# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 25 20:19:02 2021
#   Inital geometry file: a 167 line input string
#   Ligand name: N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C(=O)CN(CCC(O)=O)CCc3ccccc3)cc1
#
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
 U77  U77  N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine  ligand  67  36  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U77
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
 U77  C01   C  CR16  0  -0.205  -24.9648   3.1289  15.7216
 U77  C02   C  CR16  0  -0.299  -24.2852   3.9810  14.8683
 U77  C03   C  CR6   0   0.142  -24.9251   4.5656  13.7764
 U77  C04   C  CR16  0  -0.291  -26.2735   4.2886  13.5636
 U77  C05   C  CR16  0  -0.217  -26.9722   3.4440  14.4114
 U77  C06   C  CR6   0  -0.222  -26.3075   2.8662  15.4833
 U77  C07   C  CH2   0  -0.522  -24.1961   5.5153  12.8734
 U77  C08   C  CH2   0  -0.307  -24.4470   6.9670  13.2942
 U77  C10   C  C     0   0.574  -24.4375   8.3196  11.2882
 U77  C11   C  CH2   0  -0.472  -22.4473   8.3425  12.7635
 U77  C13   C  CH2   0  -0.472  -23.7059   9.3063  10.3794
 U77  C14   C  CR5   0   0.389  -22.3949   9.6513  13.4724
 U77  C16   C  CH2   0  -0.261  -24.8336  11.3724   9.8581
 U77  C17   C  CH2   0  -0.283  -24.3951   9.7368   8.0873
 U77  C18   C  CH2   0  -0.525  -25.5997  11.4942  11.1775
 U77  C19   C  CR6   0   0.134  -25.7914  12.9332  11.5629
 U77  C20   C  CR16  0  -0.308  -26.8453  13.6775  11.0361
 U77  C21   C  CR16  0  -0.241  -26.9995  15.0198  11.3557
 U77  C22   C  CR16  0  -0.273  -26.0974  15.6409  12.2106
 U77  C23   C  CR16  0  -0.244  -25.0427  14.9099  12.7414
 U77  C24   C  CR16  0  -0.316  -24.8929  13.5675  12.4181
 U77  C25   C  CH2   0  -0.589  -24.7848   8.3147   7.7228
 U77  C26   C  CR15  0  -0.373  -21.7050  10.7930  13.2327
 U77  C27   C  CR15  0  -0.339  -22.0577  11.7030  14.2769
 U77  C28   C  CR15  0  -0.007  -22.9388  11.0424  15.0621
 U77  C34   C  C     0   0.574  -26.2484   8.0427   7.9387
 U77  N09   N  NT    0  -0.453  -23.7945   7.9188  12.4139
 U77  N15   N  NT    0  -0.389  -24.6009   9.9965   9.4921
 U77  N33   N  NC2   0  -0.887  -26.6909   0.2997  15.9913
 U77  O12   O  O     0  -0.471  -25.5435   7.8989  10.9978
 U77  O29   O  O     0  -0.409  -23.1470   9.7965  14.5847
 U77  O31   O  OS    0  -0.653  -28.6015   2.0049  16.3915
 U77  O32   O  OS    0  -0.668  -26.6190   1.8716  17.9101
 U77  O35   O  O     0  -0.453  -27.1195   8.8752   7.8962
 U77  O36   O  OH1   0  -0.600  -26.4968   6.7471   8.1070
 U77  S30   S  S     0   1.360  -27.1738   1.7722  16.5675
 U77  H011  H  HCR6  0   0.283  -24.4484   2.6806  16.5599
 U77  H021  H  HCR6  0   0.265  -23.2389   4.1914  15.0529
 U77  H041  H  HCR6  0   0.264  -26.7886   4.7351  12.7214
 U77  H051  H  HCR6  0   0.282  -28.0188   3.2420  14.2292
 U77  H072  H  HCH2  0   0.264  -24.5320   5.3804  11.8438
 U77  H071  H  HCH2  0   0.256  -23.1241   5.3060  12.8946
 U77  H082  H  HCH2  0   0.262  -24.0816   7.1270  14.3095
 U77  H081  H  HCH2  0   0.263  -25.5178   7.1676  13.3112
 U77  H112  H  HCH2  0   0.296  -22.0078   7.5572  13.3839
 U77  H111  H  HCH2  0   0.294  -21.8082   8.4008  11.8820
 U77  H132  H  HCH2  0   0.286  -22.9568   8.7338   9.8168
 U77  H131  H  HCH2  0   0.263  -23.1269  10.0246  10.9680
 U77  H162  H  HCH2  0   0.195  -23.9003  11.9575   9.9304
 U77  H161  H  HCH2  0   0.237  -25.4299  11.8415   9.0722
 U77  H172  H  HCH2  0   0.217  -23.3554   9.9077   7.7664
 U77  H171  H  HCH2  0   0.238  -25.0117  10.4312   7.5159
 U77  H182  H  HCH2  0   0.246  -26.5615  10.9899  11.0648
 U77  H181  H  HCH2  0   0.238  -25.0614  10.9776  11.9774
 U77  H201  H  HCR6  0   0.246  -27.5551  13.1989  10.3708
 U77  H211  H  HCR6  0   0.252  -27.8261  15.5810  10.9388
 U77  H221  H  HCR6  0   0.253  -26.2186  16.6861  12.4642
 U77  H231  H  HCR6  0   0.250  -24.3371  15.3850  13.4114
 U77  H241  H  HCR6  0   0.258  -24.0715  12.9998  12.8417
 U77  H252  H  HCH2  0   0.263  -24.1852   7.5822   8.2660
 U77  H251  H  HCH2  0   0.285  -24.5732   8.1432   6.6617
 U77  H261  H  HCR5  0   0.268  -21.0288  10.9663  12.4105
 U77  H271  H  HCR5  0   0.267  -21.7066  12.7125  14.4157
 U77  H281  H  HCR5  0   0.281  -23.4804  11.3166  15.9529
 U77  H332  H  HNC2  0   0.418  -26.8488  -0.4341  16.6761
 U77  H331  H  HNC2  0   0.415  -27.1402   0.0582  15.1137
 U77  H2    H  HOH1  0   0.472  -27.4510   6.6057   8.1944

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
 U77  O35  C34   double    1.206  0.020  1.206
 U77  C34  C25   single    1.504  0.020  1.504
 U77  C34  O36   single    1.330  0.020  1.330
 U77  C25  C17   single    1.519  0.020  1.519
 U77  C17  N15   single    1.443  0.020  1.443
 U77  N15  C16   single    1.443  0.020  1.443
 U77  N15  C13   single    1.437  0.020  1.437
 U77  C16  C18   single    1.531  0.020  1.531
 U77  C13  C10   single    1.528  0.020  1.528
 U77  C18  C19   single    1.502  0.020  1.502
 U77  C20  C19   aromatic  1.394  0.020  1.394
 U77  C20  C21   aromatic  1.388  0.020  1.388
 U77  C19  C24   aromatic  1.393  0.020  1.393
 U77  O12  C10   double    1.218  0.020  1.218
 U77  C21  C22   aromatic  1.389  0.020  1.389
 U77  C10  N09   single    1.357  0.020  1.357
 U77  C24  C23   aromatic  1.389  0.020  1.389
 U77  C22  C23   aromatic  1.389  0.020  1.389
 U77  N09  C11   single    1.455  0.020  1.455
 U77  N09  C08   single    1.451  0.020  1.451
 U77  C11  C14   single    1.489  0.020  1.489
 U77  C07  C08   single    1.532  0.020  1.532
 U77  C07  C03   single    1.500  0.020  1.500
 U77  C26  C14   aromatic  1.355  0.020  1.355
 U77  C26  C27   aromatic  1.429  0.020  1.429
 U77  C14  O29   aromatic  1.351  0.020  1.351
 U77  C03  C04   aromatic  1.393  0.020  1.393
 U77  C03  C02   aromatic  1.394  0.020  1.394
 U77  C04  C05   aromatic  1.386  0.020  1.386
 U77  C27  C28   aromatic  1.352  0.020  1.352
 U77  C02  C01   aromatic  1.384  0.020  1.384
 U77  O29  C28   aromatic  1.350  0.020  1.350
 U77  C05  C06   aromatic  1.387  0.020  1.387
 U77  C01  C06   aromatic  1.389  0.020  1.389
 U77  C06  S30   single    1.767  0.020  1.767
 U77  N33  S30   single    1.653  0.020  1.653
 U77  O31  S30   double    1.457  0.020  1.457
 U77  S30  O32   double    1.456  0.020  1.456
 U77  C01  H011  single    0.930  0.020  1.080
 U77  C02  H021  single    0.930  0.020  1.080
 U77  C04  H041  single    0.930  0.020  1.080
 U77  C05  H051  single    0.930  0.020  1.080
 U77  C07  H072  single    0.970  0.020  1.090
 U77  C07  H071  single    0.970  0.020  1.090
 U77  C08  H082  single    0.970  0.020  1.090
 U77  C08  H081  single    0.970  0.020  1.090
 U77  C11  H112  single    0.970  0.020  1.090
 U77  C11  H111  single    0.970  0.020  1.090
 U77  C13  H132  single    0.970  0.020  1.090
 U77  C13  H131  single    0.970  0.020  1.090
 U77  C16  H162  single    0.970  0.020  1.090
 U77  C16  H161  single    0.970  0.020  1.090
 U77  C17  H172  single    0.970  0.020  1.090
 U77  C17  H171  single    0.970  0.020  1.090
 U77  C18  H182  single    0.970  0.020  1.090
 U77  C18  H181  single    0.970  0.020  1.090
 U77  C20  H201  single    0.930  0.020  1.080
 U77  C21  H211  single    0.930  0.020  1.080
 U77  C22  H221  single    0.930  0.020  1.080
 U77  C23  H231  single    0.930  0.020  1.080
 U77  C24  H241  single    0.930  0.020  1.080
 U77  C25  H252  single    0.970  0.020  1.090
 U77  C25  H251  single    0.970  0.020  1.090
 U77  C26  H261  single    0.930  0.020  1.080
 U77  C27  H271  single    0.930  0.020  1.080
 U77  C28  H281  single    0.930  0.020  1.080
 U77  N33  H332  single    0.890  0.020  1.040
 U77  N33  H331  single    0.890  0.020  1.040
 U77  O36  H2    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
 U77  H011  C01  C06   121.07  3.000
 U77  H011  C01  C02   119.90  3.000
 U77  C06   C01  C02   119.03  3.000
 U77  H021  C02  C03   119.70  3.000
 U77  H021  C02  C01   119.26  3.000
 U77  C03   C02  C01   121.04  3.000
 U77  C07   C03  C04   120.30  3.000
 U77  C04   C03  C02   118.73  3.000
 U77  C07   C03  C02   120.94  3.000
 U77  H041  C04  C05   119.15  3.000
 U77  H041  C04  C03   119.81  3.000
 U77  C05   C04  C03   121.05  3.000
 U77  H051  C05  C06   121.07  3.000
 U77  H051  C05  C04   119.92  3.000
 U77  C06   C05  C04   119.01  3.000
 U77  S30   C06  C05   119.80  3.000
 U77  S30   C06  C01   119.07  3.000
 U77  C05   C06  C01   121.14  3.000
 U77  H071  C07  H072  107.26  3.000
 U77  H071  C07  C08   109.69  3.000
 U77  H072  C07  C08   109.01  3.000
 U77  H071  C07  C03   110.12  3.000
 U77  H072  C07  C03   109.89  3.000
 U77  C08   C07  C03   110.80  3.000
 U77  H081  C08  H082  106.72  3.000
 U77  H081  C08  N09   109.31  3.000
 U77  H082  C08  N09   108.53  3.000
 U77  H081  C08  C07   109.85  3.000
 U77  H082  C08  C07   109.86  3.000
 U77  N09   C08  C07   112.41  3.000
 U77  O12   C10  N09   121.73  3.000
 U77  N09   C10  C13   117.21  3.000
 U77  O12   C10  C13   121.05  3.000
 U77  H111  C11  H112  105.16  3.000
 U77  H111  C11  N09   111.35  3.000
 U77  H112  C11  N09   107.43  3.000
 U77  H111  C11  C14   108.49  3.000
 U77  H112  C11  C14   110.31  3.000
 U77  N09   C11  C14   113.75  3.000
 U77  H131  C13  H132  104.88  3.000
 U77  H131  C13  N15   110.27  3.000
 U77  H132  C13  N15   111.04  3.000
 U77  H131  C13  C10   110.93  3.000
 U77  H132  C13  C10   107.14  3.000
 U77  N15   C13  C10   112.29  3.000
 U77  O29   C14  C26   109.80  3.000
 U77  O29   C14  C11   117.83  3.000
 U77  C26   C14  C11   132.37  3.000
 U77  H161  C16  H162  106.32  3.000
 U77  H161  C16  N15   108.37  3.000
 U77  H162  C16  N15   112.69  3.000
 U77  H161  C16  C18   108.23  3.000
 U77  H162  C16  C18   108.94  3.000
 U77  N15   C16  C18   112.05  3.000
 U77  H171  C17  H172  106.39  3.000
 U77  H171  C17  N15   108.36  3.000
 U77  H172  C17  N15   112.97  3.000
 U77  H171  C17  C25   108.99  3.000
 U77  H172  C17  C25   108.51  3.000
 U77  N15   C17  C25   111.44  3.000
 U77  H181  C18  H182  106.91  3.000
 U77  H181  C18  C19   109.12  3.000
 U77  H182  C18  C19   110.89  3.000
 U77  H181  C18  C16   110.27  3.000
 U77  H182  C18  C16   108.37  3.000
 U77  C19   C18  C16   111.18  3.000
 U77  C24   C19  C20   118.46  3.000
 U77  C24   C19  C18   120.76  3.000
 U77  C20   C19  C18   120.75  3.000
 U77  H201  C20  C21   119.69  3.000
 U77  H201  C20  C19   119.42  3.000
 U77  C21   C20  C19   120.89  3.000
 U77  H211  C21  C22   120.06  3.000
 U77  H211  C21  C20   119.82  3.000
 U77  C22   C21  C20   120.12  3.000
 U77  H221  C22  C23   120.25  3.000
 U77  H221  C22  C21   120.22  3.000
 U77  C23   C22  C21   119.53  3.000
 U77  H231  C23  C24   119.86  3.000
 U77  H231  C23  C22   120.03  3.000
 U77  C24   C23  C22   120.11  3.000
 U77  H241  C24  C23   119.78  3.000
 U77  H241  C24  C19   119.33  3.000
 U77  C23   C24  C19   120.90  3.000
 U77  H251  C25  H252  105.71  3.000
 U77  H251  C25  C34   107.38  3.000
 U77  H252  C25  C34   109.98  3.000
 U77  H251  C25  C17   109.24  3.000
 U77  H252  C25  C17   111.59  3.000
 U77  C34   C25  C17   112.61  3.000
 U77  H261  C26  C27   127.54  3.000
 U77  H261  C26  C14   126.11  3.000
 U77  C27   C26  C14   106.34  3.000
 U77  H271  C27  C28   126.50  3.000
 U77  H271  C27  C26   127.59  3.000
 U77  C28   C27  C26   105.90  3.000
 U77  H281  C28  O29   116.70  3.000
 U77  H281  C28  C27   133.07  3.000
 U77  O29   C28  C27   110.23  3.000
 U77  O36   C34  O35   122.83  3.000
 U77  O36   C34  C25   112.09  3.000
 U77  O35   C34  C25   124.96  3.000
 U77  C11   N09  C10   123.51  3.000
 U77  C11   N09  C08   117.48  3.000
 U77  C10   N09  C08   118.93  3.000
 U77  C17   N15  C16   116.20  3.000
 U77  C16   N15  C13   113.70  3.000
 U77  C17   N15  C13   115.20  3.000
 U77  H331  N33  H332  110.00  3.000
 U77  H331  N33  S30   112.58  3.000
 U77  H332  N33  S30   111.28  3.000
 U77  C28   O29  C14   107.72  3.000
 U77  H2    O36  C34   109.73  3.000
 U77  O32   S30  O31   118.29  3.000
 U77  O32   S30  N33   105.71  3.000
 U77  O31   S30  N33   112.73  3.000
 U77  O32   S30  C06   109.67  3.000
 U77  O31   S30  C06   107.90  3.000
 U77  N33   S30  C06   101.21  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
 U77  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 U77  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 U77  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 U77  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 U77  CONST_05  C06   C05  C04  C03     0.00   0.0  0
 U77  CONST_06  C06   C01  C02  C03     0.00   0.0  0
 U77  CONST_07  C28   C27  C26  C14     0.00   0.0  0
 U77  CONST_08  C27   C28  O29  C14     0.00   0.0  0
 U77  CONST_09  C22   C21  C20  C19     0.00   0.0  0
 U77  CONST_10  C22   C23  C24  C19     0.00   0.0  0
 U77  CONST_11  C23   C24  C19  C20     0.00   0.0  0
 U77  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 U77  CONST_13  C24   C19  C20  C21     0.00   0.0  0
 U77  CONST_14  C24   C23  C22  C21     0.00   0.0  0
 U77  CONST_15  C28   O29  C14  C26     0.00   0.0  0
 U77  CONST_16  O29   C28  C27  C26     0.00   0.0  0
 U77  CONST_17  O29   C14  C26  C27     0.00   0.0  0
 U77  CONST_18  C07   C03  C02  C01   180.00   0.0  0
 U77  CONST_19  S30   C06  C01  C02   180.00   0.0  0
 U77  CONST_20  S30   C06  C05  C04   180.00   0.0  0
 U77  CONST_21  C07   C03  C04  C05   180.00   0.0  0
 U77  CONST_22  C27   C26  C14  C11   180.00   0.0  0
 U77  CONST_23  C28   O29  C14  C11   180.00   0.0  0
 U77  CONST_24  C21   C20  C19  C18   180.00   0.0  0
 U77  CONST_25  C23   C24  C19  C18   180.00   0.0  0
 U77  CONST_26  H051  C05  C06  C01   180.00   0.0  0
 U77  CONST_27  H041  C04  C03  C02   180.00   0.0  0
 U77  CONST_28  H011  C01  C02  C03   180.00   0.0  0
 U77  CONST_29  H021  C02  C03  C04   180.00   0.0  0
 U77  CONST_30  H271  C27  C26  C14   180.00   0.0  0
 U77  CONST_31  H281  C28  O29  C14   180.00   0.0  0
 U77  CONST_32  H211  C21  C20  C19   180.00   0.0  0
 U77  CONST_33  H231  C23  C24  C19   180.00   0.0  0
 U77  CONST_34  H241  C24  C19  C20   180.00   0.0  0
 U77  CONST_35  H221  C22  C21  C20   180.00   0.0  0
 U77  CONST_36  H201  C20  C21  C22   180.00   0.0  0
 U77  CONST_37  H261  C26  C27  C28   180.00   0.0  0
 U77  CONST_38  C13   C10  N09  C08   180.00   0.0  0
 U77  CONST_39  O12   C10  N09  C08     0.00   0.0  0
 U77  CONST_40  C13   C10  N09  C11     0.00   0.0  0
 U77  CONST_41  O12   C10  N09  C11   180.00   0.0  0
 U77  CONST_42  H2    O36  C34  C25   180.00   0.0  0
 U77  Var_01    N33   S30  C06  C01   -80.02  30.0  2
 U77  Var_02    C08   C07  C03  C02   -95.36  30.0  2
 U77  Var_03    C20   C19  C18  C16    83.58  30.0  2
 U77  Var_04    N09   C11  C14  C26  -126.55  30.0  3
 U77  Var_05    N09   C08  C07  C03  -177.98  30.0  3
 U77  Var_06    C14   C11  N09  C08   -98.32  30.0  3
 U77  Var_07    N15   C16  C18  C19   178.12  30.0  1
 U77  Var_08    H332  N33  S30  C06   161.39  30.0  3
 U77  Var_09    C10   N09  C08  C07    86.12  30.0  1
 U77  Var_10    C17   N15  C13  C10  -116.19  30.0  3
 U77  Var_11    C25   C17  N15  C13    69.33  30.0  2
 U77  Var_12    C18   C16  N15  C13   -66.88  30.0  3
 U77  Var_13    O35   C34  C25  C17    27.18  30.0  1
 U77  Var_14    N15   C17  C25  C34    63.28  30.0  3
 U77  Var_15    N15   C13  C10  N09  -160.54  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
 U77  plan-1  C11   0.020
 U77  plan-1  C14   0.020
 U77  plan-1  C26   0.020
 U77  plan-1  C27   0.020
 U77  plan-1  C28   0.020
 U77  plan-1  O29   0.020
 U77  plan-1  H261  0.020
 U77  plan-1  H271  0.020
 U77  plan-1  H281  0.020
 U77  plan-2  C01   0.020
 U77  plan-2  C02   0.020
 U77  plan-2  C03   0.020
 U77  plan-2  C04   0.020
 U77  plan-2  C05   0.020
 U77  plan-2  C06   0.020
 U77  plan-2  C07   0.020
 U77  plan-2  S30   0.020
 U77  plan-2  H011  0.020
 U77  plan-2  H021  0.020
 U77  plan-2  H041  0.020
 U77  plan-2  H051  0.020
 U77  plan-3  C18   0.020
 U77  plan-3  C19   0.020
 U77  plan-3  C20   0.020
 U77  plan-3  C21   0.020
 U77  plan-3  C22   0.020
 U77  plan-3  C23   0.020
 U77  plan-3  C24   0.020
 U77  plan-3  H201  0.020
 U77  plan-3  H211  0.020
 U77  plan-3  H221  0.020
 U77  plan-3  H231  0.020
 U77  plan-3  H241  0.020
 U77  plan-4  C08   0.020
 U77  plan-4  C10   0.020
 U77  plan-4  C11   0.020
 U77  plan-4  C13   0.020
 U77  plan-4  N09   0.020
 U77  plan-4  O12   0.020
 U77  plan-5  C25   0.020
 U77  plan-5  C34   0.020
 U77  plan-5  O35   0.020
 U77  plan-5  O36   0.020
 U77  plan-5  H2    0.020

