# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:02:43 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1
#
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
 2PX  2PX  N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide  ligand  63  32  .  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_2PX
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
 2PX  O01  O  O     0  -0.504  -2.2718  -3.3530  -0.7340
 2PX  C02  C  C     0   0.558  -1.8538  -2.2158  -0.9118
 2PX  C03  C  CH1   0  -0.216  -2.8028  -1.0283  -0.9915
 2PX  C04  C  CH2   0  -0.543  -3.1834  -0.6278   0.4527
 2PX  C05  C  CR5   0   0.008  -4.0453   0.5892   0.5034
 2PX  C06  C  CR15  0  -0.079  -3.6204   1.8850   0.6087
 2PX  N07  N  NR15  0  -0.684  -4.6876   2.7372   0.5792
 2PX  C08  C  CR56  0   0.353  -5.8379   2.0165   0.4544
 2PX  C09  C  CR56  0   0.015  -5.4749   0.6515   0.4018
 2PX  C10  C  CR16  0  -0.374  -6.4840  -0.3131   0.2839
 2PX  C11  C  CR16  0  -0.269  -7.8004   0.0978   0.2175
 2PX  C12  C  CR16  0  -0.285  -8.1376   1.4614   0.2659
 2PX  C13  C  CR16  0  -0.304  -7.1662   2.4360   0.3861
 2PX  N14  N  NH2   0  -0.789  -3.9113  -1.3744  -1.8565
 2PX  N15  N  NH1   0  -0.638  -0.5521  -1.9129  -0.9974
 2PX  C16  C  CH1   0  -0.098   0.5186  -2.8843  -0.8386
 2PX  C17  C  CH2   0  -0.438   0.7462  -3.2447   0.6296
 2PX  C18  C  CH2   0  -0.286   1.3321  -2.0765   1.4046
 2PX  C19  C  CH2   0  -0.465   1.8109  -2.3163  -1.4143
 2PX  C20  C  CH2   0  -0.295   2.3796  -1.1909  -0.5585
 2PX  N21  N  NT    0  -0.407   2.5780  -1.6222   0.8117
 2PX  C22  C  CH2   0  -0.378   3.1898  -0.5847   1.6302
 2PX  C23  C  CR5   0  -0.018   4.5689  -0.2128   1.1923
 2PX  C24  C  CR15  0  -0.070   5.7217  -0.8906   1.4806
 2PX  N25  N  NR15  0  -0.684   6.7918  -0.2653   0.9112
 2PX  C26  C  CR56  0   0.328   6.3611   0.8420   0.2383
 2PX  C27  C  CR56  0   0.060   4.9601   0.9082   0.3898
 2PX  C28  C  CR16  0  -0.428   4.2575   1.9535  -0.2230
 2PX  C29  C  CR6   0   0.089   4.9392   2.9095  -0.9551
 2PX  C30  C  CH3   0  -0.721   4.2091   4.0566  -1.5972
 2PX  C31  C  CR16  0  -0.324   6.3408   2.8137  -1.0810
 2PX  C32  C  CR16  0  -0.291   7.0650   1.7935  -0.4972
 2PX  H1   H  HCH1  0   0.254  -2.2835  -0.1760  -1.4405
 2PX  H2   H  HCH2  0   0.245  -3.6914  -1.4720   0.9289
 2PX  H3   H  HCH2  0   0.248  -2.2665  -0.4535   1.0235
 2PX  H4   H  HCR5  0   0.280  -2.6166   2.2678   0.7110
 2PX  H5   H  HNR5  0   0.408  -4.6269   3.7390   0.6471
 2PX  H6   H  HCR6  0   0.238  -6.2393  -1.3681   0.2481
 2PX  H7   H  HCR6  0   0.246  -8.5881  -0.6387   0.1259
 2PX  H8   H  HCR6  0   0.248  -9.1788   1.7522   0.2097
 2PX  H9   H  HCR6  0   0.258  -7.4266   3.4863   0.4264
 2PX  H10  H  HNH2  0   0.340  -4.4044  -2.1734  -1.4765
 2PX  H11  H  HNH2  0   0.357  -4.5744  -0.6096  -1.8792
 2PX  H13  H  HNH1  0   0.400  -0.3038  -0.9549  -1.1838
 2PX  H14  H  HCH1  0   0.257   0.2398  -3.7837  -1.3924
 2PX  H15  H  HCH2  0   0.243  -0.1871  -3.5683   1.0930
 2PX  H16  H  HCH2  0   0.229   1.4370  -4.0914   0.6734
 2PX  H17  H  HCH2  0   0.187   0.5875  -1.2615   1.4660
 2PX  H18  H  HCH2  0   0.238   1.5303  -2.3873   2.4333
 2PX  H19  H  HCH2  0   0.244   2.5443  -3.1242  -1.4664
 2PX  H20  H  HCH2  0   0.248   1.6541  -1.9618  -2.4358
 2PX  H21  H  HCH2  0   0.254   3.3379  -0.8796  -0.9785
 2PX  H22  H  HCH2  0   0.183   1.7260  -0.2980  -0.6046
 2PX  H24  H  HCH2  0   0.202   2.5606   0.3222   1.6614
 2PX  H25  H  HCH2  0   0.244   3.2249  -0.9593   2.6567
 2PX  H26  H  HCR5  0   0.280   5.8586  -1.7869   2.0659
 2PX  H27  H  HNR5  0   0.407   7.7469  -0.5702   0.9917
 2PX  H28  H  HCR6  0   0.229   3.1784   2.0133  -0.1286
 2PX  H29  H  HCH3  0   0.240   4.2442   4.9519  -0.9720
 2PX  H30  H  HCH3  0   0.237   4.6473   4.3219  -2.5597
 2PX  H31  H  HCH3  0   0.238   3.1584   3.8192  -1.7624
 2PX  H32  H  HCR6  0   0.240   6.8664   3.5646  -1.6592
 2PX  H33  H  HCR6  0   0.255   8.1400   1.7363  -0.6139

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
 2PX  C17  C18  single    1.519  0.020  1.519
 2PX  C17  C16  single    1.529  0.020  1.529
 2PX  O01  C02  double    1.224  0.020  1.224
 2PX  C11  C10  aromatic  1.381  0.020  1.381
 2PX  C11  C12  aromatic  1.406  0.020  1.406
 2PX  C18  N21  single    1.453  0.020  1.453
 2PX  C10  C09  aromatic  1.401  0.020  1.401
 2PX  C16  N15  single    1.454  0.020  1.454
 2PX  C16  C19  single    1.524  0.020  1.524
 2PX  C02  N15  single    1.339  0.020  1.339
 2PX  C02  C03  single    1.522  0.020  1.522
 2PX  C12  C13  aromatic  1.381  0.020  1.381
 2PX  N21  C22  single    1.456  0.020  1.456
 2PX  N21  C20  single    1.450  0.020  1.450
 2PX  C22  C23  single    1.494  0.020  1.494
 2PX  C04  C03  single    1.546  0.020  1.546
 2PX  C04  C05  single    1.492  0.020  1.492
 2PX  C19  C20  single    1.524  0.020  1.524
 2PX  C09  C05  aromatic  1.435  0.020  1.435
 2PX  C09  C08  aromatic  1.413  0.020  1.413
 2PX  N14  C03  single    1.448  0.020  1.448
 2PX  C24  C23  aromatic  1.368  0.020  1.368
 2PX  C24  N25  aromatic  1.364  0.020  1.364
 2PX  C05  C06  aromatic  1.368  0.020  1.368
 2PX  C23  C27  aromatic  1.433  0.020  1.433
 2PX  C13  C08  aromatic  1.395  0.020  1.395
 2PX  C08  N07  aromatic  1.363  0.020  1.363
 2PX  N25  C26  aromatic  1.365  0.020  1.365
 2PX  C06  N07  aromatic  1.366  0.020  1.366
 2PX  C27  C26  aromatic  1.411  0.020  1.411
 2PX  C27  C28  aromatic  1.401  0.020  1.401
 2PX  C26  C32  aromatic  1.393  0.020  1.393
 2PX  C28  C29  aromatic  1.384  0.020  1.384
 2PX  C32  C31  aromatic  1.381  0.020  1.381
 2PX  C29  C31  aromatic  1.411  0.020  1.411
 2PX  C29  C30  single    1.504  0.020  1.504
 2PX  C03  H1   single    0.970  0.020  1.090
 2PX  C04  H2   single    0.970  0.020  1.090
 2PX  C04  H3   single    0.970  0.020  1.090
 2PX  C06  H4   single    0.930  0.020  1.080
 2PX  N07  H5   single    0.860  0.020  1.020
 2PX  C10  H6   single    0.930  0.020  1.080
 2PX  C11  H7   single    0.930  0.020  1.080
 2PX  C12  H8   single    0.930  0.020  1.080
 2PX  C13  H9   single    0.930  0.020  1.080
 2PX  N14  H10  single    0.890  0.020  1.040
 2PX  N14  H11  single    0.890  0.020  1.040
 2PX  N15  H13  single    0.860  0.020  1.020
 2PX  C16  H14  single    0.970  0.020  1.090
 2PX  C17  H15  single    0.970  0.020  1.090
 2PX  C17  H16  single    0.970  0.020  1.090
 2PX  C18  H17  single    0.970  0.020  1.090
 2PX  C18  H18  single    0.970  0.020  1.090
 2PX  C19  H19  single    0.970  0.020  1.090
 2PX  C19  H20  single    0.970  0.020  1.090
 2PX  C20  H21  single    0.970  0.020  1.090
 2PX  C20  H22  single    0.970  0.020  1.090
 2PX  C22  H24  single    0.970  0.020  1.090
 2PX  C22  H25  single    0.970  0.020  1.090
 2PX  C24  H26  single    0.930  0.020  1.080
 2PX  N25  H27  single    0.860  0.020  1.020
 2PX  C28  H28  single    0.930  0.020  1.080
 2PX  C30  H29  single    0.970  0.020  1.090
 2PX  C30  H30  single    0.970  0.020  1.090
 2PX  C30  H31  single    0.970  0.020  1.090
 2PX  C31  H32  single    0.930  0.020  1.080
 2PX  C32  H33  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
 2PX  N15  C02  C03  115.22  3.000
 2PX  C03  C02  O01  121.28  3.000
 2PX  N15  C02  O01  123.45  3.000
 2PX  H1   C03  N14  107.72  3.000
 2PX  H1   C03  C04  107.35  3.000
 2PX  N14  C03  C04  115.56  3.000
 2PX  H1   C03  C02  109.47  3.000
 2PX  N14  C03  C02  108.79  3.000
 2PX  C04  C03  C02  107.85  3.000
 2PX  H3   C04  H2   106.55  3.000
 2PX  H3   C04  C05  109.66  3.000
 2PX  H2   C04  C05  110.26  3.000
 2PX  H3   C04  C03  108.80  3.000
 2PX  H2   C04  C03  108.72  3.000
 2PX  C05  C04  C03  112.65  3.000
 2PX  C09  C05  C06  105.90  3.000
 2PX  C06  C05  C04  126.58  3.000
 2PX  C09  C05  C04  127.49  3.000
 2PX  H4   C06  N07  120.50  3.000
 2PX  H4   C06  C05  129.21  3.000
 2PX  N07  C06  C05  110.28  3.000
 2PX  H5   N07  C08  125.70  3.000
 2PX  H5   N07  C06  124.94  3.000
 2PX  C08  N07  C06  109.36  3.000
 2PX  C13  C08  C09  122.23  3.000
 2PX  C13  C08  N07  130.48  3.000
 2PX  C09  C08  N07  107.29  3.000
 2PX  C10  C09  C08  118.89  3.000
 2PX  C08  C09  C05  107.17  3.000
 2PX  C10  C09  C05  133.94  3.000
 2PX  H6   C10  C11  120.23  3.000
 2PX  H6   C10  C09  120.70  3.000
 2PX  C11  C10  C09  119.08  3.000
 2PX  H7   C11  C12  119.24  3.000
 2PX  H7   C11  C10  119.71  3.000
 2PX  C12  C11  C10  121.05  3.000
 2PX  H8   C12  C13  119.43  3.000
 2PX  H8   C12  C11  119.31  3.000
 2PX  C13  C12  C11  121.25  3.000
 2PX  H9   C13  C12  121.24  3.000
 2PX  H9   C13  C08  121.26  3.000
 2PX  C12  C13  C08  117.50  3.000
 2PX  H11  N14  H10  106.59  3.000
 2PX  H11  N14  C03  109.53  3.000
 2PX  H10  N14  C03  109.70  3.000
 2PX  H13  N15  C16  118.29  3.000
 2PX  H13  N15  C02  117.82  3.000
 2PX  C16  N15  C02  123.88  3.000
 2PX  H14  C16  C19  109.38  3.000
 2PX  H14  C16  C17  109.32  3.000
 2PX  C19  C16  C17  108.92  3.000
 2PX  H14  C16  N15  107.86  3.000
 2PX  C19  C16  N15  109.51  3.000
 2PX  C17  C16  N15  111.83  3.000
 2PX  H16  C17  H15  107.08  3.000
 2PX  H16  C17  C18  109.34  3.000
 2PX  H15  C17  C18  109.95  3.000
 2PX  H16  C17  C16  108.36  3.000
 2PX  H15  C17  C16  110.51  3.000
 2PX  C18  C17  C16  111.47  3.000
 2PX  H18  C18  H17  106.23  3.000
 2PX  H18  C18  N21  108.52  3.000
 2PX  H17  C18  N21  111.70  3.000
 2PX  H18  C18  C17  109.36  3.000
 2PX  H17  C18  C17  109.59  3.000
 2PX  N21  C18  C17  111.28  3.000
 2PX  H20  C19  H19  106.96  3.000
 2PX  H20  C19  C20  109.81  3.000
 2PX  H19  C19  C20  108.81  3.000
 2PX  H20  C19  C16  110.62  3.000
 2PX  H19  C19  C16  108.15  3.000
 2PX  C20  C19  C16  112.30  3.000
 2PX  H22  C20  H21  105.79  3.000
 2PX  H22  C20  N21  111.09  3.000
 2PX  H21  C20  N21  109.16  3.000
 2PX  H22  C20  C19  110.60  3.000
 2PX  H21  C20  C19  108.80  3.000
 2PX  N21  C20  C19  111.22  3.000
 2PX  C22  N21  C20  112.13  3.000
 2PX  C20  N21  C18  111.18  3.000
 2PX  C22  N21  C18  110.71  3.000
 2PX  H25  C22  H24  105.85  3.000
 2PX  H25  C22  C23  109.32  3.000
 2PX  H24  C22  C23  109.26  3.000
 2PX  H25  C22  N21  107.28  3.000
 2PX  H24  C22  N21  111.20  3.000
 2PX  C23  C22  N21  113.61  3.000
 2PX  C27  C23  C24  105.99  3.000
 2PX  C27  C23  C22  127.66  3.000
 2PX  C24  C23  C22  126.35  3.000
 2PX  H26  C24  N25  120.51  3.000
 2PX  H26  C24  C23  129.25  3.000
 2PX  N25  C24  C23  110.24  3.000
 2PX  H27  N25  C26  125.79  3.000
 2PX  H27  N25  C24  124.93  3.000
 2PX  C26  N25  C24  109.27  3.000
 2PX  C32  C26  C27  121.76  3.000
 2PX  C32  C26  N25  130.88  3.000
 2PX  C27  C26  N25  107.36  3.000
 2PX  C28  C27  C26  119.09  3.000
 2PX  C28  C27  C23  133.78  3.000
 2PX  C26  C27  C23  107.13  3.000
 2PX  H28  C28  C29  119.87  3.000
 2PX  H28  C28  C27  120.13  3.000
 2PX  C29  C28  C27  120.00  3.000
 2PX  C31  C29  C30  119.74  3.000
 2PX  C30  C29  C28  120.92  3.000
 2PX  C31  C29  C28  119.33  3.000
 2PX  H31  C30  H30  107.86  3.000
 2PX  H31  C30  H29  107.23  3.000
 2PX  H30  C30  H29  107.03  3.000
 2PX  H31  C30  C29  111.51  3.000
 2PX  H30  C30  C29  111.56  3.000
 2PX  H29  C30  C29  111.42  3.000
 2PX  H32  C31  C32  118.90  3.000
 2PX  H32  C31  C29  118.85  3.000
 2PX  C32  C31  C29  122.25  3.000
 2PX  H33  C32  C31  120.94  3.000
 2PX  H33  C32  C26  121.49  3.000
 2PX  C31  C32  C26  117.57  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
 2PX  CONST_01  C11  C10  C09  C05  180.00   0.0  0
 2PX  CONST_02  C13  C08  C09  C05  180.00   0.0  0
 2PX  CONST_03  N07  C08  C09  C05    0.00   0.0  0
 2PX  CONST_04  C08  N07  C06  C05    0.00   0.0  0
 2PX  CONST_05  C10  C09  C05  C06  180.00   0.0  0
 2PX  CONST_06  C08  C09  C05  C06    0.00   0.0  0
 2PX  CONST_07  C09  C08  N07  C06    0.00   0.0  0
 2PX  CONST_08  C13  C08  N07  C06  180.00   0.0  0
 2PX  CONST_09  C10  C09  C08  N07  180.00   0.0  0
 2PX  CONST_10  C12  C13  C08  N07  180.00   0.0  0
 2PX  CONST_11  C09  C05  C06  N07    0.00   0.0  0
 2PX  CONST_12  C11  C10  C09  C08    0.00   0.0  0
 2PX  CONST_13  C11  C12  C13  C08    0.00   0.0  0
 2PX  CONST_14  C12  C11  C10  C09    0.00   0.0  0
 2PX  CONST_15  C12  C13  C08  C09    0.00   0.0  0
 2PX  CONST_16  C13  C12  C11  C10    0.00   0.0  0
 2PX  CONST_17  C13  C08  C09  C10    0.00   0.0  0
 2PX  CONST_18  C26  N25  C24  C23    0.00   0.0  0
 2PX  CONST_19  N25  C26  C27  C23    0.00   0.0  0
 2PX  CONST_20  C32  C26  C27  C23  180.00   0.0  0
 2PX  CONST_21  C29  C28  C27  C23  180.00   0.0  0
 2PX  CONST_22  C26  C27  C23  C24    0.00   0.0  0
 2PX  CONST_23  C28  C27  C23  C24  180.00   0.0  0
 2PX  CONST_24  C27  C26  N25  C24    0.00   0.0  0
 2PX  CONST_25  C32  C26  N25  C24  180.00   0.0  0
 2PX  CONST_26  C27  C23  C24  N25    0.00   0.0  0
 2PX  CONST_27  C28  C27  C26  N25  180.00   0.0  0
 2PX  CONST_28  C31  C32  C26  N25  180.00   0.0  0
 2PX  CONST_29  C29  C28  C27  C26    0.00   0.0  0
 2PX  CONST_30  C29  C31  C32  C26    0.00   0.0  0
 2PX  CONST_31  C31  C32  C26  C27    0.00   0.0  0
 2PX  CONST_32  C31  C29  C28  C27    0.00   0.0  0
 2PX  CONST_33  C32  C26  C27  C28    0.00   0.0  0
 2PX  CONST_34  C32  C31  C29  C28    0.00   0.0  0
 2PX  CONST_35  C10  C09  C05  C04    0.00   0.0  0
 2PX  CONST_36  C08  C09  C05  C04  180.00   0.0  0
 2PX  CONST_37  N07  C06  C05  C04  180.00   0.0  0
 2PX  CONST_38  N25  C24  C23  C22  180.00   0.0  0
 2PX  CONST_39  C26  C27  C23  C22  180.00   0.0  0
 2PX  CONST_40  C28  C27  C23  C22    0.00   0.0  0
 2PX  CONST_41  C30  C29  C28  C27  180.00   0.0  0
 2PX  CONST_42  C32  C31  C29  C30  180.00   0.0  0
 2PX  CONST_43  H6   C10  C09  C05    0.00   0.0  0
 2PX  CONST_44  H5   N07  C06  C05  180.00   0.0  0
 2PX  CONST_45  H9   C13  C08  N07    0.00   0.0  0
 2PX  CONST_46  H8   C12  C13  C08  180.00   0.0  0
 2PX  CONST_47  H4   C06  N07  C08  180.00   0.0  0
 2PX  CONST_48  H7   C11  C10  C09  180.00   0.0  0
 2PX  CONST_49  H27  N25  C24  C23  180.00   0.0  0
 2PX  CONST_50  H28  C28  C27  C23    0.00   0.0  0
 2PX  CONST_51  H33  C32  C26  N25    0.00   0.0  0
 2PX  CONST_52  H26  C24  N25  C26  180.00   0.0  0
 2PX  CONST_53  H32  C31  C32  C26  180.00   0.0  0
 2PX  CONST_54  C16  N15  C02  O01    0.00   0.0  0
 2PX  CONST_55  C16  N15  C02  C03  180.00   0.0  0
 2PX  CONST_56  H13  N15  C02  O01  180.00   0.0  0
 2PX  Var_01    N21  C18  C17  C16  -57.11  30.0  1
 2PX  Var_02    N21  C20  C19  C16   55.46  30.0  1
 2PX  Var_03    C20  N21  C18  C17   59.79  30.0  1
 2PX  Var_04    C19  C20  N21  C18  -58.62  30.0  1
 2PX  Var_05    C23  C22  N21  C18  171.45  30.0  3
 2PX  Var_06    C24  C23  C22  N21  -80.81  30.0  2
 2PX  Var_07    C09  C05  C04  C03   86.56  30.0  2
 2PX  Var_08    H29  C30  C29  C28   96.59  30.0  2

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
 2PX  chir_01  C03  C02  C04  N14  positiv
 2PX  chir_02  C16  N15  C17  C19  positiv

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
 2PX  plan-1  C04  0.020
 2PX  plan-1  C05  0.020
 2PX  plan-1  C06  0.020
 2PX  plan-1  N07  0.020
 2PX  plan-1  C08  0.020
 2PX  plan-1  C09  0.020
 2PX  plan-1  C10  0.020
 2PX  plan-1  C11  0.020
 2PX  plan-1  C12  0.020
 2PX  plan-1  C13  0.020
 2PX  plan-1  H4   0.020
 2PX  plan-1  H5   0.020
 2PX  plan-1  H6   0.020
 2PX  plan-1  H7   0.020
 2PX  plan-1  H8   0.020
 2PX  plan-1  H9   0.020
 2PX  plan-2  C22  0.020
 2PX  plan-2  C23  0.020
 2PX  plan-2  C24  0.020
 2PX  plan-2  N25  0.020
 2PX  plan-2  C26  0.020
 2PX  plan-2  C27  0.020
 2PX  plan-2  C28  0.020
 2PX  plan-2  C29  0.020
 2PX  plan-2  C30  0.020
 2PX  plan-2  C31  0.020
 2PX  plan-2  C32  0.020
 2PX  plan-2  H26  0.020
 2PX  plan-2  H27  0.020
 2PX  plan-2  H28  0.020
 2PX  plan-2  H32  0.020
 2PX  plan-2  H33  0.020
 2PX  plan-3  O01  0.020
 2PX  plan-3  C02  0.020
 2PX  plan-3  C03  0.020
 2PX  plan-3  N15  0.020
 2PX  plan-3  C16  0.020
 2PX  plan-3  H13  0.020

