650  -2.5504   2.3495
 XBJ  C21   C  CR6   0  -0.165   0.2318   3.0935  -0.1385
 XBJ  C22   C  CR6   0   0.340  -0.5497   4.2638  -0.0521
 XBJ  C23   C  CR16  0  -0.337   0.0813   5.5102  -0.1044
 XBJ  C24   C  CR16  0  -0.396   1.4521   5.6115  -0.2420
 XBJ  C25   C  CR6   0   0.529   2.2023   4.4508  -0.3257
 XBJ  C26   C  CR16  0  -0.462   1.6186   3.2098  -0.2760
 XBJ  F27   F  F     0  -0.324   3.5401   4.5460  -0.4613
 XBJ  O28   O  OH1   0  -0.642  -1.8774   4.2421   0.0794
 XBJ  O29   O  O2    0  -0.451  -5.5887  -1.0660   0.2988
 XBJ  C30   C  CH3   0  -0.443  -6.4399   0.0645   0.3558
 XBJ  O31   O  O2    0  -0.458  -4.1912  -3.1981   0.1772
 XBJ  C32   C  CH3   0  -0.444  -3.4847  -4.4190   0.0761
 XBJ  H01   H  HCR6  0   0.282  -1.5365  -2.8721  -0.0350
 XBJ  H04   H  HCR6  0   0.293  -4.2328   1.2796   0.2134
 XBJ  H11   H  HNH1  0   0.412   0.3965  -2.4765  -0.2864
 XBJ  H12   H  HCR5  0   0.250   2.5170  -0.5924   0.3151
 XBJ  H13   H  HCR5  0   0.257   2.1562  -3.5051   0.1205
 XBJ  H161  H  HCH2  0   0.242   1.8830  -0.4985  -2.3353
 XBJ  H162  H  HCH2  0   0.203   3.5483  -0.4479  -1.7465
 XBJ  H141  H  HCH2  0   0.205   4.6870  -2.7436  -1.3309
 XBJ  H142  H  HCH2  0   0.239   3.6537  -4.1557  -1.5528
 XBJ  H15   H  HNR5  0   0.352   3.3478  -2.3222  -3.2497
 XBJ  H181  H  HCH3  0   0.233   5.1328  -4.3214   0.5709
 XBJ  H182  H  HCH3  0   0.237   5.0031  -4.1516   2.3165
 XBJ  H183  H  HCH3  0   0.233   3.6850  -4.8964   1.4006
 XBJ  H191  H  HCH3  0   0.230   4.4597  -0.6499   1.1418
 XBJ  H192  H  HCH3  0   0.242   5.4844  -1.7165   2.0948
 XBJ  H193  H  HCH3  0   0.230   5.5538  -1.7671   0.3382
 XBJ  H20   H  HOH1  0   0.445   2.6317  -1.6471   2.3483
 XBJ  H26   H  HCR6  0   0.281   2.2222   2.3146  -0.3442
 XBJ  H23   H  HCR6  0   0.273  -0.5225   6.4059  -0.0352
 XBJ  H28   H  HOH1  0   0.473  -2.1525   3.2830   0.0910
 XBJ  H24   H  HCR6  0   0.282   1.9292   6.5821  -0.2841
 XBJ  H301  H  HCH3  0   0.236  -6.2314   0.6843   1.2310
 XBJ  H302  H  HCH3  0   0.236  -6.3537   0.6798  -0.5429
 XBJ  H303  H  HCH3  0   0.268  -7.4539  -0.3188   0.4267
 XBJ  H321  H  HCH3  0   0.233  -2.9421  -4.4941  -0.8698
 XBJ  H322  H  HCH3  0   0.233  -2.7788  -4.5484   0.9004
 XBJ  H323  H  HCH3  0   0.266  -4.2276  -5.2106   0.1213

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
 XBJ  C01  C02   aromatic  1.370  0.020  1.370
 XBJ  C01  C10   aromatic  1.411  0.020  1.411
 XBJ  C02  C03   aromatic  1.430  0.020  1.430
 XBJ  C02  O31   single    1.340  0.020  1.340
 XBJ  C03  C04   aromatic  1.372  0.020  1.372
 XBJ  C03  O29   single    1.334  0.020  1.334
 XBJ  C04  C05   aromatic  1.409  0.020  1.409
 XBJ  C05  N06   aromatic  1.358  0.020  1.358
 XBJ  C05  C10   aromatic  1.400  0.020  1.400
 XBJ  N06  C07   aromatic  1.315  0.020  1.315
 XBJ  C07  N08   aromatic  1.335  0.020  1.335
 XBJ  C07  C21   single    1.474  0.020  1.474
 XBJ  N08  C09   aromatic  1.322  0.020  1.322
 XBJ  C09  C10   aromatic  1.437  0.020  1.437
 XBJ  C09  N11   single    1.336  0.020  1.336
 XBJ  N11  C12   single    1.450  0.020  1.450
 XBJ  C12  C13   single    1.549  0.020  1.549
 XBJ  C12  C16   single    1.533  0.020  1.533
 XBJ  C13  C14   single    1.536  0.020  1.536
 XBJ  C13  C17   single    1.539  0.020  1.539
 XBJ  C14  N15   single    1.452  0.020  1.452
 XBJ  N15  C16   single    1.450  0.020  1.450
 XBJ  C17  C18   single    1.525  0.020  1.525
 XBJ  C17  C19   single    1.528  0.020  1.528
 XBJ  C17  O20   single    1.423  0.020  1.423
 XBJ  C21  C22   aromatic  1.410  0.020  1.410
 XBJ  C21  C26   aromatic  1.398  0.020  1.398
 XBJ  C22  C23   aromatic  1.398  0.020  1.398
 XBJ  C22  O28   single    1.334  0.020  1.334
 XBJ  C23  C24   aromatic  1.381  0.020  1.381
 XBJ  C24  C25   aromatic  1.385  0.020  1.385
 XBJ  C25  C26   aromatic  1.372  0.020  1.372
 XBJ  C25  F27   single    1.348  0.020  1.348
 XBJ  O29  C30   single    1.416  0.020  1.416
 XBJ  O31  C32   single    1.414  0.020  1.414
 XBJ  C01  H01   single    0.930  0.020  1.080
 XBJ  C04  H04   single    0.930  0.020  1.080
 XBJ  N11  H11   single    0.860  0.020  1.020
 XBJ  C12  H12   single    0.970  0.020  1.090
 XBJ  C13  H13   single    0.970  0.020  1.090
 XBJ  C16  H161  single    0.970  0.020  1.090
 XBJ  C16  H162  single    0.970  0.020  1.090
 XBJ  C14  H141  single    0.970  0.020  1.090
 XBJ  C14  H142  single    0.970  0.020  1.090
 XBJ  N15  H15   single    0.890  0.020  1.040
 XBJ  C18  H181  single    0.970  0.020  1.090
 XBJ  C18  H182  single    0.970  0.020  1.090
 XBJ  C18  H183  single    0.970  0.020  1.090
 XBJ  C19  H191  single    0.970  0.020  1.090
 XBJ  C19  H192  single    0.970  0.020  1.090
 XBJ  C19  H193  single    0.970  0.020  1.090
 XBJ  O20  H20   single    0.850  0.020  0.980
 XBJ  C26  H26   single    0.930  0.020  1.080
 XBJ  C23  H23   single    0.930  0.020  1.080
 XBJ  O28  H28   single    0.850  0.020  0.980
 XBJ  C24  H24   single    0.930  0.020  1.080
 XBJ  C30  H301  single    0.970  0.020  1.090
 XBJ  C30  H302  single    0.970  0.020  1.090
 XBJ  C30  H303  single    0.970  0.020  1.090
 XBJ  C32  H321  single    0.970  0.020  1.090
 XBJ  C32  H322  single    0.970  0.020  1.090
 XBJ  C32  H323  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
 XBJ  H01   C01  C10   120.01  3.000
 XBJ  H01   C01  C02   119.35  3.000
 XBJ  C10   C01  C02   120.64  3.000
 XBJ  O31   C02  C03   114.83  3.000
 XBJ  O31   C02  C01   125.53  3.000
 XBJ  C03   C02  C01   119.64  3.000
 XBJ  O29   C03  C04   125.18  3.000
 XBJ  O29   C03  C02   114.81  3.000
 XBJ  C04   C03  C02   120.01  3.000
 XBJ  H04   C04  C05   118.04  3.000
 XBJ  H04   C04  C03   121.48  3.000
 XBJ  C05   C04  C03   120.48  3.000
 XBJ  C10   C05  N06   121.53  3.000
 XBJ  C10   C05  C04   119.59  3.000
 XBJ  N06   C05  C04   118.89  3.000
 XBJ  C07   N06  C05   117.65  3.000
 XBJ  C21   C07  N08   117.08  3.000
 XBJ  C21   C07  N06   117.34  3.000
 XBJ  N08   C07  N06   125.58  3.000
 XBJ  C09   N08  C07   118.74  3.000
 XBJ  N11   C09  C10   121.40  3.000
 XBJ  N11   C09  N08   117.78  3.000
 XBJ  C10   C09  N08   120.82  3.000
 XBJ  C09   C10  C05   115.68  3.000
 XBJ  C09   C10  C01   124.67  3.000
 XBJ  C05   C10  C01   119.64  3.000
 XBJ  H11   N11  C12   117.23  3.000
 XBJ  H11   N11  C09   119.06  3.000
 XBJ  C12   N11  C09   123.27  3.000
 XBJ  H12   C12  C16   109.60  3.000
 XBJ  H12   C12  C13   112.72  3.000
 XBJ  C16   C12  C13   103.86  3.000
 XBJ  H12   C12  N11   107.43  3.000
 XBJ  C16   C12  N11   113.09  3.000
 XBJ  C13   C12  N11   110.24  3.000
 XBJ  H13   C13  C17   105.65  3.000
 XBJ  H13   C13  C14   107.74  3.000
 XBJ  C17   C13  C14   115.59  3.000
 XBJ  H13   C13  C12   108.55  3.000
 XBJ  C17   C13  C12   114.91  3.000
 XBJ  C14   C13  C12   104.12  3.000
 XBJ  H142  C14  H141  107.25  3.000
 XBJ  H142  C14  N15   111.39  3.000
 XBJ  H141  C14  N15   112.49  3.000
 XBJ  H142  C14  C13   111.98  3.000
 XBJ  H141  C14  C13   110.69  3.000
 XBJ  N15   C14  C13   103.12  3.000
 XBJ  H15   N15  C16   111.94  3.000
 XBJ  H15   N15  C14   111.73  3.000
 XBJ  C16   N15  C14   104.33  3.000
 XBJ  H162  C16  H161  107.46  3.000
 XBJ  H162  C16  N15   113.21  3.000
 XBJ  H161  C16  N15   112.12  3.000
 XBJ  H162  C16  C12   108.57  3.000
 XBJ  H161  C16  C12   112.75  3.000
 XBJ  N15   C16  C12   102.75  3.000
 XBJ  O20   C17  C19   109.66  3.000
 XBJ  O20   C17  C18   105.74  3.000
 XBJ  C19   C17  C18   109.80  3.000
 XBJ  O20   C17  C13   108.80  3.000
 XBJ  C19   C17  C13   113.24  3.000
 XBJ  C18   C17  C13   109.33  3.000
 XBJ  H183  C18  H182  108.28  3.000
 XBJ  H183  C18  H181  107.97  3.000
 XBJ  H182  C18  H181  107.43  3.000
 XBJ  H183  C18  C17   111.31  3.000
 XBJ  H182  C18  C17   110.57  3.000
 XBJ  H181  C18  C17   111.13  3.000
 XBJ  H193  C19  H192  107.57  3.000
 XBJ  H193  C19  H191  107.41  3.000
 XBJ  H192  C19  H191  107.40  3.000
 XBJ  H193  C19  C17   112.20  3.000
 XBJ  H192  C19  C17   109.91  3.000
 XBJ  H191  C19  C17   112.12  3.000
 XBJ  H20   O20  C17   108.82  3.000
 XBJ  C26   C21  C22   119.12  3.000
 XBJ  C26   C21  C07   119.38  3.000
 XBJ  C22   C21  C07   121.50  3.000
 XBJ  O28   C22  C23   117.86  3.000
 XBJ  O28   C22  C21   122.96  3.000
 XBJ  C23   C22  C21   119.18  3.000
 XBJ  H23   C23  C24   119.95  3.000
 XBJ  H23   C23  C22   118.92  3.000
 XBJ  C24   C23  C22   121.13  3.000
 XBJ  H24   C24  C25   120.70  3.000
 XBJ  H24   C24  C23   120.47  3.000
 XBJ  C25   C24  C23   118.83  3.000
 XBJ  F27   C25  C26   119.32  3.000
 XBJ  F27   C25  C24   118.98  3.000
 XBJ  C26   C25  C24   121.69  3.000
 XBJ  H26   C26  C25   120.58  3.000
 XBJ  H26   C26  C21   119.38  3.000
 XBJ  C25   C26  C21   120.04  3.000
 XBJ  H28   O28  C22   106.93  3.000
 XBJ  C30   O29  C03   118.38  3.000
 XBJ  H303  C30  H302  109.02  3.000
 XBJ  H303  C30  H301  109.03  3.000
 XBJ  H302  C30  H301  108.93  3.000
 XBJ  H303  C30  O29   106.37  3.000
 XBJ  H302  C30  O29   111.66  3.000
 XBJ  H301  C30  O29   111.74  3.000
 XBJ  C32   O31  C02   118.03  3.000
 XBJ  H323  C32  H322  108.90  3.000
 XBJ  H323  C32  H321  108.99  3.000
 XBJ  H322  C32  H321  108.89  3.000
 XBJ  H323  C32  O31   106.53  3.000
 XBJ  H322  C32  O31   111.78  3.000
 XBJ  H321  C32  O31   111.67  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
 XBJ  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 XBJ  CONST_02  C04   C05  C10  C01    0.00   0.0  0
 XBJ  CONST_03  N06   C05  C10  C01  180.00   0.0  0
 XBJ  CONST_04  N08   C09  C10  C01  180.00   0.0  0
 XBJ  CONST_05  C05   C10  C01  C02    0.00   0.0  0
 XBJ  CONST_06  C09   C10  C01  C02  180.00   0.0  0
 XBJ  CONST_07  C05   C04  C03  C02    0.00   0.0  0
 XBJ  CONST_08  C10   C01  C02  C03    0.00   0.0  0
 XBJ  CONST_09  N06   C05  C04  C03  180.00   0.0  0
 XBJ  CONST_10  C10   C05  C04  C03    0.00   0.0  0
 XBJ  CONST_11  C07   N06  C05  C04  180.00   0.0  0
 XBJ  CONST_12  C09   C10  C05  C04  180.00   0.0  0
 XBJ  CONST_13  N08   C07  N06  C05    0.00   0.0  0
 XBJ  CONST_14  C21   C07  N06  C05  180.00   0.0  0
 XBJ  CONST_15  N08   C09  C10  C05    0.00   0.0  0
 XBJ  CONST_16  C09   C10  C05  N06    0.00   0.0  0
 XBJ  CONST_17  C09   N08  C07  N06    0.00   0.0  0
 XBJ  CONST_18  C22   C21  C07  N06    0.00   0.0  0
 XBJ  CONST_19  C26   C21  C07  N06  180.00   0.0  0
 XBJ  CONST_20  C10   C05  N06  C07    0.00   0.0  0
 XBJ  CONST_21  C10   C09  N08  C07    0.00   0.0  0
 XBJ  CONST_22  C23   C22  C21  C07  180.00   0.0  0
 XBJ  CONST_23  C25   C26  C21  C07  180.00   0.0  0
 XBJ  CONST_24  C22   C21  C07  N08  180.00   0.0  0
 XBJ  CONST_25  C26   C21  C07  N08    0.00   0.0  0
 XBJ  CONST_26  C21   C07  N08  C09  180.00   0.0  0
 XBJ  CONST_27  C24   C23  C22  C21    0.00   0.0  0
 XBJ  CONST_28  C24   C25  C26  C21    0.00   0.0  0
 XBJ  CONST_29  C25   C26  C21  C22    0.00   0.0  0
 XBJ  CONST_30  C25   C24  C23  C22    0.00   0.0  0
 XBJ  CONST_31  C26   C21  C22  C23    0.00   0.0  0
 XBJ  CONST_32  C26   C25  C24  C23    0.00   0.0  0
 XBJ  CONST_33  O29   C03  C02  C01  180.00   0.0  0
 XBJ  CONST_34  N11   C09  C10  C01    0.00   0.0  0
 XBJ  CONST_35  O31   C02  C03  C04  180.00   0.0  0
 XBJ  CONST_36  O29   C03  C04  C05  180.00   0.0  0
 XBJ  CONST_37  N11   C09  C10  C05  180.00   0.0  0
 XBJ  CONST_38  N11   C09  N08  C07  180.00   0.0  0
 XBJ  CONST_39  O28   C22  C21  C07    0.00   0.0  0
 XBJ  CONST_40  O31   C02  C01  C10  180.00   0.0  0
 XBJ  CONST_41  F27   C25  C26  C21  180.00   0.0  0
 XBJ  CONST_42  F27   C25  C24  C23  180.00   0.0  0
 XBJ  CONST_43  O28   C22  C23  C24  180.00   0.0  0
 XBJ  CONST_44  O28   C22  C21  C26  180.00   0.0  0
 XBJ  CONST_45  C12   N11  C09  N08    0.00   0.0  0
 XBJ  CONST_46  C12   N11  C09  C10  180.00   0.0  0
 XBJ  CONST_47  H04   C04  C03  C02  180.00   0.0  0
 XBJ  CONST_48  H01   C01  C02  C03  180.00   0.0  0
 XBJ  CONST_49  H26   C26  C21  C07    0.00   0.0  0
 XBJ  CONST_50  H23   C23  C22  C21  180.00   0.0  0
 XBJ  CONST_51  H24   C24  C23  C22  180.00   0.0  0
 XBJ  CONST_52  H11   N11  C09  N08  180.00   0.0  0
 XBJ  Var_01    C14   N15  C16  C12  -46.32  30.0  1
 XBJ  Var_02    C16   N15  C14  C13   44.68  30.0  1
 XBJ  Var_03    H321  C32  O31  C02  -60.22  30.0  3
 XBJ  Var_04    H301  C30  O29  C03  -61.56  30.0  3
 XBJ  Var_05    H181  C18  C17  C13   65.34  30.0  3
 XBJ  Var_06    H191  C19  C17  C13   61.84  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
 XBJ  chir_01  C12  N11  C13  C16  negativ
 XBJ  chir_02  C13  C12  C14  C17  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
 XBJ  plan-1  C07  0.020
 XBJ  plan-1  C21  0.020
 XBJ  plan-1  C22  0.020
 XBJ  plan-1  C23  0.020
 XBJ  plan-1  C24  0.020
 XBJ  plan-1  C25  0.020
 XBJ  plan-1  C26  0.020
 XBJ  plan-1  F27  0.020
 XBJ  plan-1  O28  0.020
 XBJ  plan-1  H26  0.020
 XBJ  plan-1  H23  0.020
 XBJ  plan-1  H24  0.020
 XBJ  plan-2  C01  0.020
 XBJ  plan-2  C02  0.020
 XBJ  plan-2  C03  0.020
 XBJ  plan-2  C04  0.020
 XBJ  plan-2  C05  0.020
 XBJ  plan-2  N06  0.020
 XBJ  plan-2  C07  0.020
 XBJ  plan-2  N08  0.020
 XBJ  plan-2  C09  0.020
 XBJ  plan-2  C10  0.020
 XBJ  plan-2  N11  0.020
 XBJ  plan-2  C21  0.020
 XBJ  plan-2  O29  0.020
 XBJ  plan-2  O31  0.020
 XBJ  plan-2  H01  0.020
 XBJ  plan-2  H04  0.020
 XBJ  plan-3  C09  0.020
 XBJ  plan-3  N11  0.020
 XBJ  plan-3  C12  0.020
 XBJ  plan-3  H11  0.020

