# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 01:55:12 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)n2nc(cc2c3ccc(OCc4ccc(cc4)c5oc(cc5)C(O)=O)cc3)C(O)=O
#
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
 1XT  1XT  '5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid'  ligand  59  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1XT
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
 1XT  C01  C  C     0   0.453   -9.9886   0.2711   1.4041
 1XT  O02  O  OH1   0  -0.594   -9.5325   1.2008   2.2292
 1XT  O03  O  O     0  -0.439  -11.1153  -0.1661   1.4163
 1XT  C04  C  CR5   0   0.234   -8.9820  -0.1899   0.4582
 1XT  C05  C  CR15  0  -0.289   -9.0658  -1.1277  -0.5249
 1XT  C06  C  CR15  0  -0.368   -7.7908  -1.1752  -1.1312
 1XT  C07  C  CR5   0   0.420   -7.0163  -0.2592  -0.4720
 1XT  O08  O  O     0  -0.426   -7.7390   0.3360   0.4890
 1XT  C09  C  CR6   0  -0.009   -5.6312   0.1492  -0.6318
 1XT  C10  C  CR16  0  -0.279   -5.0934   1.2097   0.1004
 1XT  C11  C  CR16  0  -0.275   -3.7702   1.5789  -0.0762
 1XT  C12  C  CR6   0   0.092   -2.9560   0.9087  -0.9823
 1XT  C13  C  CR16  0  -0.266   -3.4934  -0.1488  -1.7106
 1XT  C14  C  CR16  0  -0.303   -4.8128  -0.5257  -1.5409
 1XT  C15  C  CH2   0  -0.273   -1.5148   1.2854  -1.1374
 1XT  O16  O  O2    0  -0.464   -0.7759   0.4869  -0.2205
 1XT  C17  C  CR6   0   0.386    0.5599   0.6333  -0.1647
 1XT  C18  C  CR16  0  -0.370    1.2929   1.5089  -0.9615
 1XT  C19  C  CR16  0  -0.279    2.6731   1.5693  -0.8251
 1XT  C20  C  CR6   0   0.017    3.3476   0.7757   0.0957
 1XT  C21  C  CR16  0  -0.255    2.5977  -0.0893   0.8984
 1XT  C22  C  CR16  0  -0.329    1.2268  -0.1626   0.7706
 1XT  C23  C  CR5   0   0.430    4.7990   0.8983   0.2284
 1XT  C24  C  CR15  0  -0.539    5.5801   2.0291   0.2735
 1XT  C25  C  CR5   0   0.141    6.8855   1.5533   0.4678
 1XT  N26  N  N     0  -0.265    6.9161   0.2334   0.5322
 1XT  N27  N  NR5   0  -0.448    5.6595  -0.1507   0.3815
 1XT  C28  C  CR6   0   0.315    5.3617  -1.5376   0.3478
 1XT  C29  C  CR16  0  -0.300    4.6357  -2.0563  -0.7122
 1XT  C30  C  CR6   0   0.102    4.3191  -3.4119  -0.7483
 1XT  C31  C  CR16  0  -0.298    4.7610  -4.2250   0.2915
 1XT  C32  C  CR16  0  -0.242    5.5045  -3.7012   1.3413
 1XT  C33  C  CR16  0  -0.285    5.8064  -2.3497   1.3815
 1XT  C34  C  CH3   0  -0.724    3.5413  -3.9747  -1.9011
 1XT  C35  C  C     0   0.501    8.0971   2.3742   0.5937
 1XT  O36  O  OH1   0  -0.590    9.1928   1.6566   0.7803
 1XT  O37  O  O     0  -0.437    8.0766   3.5798   0.5311
 1XT  H1   H  HOH1  0   0.493  -10.2341   1.4685   2.8415
 1XT  H2   H  HCR5  0   0.285   -9.9338  -1.7126  -0.7817
 1XT  H3   H  HCR5  0   0.276   -7.4913  -1.8021  -1.9549
 1XT  H4   H  HCR6  0   0.263   -5.7026   1.7560   0.8075
 1XT  H5   H  HCR6  0   0.262   -3.3704   2.4063   0.4975
 1XT  H6   H  HCR6  0   0.262   -2.8739  -0.6822  -2.4209
 1XT  H7   H  HCR6  0   0.258   -5.2040  -1.3542  -2.1169
 1XT  H8   H  HCH2  0   0.247   -1.1760   1.1010  -2.1622
 1XT  H9   H  HCH2  0   0.248   -1.3703   2.3484  -0.9203
 1XT  H10  H  HCR6  0   0.286    0.8171   2.1435  -1.6965
 1XT  H11  H  HCR6  0   0.262    3.2306   2.2446  -1.4621
 1XT  H12  H  HCR6  0   0.263    3.0834  -0.7044   1.6449
 1XT  H13  H  HCR6  0   0.267    0.6567  -0.8334   1.4008
 1XT  H14  H  HCR5  0   0.284    5.2461   3.0514   0.2097
 1XT  H15  H  HCR6  0   0.270    4.3120  -1.4079  -1.5173
 1XT  H16  H  HCR6  0   0.256    4.5213  -5.2813   0.2816
 1XT  H17  H  HCR6  0   0.264    5.8413  -4.3485   2.1400
 1XT  H18  H  HCR6  0   0.272    6.3679  -1.9298   2.2053
 1XT  H19  H  HCH3  0   0.253    4.1566  -4.0222  -2.8015
 1XT  H20  H  HCH3  0   0.248    3.1894  -4.9831  -1.6892
 1XT  H21  H  HCH3  0   0.248    2.6737  -3.3583  -2.1372
 1XT  H22  H  HOH1  0   0.489    9.9609   2.2430   0.8517

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
 1XT  O16  C17  single    1.345  0.020  1.345
 1XT  O16  C15  single    1.423  0.020  1.423
 1XT  C18  C17  aromatic  1.392  0.020  1.392
 1XT  C18  C19  aromatic  1.388  0.020  1.388
 1XT  C17  C22  aromatic  1.398  0.020  1.398
 1XT  O37  C35  double    1.207  0.020  1.207
 1XT  C19  C20  aromatic  1.390  0.020  1.390
 1XT  C15  C12  single    1.498  0.020  1.498
 1XT  C22  C21  aromatic  1.379  0.020  1.379
 1XT  C20  C21  aromatic  1.398  0.020  1.398
 1XT  C20  C23  single    1.463  0.020  1.463
 1XT  C24  C23  aromatic  1.375  0.020  1.375
 1XT  C24  C25  aromatic  1.403  0.020  1.403
 1XT  C23  N27  aromatic  1.365  0.020  1.365
 1XT  C13  C12  aromatic  1.392  0.020  1.392
 1XT  C13  C14  aromatic  1.383  0.020  1.383
 1XT  C12  C11  aromatic  1.390  0.020  1.390
 1XT  C35  C25  single    1.469  0.020  1.469
 1XT  C35  O36  single    1.323  0.020  1.323
 1XT  C25  N26  aromatic  1.322  0.020  1.322
 1XT  C34  C30  single    1.500  0.020  1.500
 1XT  C29  C30  aromatic  1.392  0.020  1.392
 1XT  C29  C28  aromatic  1.386  0.020  1.386
 1XT  N27  N26  aromatic  1.323  0.020  1.323
 1XT  N27  C28  single    1.419  0.020  1.419
 1XT  C14  C09  aromatic  1.397  0.020  1.397
 1XT  C30  C31  aromatic  1.392  0.020  1.392
 1XT  C11  C10  aromatic  1.385  0.020  1.385
 1XT  C28  C33  aromatic  1.388  0.020  1.388
 1XT  C09  C10  aromatic  1.396  0.020  1.396
 1XT  C09  C07  single    1.453  0.020  1.453
 1XT  C31  C32  aromatic  1.389  0.020  1.389
 1XT  C33  C32  aromatic  1.385  0.020  1.385
 1XT  C07  C06  aromatic  1.369  0.020  1.369
 1XT  C07  O08  aromatic  1.342  0.020  1.342
 1XT  C06  C05  aromatic  1.413  0.020  1.413
 1XT  O08  C04  aromatic  1.350  0.020  1.350
 1XT  C05  C04  aromatic  1.361  0.020  1.361
 1XT  C04  C01  single    1.456  0.020  1.456
 1XT  C01  O03  double    1.209  0.020  1.209
 1XT  C01  O02  single    1.324  0.020  1.324
 1XT  O02  H1   single    0.850  0.020  0.980
 1XT  C05  H2   single    0.930  0.020  1.080
 1XT  C06  H3   single    0.930  0.020  1.080
 1XT  C10  H4   single    0.930  0.020  1.080
 1XT  C11  H5   single    0.930  0.020  1.080
 1XT  C13  H6   single    0.930  0.020  1.080
 1XT  C14  H7   single    0.930  0.020  1.080
 1XT  C15  H8   single    0.970  0.020  1.090
 1XT  C15  H9   single    0.970  0.020  1.090
 1XT  C18  H10  single    0.930  0.020  1.080
 1XT  C19  H11  single    0.930  0.020  1.080
 1XT  C21  H12  single    0.930  0.020  1.080
 1XT  C22  H13  single    0.930  0.020  1.080
 1XT  C24  H14  single    0.930  0.020  1.080
 1XT  C29  H15  single    0.930  0.020  1.080
 1XT  C31  H16  single    0.930  0.020  1.080
 1XT  C32  H17  single    0.930  0.020  1.080
 1XT  C33  H18  single    0.930  0.020  1.080
 1XT  C34  H19  single    0.970  0.020  1.090
 1XT  C34  H20  single    0.970  0.020  1.090
 1XT  C34  H21  single    0.970  0.020  1.090
 1XT  O36  H22  single    0.850  0.020  0.980

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
 1XT  C04  C01  O03  122.44  3.000
 1XT  O03  C01  O02  124.67  3.000
 1XT  C04  C01  O02  112.89  3.000
 1XT  H1   O02  C01  109.78  3.000
 1XT  O08  C04  C05  109.97  3.000
 1XT  C05  C04  C01  130.14  3.000
 1XT  O08  C04  C01  119.89  3.000
 1XT  H2   C05  C06  127.32  3.000
 1XT  H2   C05  C04  126.56  3.000
 1XT  C06  C05  C04  106.12  3.000
 1XT  H3   C06  C07  126.88  3.000
 1XT  H3   C06  C05  126.77  3.000
 1XT  C07  C06  C05  106.35  3.000
 1XT  C09  C07  O08  117.88  3.000
 1XT  O08  C07  C06  109.70  3.000
 1XT  C09  C07  C06  132.42  3.000
 1XT  C07  O08  C04  107.87  3.000
 1XT  C14  C09  C10  118.85  3.000
 1XT  C10  C09  C07  121.53  3.000
 1XT  C14  C09  C07  119.63  3.000
 1XT  H4   C10  C11  119.13  3.000
 1XT  H4   C10  C09  120.63  3.000
 1XT  C11  C10  C09  120.23  3.000
 1XT  H5   C11  C12  119.81  3.000
 1XT  H5   C11  C10  119.25  3.000
 1XT  C12  C11  C10  120.93  3.000
 1XT  C15  C12  C13  120.56  3.000
 1XT  C13  C12  C11  118.76  3.000
 1XT  C15  C12  C11  120.65  3.000
 1XT  H6   C13  C14  119.48  3.000
 1XT  H6   C13  C12  119.77  3.000
 1XT  C14  C13  C12  120.75  3.000
 1XT  H7   C14  C13  119.23  3.000
 1XT  H7   C14  C09  120.29  3.000
 1XT  C13  C14  C09  120.48  3.000
 1XT  H9   C15  H8   107.96  3.000
 1XT  H9   C15  O16  110.40  3.000
 1XT  H8   C15  O16  110.36  3.000
 1XT  H9   C15  C12  110.54  3.000
 1XT  H8   C15  C12  110.63  3.000
 1XT  O16  C15  C12  106.97  3.000
 1XT  C17  O16  C15  118.78  3.000
 1XT  C22  C17  C18  119.33  3.000
 1XT  C22  C17  O16  116.09  3.000
 1XT  C18  C17  O16  124.58  3.000
 1XT  H10  C18  C19  118.60  3.000
 1XT  H10  C18  C17  121.76  3.000
 1XT  C19  C18  C17  119.64  3.000
 1XT  H11  C19  C20  119.73  3.000
 1XT  H11  C19  C18  118.76  3.000
 1XT  C20  C19  C18  121.51  3.000
 1XT  C23  C20  C21  122.14  3.000
 1XT  C23  C20  C19  119.59  3.000
 1XT  C21  C20  C19  118.24  3.000
 1XT  H12  C21  C22  118.67  3.000
 1XT  H12  C21  C20  120.46  3.000
 1XT  C22  C21  C20  120.86  3.000
 1XT  H13  C22  C21  120.17  3.000
 1XT  H13  C22  C17  119.41  3.000
 1XT  C21  C22  C17  120.41  3.000
 1XT  N27  C23  C24  105.67  3.000
 1XT  N27  C23  C20  124.84  3.000
 1XT  C24  C23  C20  129.46  3.000
 1XT  H14  C24  C25  128.20  3.000
 1XT  H14  C24  C23  127.03  3.000
 1XT  C25  C24  C23  104.72  3.000
 1XT  C35  C25  N26  122.33  3.000
 1XT  N26  C25  C24  111.53  3.000
 1XT  C35  C25  C24  126.14  3.000
 1XT  N27  N26  C25  105.22  3.000
 1XT  C28  N27  N26  119.08  3.000
 1XT  C28  N27  C23  128.02  3.000
 1XT  N26  N27  C23  112.86  3.000
 1XT  C33  C28  C29  121.25  3.000
 1XT  C33  C28  N27  119.15  3.000
 1XT  C29  C28  N27  119.61  3.000
 1XT  H15  C29  C30  119.70  3.000
 1XT  H15  C29  C28  120.07  3.000
 1XT  C30  C29  C28  120.23  3.000
 1XT  C34  C30  C31  121.29  3.000
 1XT  C31  C30  C29  118.50  3.000
 1XT  C34  C30  C29  120.20  3.000
 1XT  H16  C31  C32  119.55  3.000
 1XT  H16  C31  C30  119.51  3.000
 1XT  C32  C31  C30  120.94  3.000
 1XT  H17  C32  C33  119.63  3.000
 1XT  H17  C32  C31  119.93  3.000
 1XT  C33  C32  C31  120.44  3.000
 1XT  H18  C33  C32  120.93  3.000
 1XT  H18  C33  C28  120.43  3.000
 1XT  C32  C33  C28  118.64  3.000
 1XT  H21  C34  H20  107.97  3.000
 1XT  H21  C34  H19  107.13  3.000
 1XT  H20  C34  H19  107.61  3.000
 1XT  H21  C34  C30  111.52  3.000
 1XT  H20  C34  C30  111.44  3.000
 1XT  H19  C34  C30  110.97  3.000
 1XT  O37  C35  O36  124.26  3.000
 1XT  O36  C35  C25  113.08  3.000
 1XT  O37  C35  C25  122.66  3.000
 1XT  H22  O36  C35  109.79  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
 1XT  CONST_01  C09  C07  O08  C04  180.00   0.0  0
 1XT  CONST_02  C06  C07  O08  C04    0.00   0.0  0
 1XT  CONST_03  C07  C06  C05  C04    0.00   0.0  0
 1XT  CONST_04  C09  C07  C06  C05  180.00   0.0  0
 1XT  CONST_05  O08  C07  C06  C05    0.00   0.0  0
 1XT  CONST_06  C07  O08  C04  C05    0.00   0.0  0
 1XT  CONST_07  C14  C09  C07  C06    0.00   0.0  0
 1XT  CONST_08  C10  C09  C07  C06  180.00   0.0  0
 1XT  CONST_09  O08  C04  C05  C06    0.00   0.0  0
 1XT  CONST_10  C13  C14  C09  C07  180.00   0.0  0
 1XT  CONST_11  C11  C10  C09  C07  180.00   0.0  0
 1XT  CONST_12  C14  C09  C07  O08  180.00   0.0  0
 1XT  CONST_13  C10  C09  C07  O08    0.00   0.0  0
 1XT  CONST_14  C12  C13  C14  C09    0.00   0.0  0
 1XT  CONST_15  C12  C11  C10  C09    0.00   0.0  0
 1XT  CONST_16  C13  C12  C11  C10    0.00   0.0  0
 1XT  CONST_17  C13  C14  C09  C10    0.00   0.0  0
 1XT  CONST_18  C14  C13  C12  C11    0.00   0.0  0
 1XT  CONST_19  C14  C09  C10  C11    0.00   0.0  0
 1XT  CONST_20  C20  C19  C18  C17    0.00   0.0  0
 1XT  CONST_21  C20  C21  C22  C17    0.00   0.0  0
 1XT  CONST_22  C21  C22  C17  C18    0.00   0.0  0
 1XT  CONST_23  C21  C20  C19  C18    0.00   0.0  0
 1XT  CONST_24  C23  C20  C19  C18  180.00   0.0  0
 1XT  CONST_25  C22  C17  C18  C19    0.00   0.0  0
 1XT  CONST_26  C22  C21  C20  C19    0.00   0.0  0
 1XT  CONST_29  C25  C24  C23  C20  180.00   0.0  0
 1XT  CONST_30  N26  N27  C23  C20  180.00   0.0  0
 1XT  CONST_31  C28  N27  C23  C20    0.00   0.0  0
 1XT  CONST_34  C23  C20  C21  C22  180.00   0.0  0
 1XT  CONST_35  N26  C25  C24  C23    0.00   0.0  0
 1XT  CONST_36  C25  N26  N27  C23    0.00   0.0  0
 1XT  CONST_39  N26  N27  C23  C24    0.00   0.0  0
 1XT  CONST_40  C28  N27  C23  C24  180.00   0.0  0
 1XT  CONST_41  N27  N26  C25  C24    0.00   0.0  0
 1XT  CONST_42  N27  C23  C24  C25    0.00   0.0  0
 1XT  CONST_43  C28  N27  N26  C25  180.00   0.0  0
 1XT  CONST_46  C30  C29  C28  N27  180.00   0.0  0
 1XT  CONST_47  C32  C33  C28  N27  180.00   0.0  0
 1XT  CONST_48  C31  C30  C29  C28    0.00   0.0  0
 1XT  CONST_49  C31  C32  C33  C28    0.00   0.0  0
 1XT  CONST_50  C32  C31  C30  C29    0.00   0.0  0
 1XT  CONST_51  C32  C33  C28  C29    0.00   0.0  0
 1XT  CONST_52  C33  C28  C29  C30    0.00   0.0  0
 1XT  CONST_53  C33  C32  C31  C30    0.00   0.0  0
 1XT  CONST_54  C07  O08  C04  C01  180.00   0.0  0
 1XT  CONST_55  C06  C05  C04  C01  180.00   0.0  0
 1XT  CONST_56  C15  C12  C11  C10  180.00   0.0  0
 1XT  CONST_57  C15  C12  C13  C14  180.00   0.0  0
 1XT  CONST_58  C19  C18  C17  O16  180.00   0.0  0
 1XT  CONST_59  C21  C22  C17  O16  180.00   0.0  0
 1XT  CONST_60  C35  C25  C24  C23  180.00   0.0  0
 1XT  CONST_61  C35  C25  N26  N27  180.00   0.0  0
 1XT  CONST_62  C34  C30  C29  C28  180.00   0.0  0
 1XT  CONST_63  C34  C30  C31  C32  180.00   0.0  0
 1XT  CONST_64  H3   C06  C05  C04  180.00   0.0  0
 1XT  CONST_65  H7   C14  C09  C07    0.00   0.0  0
 1XT  CONST_66  H4   C10  C09  C07    0.00   0.0  0
 1XT  CONST_67  H2   C05  C06  C07  180.00   0.0  0
 1XT  CONST_68  H6   C13  C14  C09  180.00   0.0  0
 1XT  CONST_69  H5   C11  C10  C09  180.00   0.0  0
 1XT  CONST_70  H11  C19  C18  C17  180.00   0.0  0
 1XT  CONST_71  H12  C21  C22  C17  180.00   0.0  0
 1XT  CONST_72  H13  C22  C17  C18  180.00   0.0  0
 1XT  CONST_73  H10  C18  C19  C20  180.00   0.0  0
 1XT  CONST_74  H14  C24  C23  C20    0.00   0.0  0
 1XT  CONST_75  H15  C29  C28  N27    0.00   0.0  0
 1XT  CONST_76  H18  C33  C28  N27    0.00   0.0  0
 1XT  CONST_77  H17  C32  C33  C28  180.00   0.0  0
 1XT  CONST_78  H16  C31  C30  C29  180.00   0.0  0
 1XT  CONST_79  H1   O02  C01  C04  180.00   0.0  0
 1XT  CONST_80  H22  O36  C35  C25  180.00   0.0  0
 1XT  Var_01    O08  C04  C01  O02   -0.22  30.0  2
 1XT  Var_02    O16  C15  C12  C11   90.41  30.0  2
 1XT  Var_03    C18  C17  O16  C15   -0.92  30.0  2
 1XT  Var_04    O37  C35  C25  C24   -0.44  30.0  2
 1XT  Var_05    H19  C34  C30  C29   72.37  30.0  2

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
 1XT  plan-1  C01  0.020
 1XT  plan-1  C04  0.020
 1XT  plan-1  C05  0.020
 1XT  plan-1  C06  0.020
 1XT  plan-1  C07  0.020
 1XT  plan-1  O08  0.020
 1XT  plan-1  C09  0.020
 1XT  plan-1  H2   0.020
 1XT  plan-1  H3   0.020
 1XT  plan-2  C20  0.020
 1XT  plan-2  C23  0.020
 1XT  plan-2  C24  0.020
 1XT  plan-2  C25  0.020
 1XT  plan-2  N26  0.020
 1XT  plan-2  N27  0.020
 1XT  plan-2  C28  0.020
 1XT  plan-2  C35  0.020
 1XT  plan-2  H14  0.020
 1XT  plan-3  C07  0.020
 1XT  plan-3  C09  0.020
 1XT  plan-3  C10  0.020
 1XT  plan-3  C11  0.020
 1XT  plan-3  C12  0.020
 1XT  plan-3  C13  0.020
 1XT  plan-3  C14  0.020
 1XT  plan-3  C15  0.020
 1XT  plan-3  H4   0.020
 1XT  plan-3  H5   0.020
 1XT  plan-3  H6   0.020
 1XT  plan-3  H7   0.020
 1XT  plan-4  O16  0.020
 1XT  plan-4  C17  0.020
 1XT  plan-4  C18  0.020
 1XT  plan-4  C19  0.020
 1XT  plan-4  C20  0.020
 1XT  plan-4  C21  0.020
 1XT  plan-4  C22  0.020
 1XT  plan-4  C23  0.020
 1XT  plan-4  H10  0.020
 1XT  plan-4  H11  0.020
 1XT  plan-4  H12  0.020
 1XT  plan-4  H13  0.020
 1XT  plan-5  N27  0.020
 1XT  plan-5  C28  0.020
 1XT  plan-5  C29  0.020
 1XT  plan-5  C30  0.020
 1XT  plan-5  C31  0.020
 1XT  plan-5  C32  0.020
 1XT  plan-5  C33  0.020
 1XT  plan-5  C34  0.020
 1XT  plan-5  H15  0.020
 1XT  plan-5  H16  0.020
 1XT  plan-5  H17  0.020
 1XT  plan-5  H18  0.020
 1XT  plan-6  C01  0.020
 1XT  plan-6  O02  0.020
 1XT  plan-6  O03  0.020
 1XT  plan-6  C04  0.020
 1XT  plan-6  H1   0.020
 1XT  plan-7  C25  0.020
 1XT  plan-7  C35  0.020
 1XT  plan-7  O36  0.020
 1XT  plan-7  O37  0.020
 1XT  plan-7  H22  0.020

