# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:33:16 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-2-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CC(C1)[n+]2[nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C(O)=C
#
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
 3P4  3P4  5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-2-ium  ligand  61  32  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3P4
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
 3P4  C1    C  CR56  0  -0.011   1.0490  -0.0504  -0.5672
 3P4  C2    C  CR5   0   0.448   2.0293  -0.9108  -1.0935
 3P4  C3    C  CR56  0   0.305   1.7313   0.9747   0.0629
 3P4  N1    N  N     0  -0.422  -0.3009  -0.1536  -0.6299
 3P4  N2    N  NR5   1  -0.255   3.2028  -0.3790  -0.7575
 3P4  C4    C  CH2   0  -0.543   1.8454  -2.1943  -1.8134
 3P4  N3    N  NR15  0  -0.468   3.0370   0.7524  -0.0685
 3P4  C5    C  CR6   0   0.570   1.0261   2.0367   0.7466
 3P4  C6    C  CR6   0   0.497  -0.9466   0.7743  -0.0137
 3P4  C7    C  C     0  -0.184   4.5515  -0.8635  -1.0135
 3P4  C8    C  CH3   0  -0.665   1.8276  -3.3813  -0.8477
 3P4  N4    N  NR16  0  -0.718  -0.3329   1.8099   0.6539
 3P4  O1    O  OC    0  -0.419   1.5174   2.9751   1.3318
 3P4  C9    C  CR6   0  -0.166  -2.4173   0.7925  -0.0142
 3P4  C10   C  C     0  -0.288   5.4225  -0.8048   0.2494
 3P4  C11   C  C     0  -0.270   5.4689   0.2453  -1.5449
 3P4  C12   C  CR6   0   0.538  -3.1724  -0.3778   0.2053
 3P4  C13   C  CR16  0  -0.183  -3.1110   1.9672  -0.2437
 3P4  N5    N  N     0  -0.437   5.8058   0.5582  -0.1501
 3P4  N6    N  N     0  -0.453  -4.4887  -0.3755   0.1871
 3P4  O2    O  O2    0  -0.451  -2.5239  -1.4981   0.4694
 3P4  C14   C  CR6   0  -0.058  -4.5057   1.9736  -0.2801
 3P4  C15   C  CH2   0  -0.283   7.1377   1.0286   0.1590
 3P4  C16   C  CR16  0  -0.066  -5.1339   0.7584  -0.0446
 3P4  C17   C  CH2   0  -0.157  -3.2666  -2.7008   0.6730
 3P4  C20   C  C     0   0.339  -5.2658   3.2060  -0.5495
 3P4  C18   C  CH3   0  -0.673   7.3071   1.2733   1.6459
 3P4  C19   C  CH2   0  -0.526  -2.2656  -3.7937   1.0043
 3P4  O3    O  OH1   0  -0.625  -4.5532   4.3090  -0.2365
 3P4  C21   C  C1    0  -0.169  -2.9706  -5.0840   1.2836
 3P4  C22   C  C2    0  -0.529  -2.8368  -6.1919   0.5648
 3P4  C23   C  C2    0  -0.691  -6.5013   3.2278  -1.0564
 3P4  H4C1  H  HCH2  0   0.291   0.8957  -2.1356  -2.3455
 3P4  H4C2  H  HCH2  0   0.290   2.6186  -2.3234  -2.5712
 3P4  H3    H  HNR5  0   0.456   3.8746   1.2597   0.2402
 3P4  H7    H  H     0   0.319   4.4808  -1.7961  -1.5624
 3P4  H8C1  H  HCH3  0   0.243   1.0234  -3.2797  -0.1197
 3P4  H8C2  H  HCH3  0   0.258   1.6719  -4.3053  -1.4017
 3P4  H8C3  H  HCH3  0   0.240   2.7678  -3.4703  -0.3038
 3P4  H4    H  HNR6  0   0.448  -0.9209   2.4679   1.1527
 3P4  H101  H  H     0   0.266   6.2430  -1.5274   0.1738
 3P4  H102  H  H     0   0.275   4.9318  -0.9082   1.2186
 3P4  H111  H  H     0   0.275   5.0232   1.0539  -2.1267
 3P4  H112  H  H     0   0.263   6.2995  -0.1964  -2.1079
 3P4  H13   H  HCR6  0   0.288  -2.5626   2.8820  -0.4315
 3P4  H151  H  HCH2  0   0.245   7.3002   1.9575  -0.3920
 3P4  H152  H  HCH2  0   0.206   7.8927   0.3105  -0.1947
 3P4  H16   H  HCR6  0   0.274  -6.2158   0.6934  -0.0263
 3P4  H171  H  HCH2  0   0.235  -3.9866  -2.5706   1.4851
 3P4  H172  H  HCH2  0   0.237  -3.8254  -2.9516  -0.2319
 3P4  H181  H  HCH3  0   0.229   6.5994   2.0223   2.0019
 3P4  H182  H  HCH3  0   0.231   7.1551   0.3615   2.2258
 3P4  H183  H  HCH3  0   0.238   8.3147   1.6302   1.8568
 3P4  H191  H  HCH2  0   0.245  -1.5594  -3.9169   0.1796
 3P4  H192  H  HCH2  0   0.250  -1.6930  -3.4940   1.8875
 3P4  HA    H  HOH1  0   0.476  -5.0416   5.1021  -0.4865
 3P4  H21   H  H     0   0.249  -3.6408  -5.0863   2.1391
 3P4  H221  H  H     0   0.236  -2.1817  -6.2379  -0.2976
 3P4  H222  H  H     0   0.241  -3.3753  -7.0968   0.8145
 3P4  H231  H  H     0   0.251  -7.0099   2.3174  -1.3334
 3P4  H232  H  H     0   0.257  -7.0317   4.1576  -1.2168

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
 3P4  C1   C2    aromatic  1.406  0.020  1.406
 3P4  C1   C3    aromatic  1.383  0.020  1.383
 3P4  C1   N1    aromatic  1.355  0.020  1.355
 3P4  C2   N2    aromatic  1.332  0.020  1.332
 3P4  C2   C4    single    1.483  0.020  1.483
 3P4  C3   N3    aromatic  1.331  0.020  1.331
 3P4  C3   C5    aromatic  1.447  0.020  1.447
 3P4  N1   C6    aromatic  1.287  0.020  1.287
 3P4  N2   N3    aromatic  1.335  0.020  1.335
 3P4  N2   C7    single    1.456  0.020  1.456
 3P4  C4   C8    single    1.530  0.020  1.530
 3P4  C4   H4C1  single    0.970  0.020  1.090
 3P4  C4   H4C2  single    0.970  0.020  1.090
 3P4  N3   H3    single    0.860  0.020  1.020
 3P4  C5   N4    aromatic  1.381  0.020  1.381
 3P4  C5   O1    double    1.210  0.020  1.210
 3P4  C6   N4    aromatic  1.377  0.020  1.377
 3P4  C6   C9    single    1.471  0.020  1.471
 3P4  C7   C10   single    1.535  0.020  1.535
 3P4  C7   C11   single    1.534  0.020  1.534
 3P4  C7   H7    single    0.970  0.020  1.090
 3P4  C8   H8C1  single    0.970  0.020  1.090
 3P4  C8   H8C2  single    0.970  0.020  1.090
 3P4  C8   H8C3  single    0.970  0.020  1.090
 3P4  N4   H4    single    0.860  0.020  1.020
 3P4  C9   C12   aromatic  1.410  0.020  1.410
 3P4  C9   C13   aromatic  1.383  0.020  1.383
 3P4  C10  N5    single    1.471  0.020  1.471
 3P4  C10  H101  single    0.970  0.020  1.090
 3P4  C10  H102  single    0.970  0.020  1.090
 3P4  C11  N5    single    1.469  0.020  1.469
 3P4  C11  H111  single    0.970  0.020  1.090
 3P4  C11  H112  single    0.970  0.020  1.090
 3P4  C12  N6    aromatic  1.316  0.020  1.316
 3P4  C12  O2    single    1.321  0.020  1.321
 3P4  C13  C14   aromatic  1.395  0.020  1.395
 3P4  C13  H13   single    0.930  0.020  1.080
 3P4  N5   C15   single    1.446  0.020  1.446
 3P4  N6   C16   aromatic  1.325  0.020  1.325
 3P4  O2   C17   single    1.428  0.020  1.428
 3P4  C14  C16   aromatic  1.388  0.020  1.388
 3P4  C14  C20   single    1.473  0.020  1.473
 3P4  C15  C18   single    1.516  0.020  1.516
 3P4  C15  H151  single    0.970  0.020  1.090
 3P4  C15  H152  single    0.970  0.020  1.090
 3P4  C16  H16   single    0.930  0.020  1.080
 3P4  C17  C19   single    1.519  0.020  1.519
 3P4  C17  H171  single    0.970  0.020  1.090
 3P4  C17  H172  single    0.970  0.020  1.090
 3P4  C20  O3    single    1.350  0.020  1.350
 3P4  C20  C23   double    1.336  0.020  1.336
 3P4  C18  H181  single    0.970  0.020  1.090
 3P4  C18  H182  single    0.970  0.020  1.090
 3P4  C18  H183  single    0.970  0.020  1.090
 3P4  C19  C21   single    1.497  0.020  1.497
 3P4  C19  H191  single    0.970  0.020  1.090
 3P4  C19  H192  single    0.970  0.020  1.090
 3P4  O3   HA    single    0.850  0.020  0.980
 3P4  C21  C22   double    1.327  0.020  1.327
 3P4  C21  H21   single    0.930  0.020  1.080
 3P4  C22  H221  single    0.930  0.020  1.080
 3P4  C22  H222  single    0.930  0.020  1.080
 3P4  C23  H231  single    0.930  0.020  1.080
 3P4  C23  H232  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
 3P4  N1    C1   C3    124.67  3.000
 3P4  N1    C1   C2    129.08  3.000
 3P4  C3    C1   C2    106.26  3.000
 3P4  C4    C2   N2    125.27  3.000
 3P4  C4    C2   C1    128.66  3.000
 3P4  N2    C2   C1    106.00  3.000
 3P4  C5    C3   N3    130.36  3.000
 3P4  C5    C3   C1    121.26  3.000
 3P4  N3    C3   C1    108.37  3.000
 3P4  C6    N1   C1    114.99  3.000
 3P4  C7    N2   N3    119.20  3.000
 3P4  C7    N2   C2    129.73  3.000
 3P4  N3    N2   C2    111.05  3.000
 3P4  H4C2  C4   H4C1  106.55  3.000
 3P4  H4C2  C4   C8    110.80  3.000
 3P4  H4C1  C4   C8    109.85  3.000
 3P4  H4C2  C4   C2    110.61  3.000
 3P4  H4C1  C4   C2    107.36  3.000
 3P4  C8    C4   C2    111.50  3.000
 3P4  H3    N3   N2    118.21  3.000
 3P4  H3    N3   C3    133.47  3.000
 3P4  N2    N3   C3    108.32  3.000
 3P4  O1    C5   N4    124.01  3.000
 3P4  O1    C5   C3    126.86  3.000
 3P4  N4    C5   C3    109.11  3.000
 3P4  C9    C6   N4    115.89  3.000
 3P4  C9    C6   N1    120.68  3.000
 3P4  N4    C6   N1    123.42  3.000
 3P4  H7    C7   C11   119.03  3.000
 3P4  H7    C7   C10   119.10  3.000
 3P4  C11   C7   C10    85.30  3.000
 3P4  H7    C7   N2    108.35  3.000
 3P4  C11   C7   N2    111.98  3.000
 3P4  C10   C7   N2    111.60  3.000
 3P4  H8C3  C8   H8C2  107.95  3.000
 3P4  H8C3  C8   H8C1  108.11  3.000
 3P4  H8C2  C8   H8C1  108.28  3.000
 3P4  H8C3  C8   C4    111.61  3.000
 3P4  H8C2  C8   C4    109.81  3.000
 3P4  H8C1  C8   C4    110.97  3.000
 3P4  H4    N4   C6    117.93  3.000
 3P4  H4    N4   C5    115.55  3.000
 3P4  C6    N4   C5    126.50  3.000
 3P4  C13   C9   C12   117.53  3.000
 3P4  C13   C9   C6    120.79  3.000
 3P4  C12   C9   C6    121.68  3.000
 3P4  H102  C10  H101  109.60  3.000
 3P4  H102  C10  N5    116.50  3.000
 3P4  H101  C10  N5    113.40  3.000
 3P4  H102  C10  C7    118.16  3.000
 3P4  H101  C10  C7    110.04  3.000
 3P4  N5    C10  C7     87.70  3.000
 3P4  H112  C11  H111  109.52  3.000
 3P4  H112  C11  N5    113.57  3.000
 3P4  H111  C11  N5    116.24  3.000
 3P4  H112  C11  C7    109.86  3.000
 3P4  H111  C11  C7    118.42  3.000
 3P4  N5    C11  C7     87.83  3.000
 3P4  O2    C12  N6    119.67  3.000
 3P4  O2    C12  C9    118.17  3.000
 3P4  N6    C12  C9    122.14  3.000
 3P4  H13   C13  C14   119.85  3.000
 3P4  H13   C13  C9    119.49  3.000
 3P4  C14   C13  C9    120.62  3.000
 3P4  C15   N5   C11   118.92  3.000
 3P4  C15   N5   C10   118.91  3.000
 3P4  C11   N5   C10    90.05  3.000
 3P4  C16   N6   C12   119.39  3.000
 3P4  C17   O2   C12   119.17  3.000
 3P4  C20   C14  C16   122.01  3.000
 3P4  C20   C14  C13   121.63  3.000
 3P4  C16   C14  C13   116.36  3.000
 3P4  H152  C15  H151  106.91  3.000
 3P4  H152  C15  C18   110.10  3.000
 3P4  H151  C15  C18   109.93  3.000
 3P4  H152  C15  N5    110.55  3.000
 3P4  H151  C15  N5    107.82  3.000
 3P4  C18   C15  N5    111.41  3.000
 3P4  H16   C16  C14   120.46  3.000
 3P4  H16   C16  N6    115.58  3.000
 3P4  C14   C16  N6    123.95  3.000
 3P4  H172  C17  H171  107.81  3.000
 3P4  H172  C17  C19   110.64  3.000
 3P4  H171  C17  C19   110.97  3.000
 3P4  H172  C17  O2    109.94  3.000
 3P4  H171  C17  O2    110.38  3.000
 3P4  C19   C17  O2    107.12  3.000
 3P4  C23   C20  O3    124.26  3.000
 3P4  C23   C20  C14   124.09  3.000
 3P4  O3    C20  C14   111.65  3.000
 3P4  H183  C18  H182  107.45  3.000
 3P4  H183  C18  H181  108.18  3.000
 3P4  H182  C18  H181  108.06  3.000
 3P4  H183  C18  C15   110.24  3.000
 3P4  H182  C18  C15   111.76  3.000
 3P4  H181  C18  C15   111.00  3.000
 3P4  H192  C19  H191  107.56  3.000
 3P4  H192  C19  C21   109.39  3.000
 3P4  H191  C19  C21   110.37  3.000
 3P4  H192  C19  C17   108.89  3.000
 3P4  H191  C19  C17   110.03  3.000
 3P4  C21   C19  C17   110.53  3.000
 3P4  HA    O3   C20   110.15  3.000
 3P4  H21   C21  C22   119.12  3.000
 3P4  H21   C21  C19   116.05  3.000
 3P4  C22   C21  C19   124.82  3.000
 3P4  H222  C22  H221  116.67  3.000
 3P4  H222  C22  C21   121.52  3.000
 3P4  H221  C22  C21   121.81  3.000
 3P4  H232  C23  H231  117.11  3.000
 3P4  H232  C23  C20   121.57  3.000
 3P4  H231  C23  C20   121.31  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
 3P4  CONST_01  N3    N2   C2   C1      0.00   0.0  0
 3P4  CONST_02  N2    N3   C3   C1      0.00   0.0  0
 3P4  CONST_03  N4    C5   C3   C1      0.00   0.0  0
 3P4  CONST_04  N4    C6   N1   C1      0.00   0.0  0
 3P4  CONST_05  C9    C6   N1   C1    180.00   0.0  0
 3P4  CONST_06  N3    C3   C1   C2      0.00   0.0  0
 3P4  CONST_07  C5    C3   C1   C2    180.00   0.0  0
 3P4  CONST_08  C6    N1   C1   C2    180.00   0.0  0
 3P4  CONST_09  C3    N3   N2   C2      0.00   0.0  0
 3P4  CONST_10  N2    C2   C1   C3      0.00   0.0  0
 3P4  CONST_11  C6    N1   C1   C3      0.00   0.0  0
 3P4  CONST_12  C6    N4   C5   C3      0.00   0.0  0
 3P4  CONST_13  N2    C2   C1   N1    180.00   0.0  0
 3P4  CONST_14  N3    C3   C1   N1    180.00   0.0  0
 3P4  CONST_15  C5    C3   C1   N1      0.00   0.0  0
 3P4  CONST_16  C5    N4   C6   N1      0.00   0.0  0
 3P4  CONST_19  C5    C3   N3   N2    180.00   0.0  0
 3P4  CONST_20  N4    C5   C3   N3    180.00   0.0  0
 3P4  CONST_21  C9    C6   N4   C5    180.00   0.0  0
 3P4  CONST_22  N6    C12  C9   C6    180.00   0.0  0
 3P4  CONST_23  C14   C13  C9   C6    180.00   0.0  0
 3P4  CONST_26  C16   N6   C12  C9      0.00   0.0  0
 3P4  CONST_27  C16   C14  C13  C9      0.00   0.0  0
 3P4  CONST_28  C14   C13  C9   C12     0.00   0.0  0
 3P4  CONST_29  C14   C16  N6   C12     0.00   0.0  0
 3P4  CONST_30  N6    C12  C9   C13     0.00   0.0  0
 3P4  CONST_31  N6    C16  C14  C13     0.00   0.0  0
 3P4  CONST_32  C7    N2   C2   C1    180.00   0.0  0
 3P4  CONST_33  C7    N2   N3   C3    180.00   0.0  0
 3P4  CONST_34  O1    C5   C3   C1    180.00   0.0  0
 3P4  CONST_35  C4    C2   C1   C3    180.00   0.0  0
 3P4  CONST_36  C4    C2   C1   N1      0.00   0.0  0
 3P4  CONST_37  N3    N2   C2   C4    180.00   0.0  0
 3P4  CONST_38  C7    N2   C2   C4      0.00   0.0  0
 3P4  CONST_39  O1    C5   C3   N3      0.00   0.0  0
 3P4  CONST_40  O1    C5   N4   C6    180.00   0.0  0
 3P4  CONST_41  O2    C12  C9   C6      0.00   0.0  0
 3P4  CONST_42  C20   C14  C13  C9    180.00   0.0  0
 3P4  CONST_43  O2    C12  C9   C13   180.00   0.0  0
 3P4  CONST_44  C20   C14  C16  N6    180.00   0.0  0
 3P4  CONST_45  C16   N6   C12  O2    180.00   0.0  0
 3P4  CONST_46  H3    N3   C3   C1    180.00   0.0  0
 3P4  CONST_47  H4    N4   C5   C3    180.00   0.0  0
 3P4  CONST_48  H13   C13  C9   C6      0.00   0.0  0
 3P4  CONST_49  H16   C16  N6   C12   180.00   0.0  0
 3P4  Var_01    C11   N5   C10  C7    -23.04  30.0  1
 3P4  Var_02    C8    C4   C2   C1    -90.11  30.0  2
 3P4  Var_03    C18   C15  N5   C10   -71.09  30.0  3
 3P4  Var_04    O3    C20  C14  C13   -23.91  30.0  2
 3P4  Var_05    C19   C17  O2   C12  -177.94  30.0  3
 3P4  Var_06    H231  C23  C20  C14    -2.09   0.0  2
 3P4  Var_07    H8C1  C8   C4   C2     59.21  30.0  3
 3P4  Var_08    H181  C18  C15  N5    -59.93  30.0  3
 3P4  Var_09    C21   C19  C17  O2    177.90  30.0  3
 3P4  Var_10    C22   C21  C19  C17   116.98  30.0  3
 3P4  Var_11    H221  C22  C21  C19     0.36   0.0  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
 3P4  chir_01  C7  N2  C10  C11  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
 3P4  plan-1  C6    0.020
 3P4  plan-1  C9    0.020
 3P4  plan-1  C12   0.020
 3P4  plan-1  C13   0.020
 3P4  plan-1  N6    0.020
 3P4  plan-1  O2    0.020
 3P4  plan-1  C14   0.020
 3P4  plan-1  C16   0.020
 3P4  plan-1  C20   0.020
 3P4  plan-1  H13   0.020
 3P4  plan-1  H16   0.020
 3P4  plan-2  C1    0.020
 3P4  plan-2  C2    0.020
 3P4  plan-2  C3    0.020
 3P4  plan-2  N1    0.020
 3P4  plan-2  N2    0.020
 3P4  plan-2  C4    0.020
 3P4  plan-2  N3    0.020
 3P4  plan-2  C5    0.020
 3P4  plan-2  C6    0.020
 3P4  plan-2  C7    0.020
 3P4  plan-2  N4    0.020
 3P4  plan-2  O1    0.020
 3P4  plan-2  C9    0.020
 3P4  plan-2  H3    0.020
 3P4  plan-2  H4    0.020
 3P4  plan-3  C14   0.020
 3P4  plan-3  C20   0.020
 3P4  plan-3  O3    0.020
 3P4  plan-3  C23   0.020
 3P4  plan-3  H231  0.020
 3P4  plan-3  H232  0.020
 3P4  plan-4  C19   0.020
 3P4  plan-4  C21   0.020
 3P4  plan-4  C22   0.020
 3P4  plan-4  H21   0.020
 3P4  plan-4  H221  0.020
 3P4  plan-4  H222  0.020

