# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 17:25:22 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(dimethylsulfamoyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](=O)(=O)N(C)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
 H03  H03  "3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(dimethylsulfamoyl)propanamide"
  ligand  62  32  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H03
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
 H03  C01   C  CH3   0  -0.678   5.6984   2.6598  17.1956
 H03  C02   C  CH2   0  -0.506   7.2218   2.7043  17.1105
 H03  C03   C  CR6   0   0.228   7.6962   3.8381  16.2498
 H03  N04   N  N     0  -0.500   7.4533   5.0712  16.7136
 H03  C05   C  CR6   0   0.508   7.8486   6.0875  15.9573
 H03  N06   N  NH2   0  -0.825   7.5529   7.3393  16.3959
 H03  N07   N  N     0  -0.501   8.4843   6.0029  14.7873
 H03  C08   C  CR6   0   0.437   8.7337   4.7842  14.3264
 H03  N09   N  NH2   0  -0.824   9.3596   4.6670  13.1395
 H03  C10   C  CR6   0   0.125   8.3369   3.6350  15.0481
 H03  O11   O  O2    0  -0.496   8.6346   2.4013  14.5435
 H03  C12   C  CH2   0  -0.182   7.6156   1.8221  13.7315
 H03  C13   C  CH2   0  -0.499   8.2213   0.6892  12.9280
 H03  C14   C  CH2   0  -0.190   8.8436  -0.4218  13.7486
 H03  O15   O  O2    0  -0.473   7.8155  -1.0562  14.4905
 H03  C16   C  CR6   0   0.364   8.1196  -2.1000  15.2872
 H03  C17   C  CR16  0  -0.376   9.4157  -2.5620  15.4981
 H03  C18   C  CR16  0  -0.253   9.6379  -3.6445  16.3423
 H03  C19   C  CR16  0  -0.268   8.5785  -4.2719  16.9746
 H03  C20   C  CR16  0  -0.295   7.2872  -3.8050  16.7546
 H03  C21   C  CR6   0   0.022   7.0333  -2.7269  15.9190
 H03  C22   C  CH2   0  -0.510   5.6324  -2.2204  15.7158
 H03  C23   C  CH2   0  -0.582   5.3627  -0.9802  16.5827
 H03  C24   C  C     0   0.552   3.9956  -0.3786  16.3690
 H03  O25   O  O     0  -0.423   3.1282  -0.3331  17.2108
 H03  N26   N  NC1   0  -0.823   3.8035   0.1310  15.1026
 H03  S27   S  S     0   1.528   2.4439   1.0580  14.7015
 H03  O28   O  OS    0  -0.631   2.5132   2.3208  15.4038
 H03  O29   O  OS    0  -0.631   1.2822   0.2193  14.8769
 H03  N30   N  N     0  -0.559   2.6659   1.3362  13.1102
 H03  C31   C  CH3   0  -0.527   2.5690   0.1937  12.2064
 H03  C32   C  CH3   0  -0.536   3.6350   2.3510  12.7079
 H03  H012  H  HCH3  0   0.234   5.3741   1.8553  17.8561
 H03  H011  H  HCH3  0   0.234   5.2990   3.5934  17.5900
 H03  H013  H  HCH3  0   0.225   5.2521   2.4940  16.2148
 H03  H021  H  HCH2  0   0.249   7.6348   2.8437  18.1128
 H03  H022  H  HCH2  0   0.248   7.6035   1.7524  16.7410
 H03  H062  H  HNH2  0   0.384   7.3156   7.4398  17.3681
 H03  H061  H  HNH2  0   0.384   8.0674   8.1041  15.9938
 H03  H092  H  HNH2  0   0.391   9.7791   5.4899  12.7410
 H03  H091  H  HNH2  0   0.400   9.7656   3.7848  12.8785
 H03  H121  H  HCH2  0   0.233   6.7897   1.4688  14.3599
 H03  H122  H  HCH2  0   0.234   7.2010   2.5700  13.0468
 H03  H132  H  HCH2  0   0.248   7.4467   0.2758  12.2772
 H03  H131  H  HCH2  0   0.248   8.9961   1.0902  12.2696
 H03  H142  H  HCH2  0   0.237   9.3286  -1.1434  13.0821
 H03  H141  H  HCH2  0   0.228   9.6147  -0.0232  14.4155
 H03  H171  H  HCR6  0   0.276  10.2620  -2.0930  15.0146
 H03  H181  H  HCR6  0   0.255  10.6513  -3.9916  16.4980
 H03  H191  H  HCR6  0   0.248   8.7491  -5.1161  17.6292
 H03  H201  H  HCR6  0   0.248   6.4503  -4.2923  17.2415
 H03  H222  H  HCH2  0   0.258   5.4607  -1.9958  14.6617
 H03  H221  H  HCH2  0   0.265   4.9228  -3.0041  15.9874
 H03  H231  H  HCH2  0   0.278   5.4490  -1.2429  17.6367
 H03  H232  H  HCH2  0   0.291   6.1127  -0.2123  16.3757
 H03  H261  H  HNC1  0   0.455   4.6100   0.2251  14.4948
 H03  H313  H  HCH3  0   0.268   2.3312   0.5731  11.2145
 H03  H312  H  HCH3  0   0.245   3.5063  -0.3658  12.1494
 H03  H311  H  HCH3  0   0.270   1.7701  -0.4765  12.5091
 H03  H323  H  HCH3  0   0.269   3.3871   2.6591  11.6940
 H03  H321  H  HCH3  0   0.273   3.5738   3.2243  13.3494
 H03  H322  H  HCH3  0   0.248   4.6615   1.9725  12.7095

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
 H03  C02  C01   single    1.526  0.020  1.526
 H03  C03  C02   single    1.500  0.020  1.500
 H03  N04  C03   aromatic  1.340  0.020  1.340
 H03  C05  N04   aromatic  1.327  0.020  1.327
 H03  N06  C05   single    1.359  0.020  1.359
 H03  N07  C05   aromatic  1.334  0.020  1.334
 H03  C08  N07   aromatic  1.327  0.020  1.327
 H03  N09  C08   single    1.347  0.020  1.347
 H03  C10  C08   aromatic  1.414  0.020  1.414
 H03  O11  C10   single    1.366  0.020  1.366
 H03  C12  O11   single    1.426  0.020  1.426
 H03  C13  C12   single    1.515  0.020  1.515
 H03  C14  C13   single    1.515  0.020  1.515
 H03  O15  C14   single    1.418  0.020  1.418
 H03  C16  O15   single    1.348  0.020  1.348
 H03  C17  C16   aromatic  1.392  0.020  1.392
 H03  C18  C17   aromatic  1.391  0.020  1.391
 H03  C19  C18   aromatic  1.384  0.020  1.384
 H03  C20  C19   aromatic  1.391  0.020  1.391
 H03  C21  C20   aromatic  1.387  0.020  1.387
 H03  C22  C21   single    1.503  0.020  1.503
 H03  C23  C22   single    1.537  0.020  1.537
 H03  C24  C23   single    1.509  0.020  1.509
 H03  O25  C24   double    1.210  0.020  1.210
 H03  N26  C24   single    1.378  0.020  1.378
 H03  S27  N26   single    1.694  0.020  1.694
 H03  O28  S27   double    1.447  0.020  1.447
 H03  O29  S27   double    1.444  0.020  1.444
 H03  N30  S27   single    1.631  0.020  1.631
 H03  C31  N30   single    1.460  0.020  1.460
 H03  C32  N30   single    1.460  0.020  1.460
 H03  C03  C10   aromatic  1.377  0.020  1.377
 H03  C16  C21   aromatic  1.404  0.020  1.404
 H03  C01  H012  single    0.970  0.020  1.090
 H03  C01  H011  single    0.970  0.020  1.090
 H03  C01  H013  single    0.970  0.020  1.090
 H03  C02  H021  single    0.970  0.020  1.090
 H03  C02  H022  single    0.970  0.020  1.090
 H03  N06  H062  single    0.890  0.020  1.040
 H03  N06  H061  single    0.890  0.020  1.040
 H03  N09  H092  single    0.890  0.020  1.040
 H03  N09  H091  single    0.890  0.020  1.040
 H03  C12  H121  single    0.970  0.020  1.090
 H03  C12  H122  single    0.970  0.020  1.090
 H03  C13  H132  single    0.970  0.020  1.090
 H03  C13  H131  single    0.970  0.020  1.090
 H03  C14  H142  single    0.970  0.020  1.090
 H03  C14  H141  single    0.970  0.020  1.090
 H03  C17  H171  single    0.930  0.020  1.080
 H03  C18  H181  single    0.930  0.020  1.080
 H03  C19  H191  single    0.930  0.020  1.080
 H03  C20  H201  single    0.930  0.020  1.080
 H03  C22  H222  single    0.970  0.020  1.090
 H03  C22  H221  single    0.970  0.020  1.090
 H03  C23  H231  single    0.970  0.020  1.090
 H03  C23  H232  single    0.970  0.020  1.090
 H03  N26  H261  single    0.890  0.020  1.040
 H03  C31  H313  single    0.970  0.020  1.090
 H03  C31  H312  single    0.970  0.020  1.090
 H03  C31  H311  single    0.970  0.020  1.090
 H03  C32  H323  single    0.970  0.020  1.090
 H03  C32  H321  single    0.970  0.020  1.090
 H03  C32  H322  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
 H03  H013  C01  H011  107.82  3.000
 H03  H013  C01  H012  108.11  3.000
 H03  H011  C01  H012  107.70  3.000
 H03  H013  C01  C02   111.27  3.000
 H03  H011  C01  C02   111.17  3.000
 H03  H012  C01  C02   110.62  3.000
 H03  H022  C02  H021  106.85  3.000
 H03  H022  C02  C03   110.77  3.000
 H03  H021  C02  C03   108.07  3.000
 H03  H022  C02  C01   110.06  3.000
 H03  H021  C02  C01   109.25  3.000
 H03  C03   C02  C01   111.69  3.000
 H03  C10   C03  N04   121.49  3.000
 H03  C10   C03  C02   122.43  3.000
 H03  N04   C03  C02   116.08  3.000
 H03  C05   N04  C03   116.97  3.000
 H03  N07   C05  N06   116.43  3.000
 H03  N07   C05  N04   126.38  3.000
 H03  N06   C05  N04   117.17  3.000
 H03  H061  N06  H062  115.54  3.000
 H03  H061  N06  C05   117.39  3.000
 H03  H062  N06  C05   117.09  3.000
 H03  C08   N07  C05   116.91  3.000
 H03  C10   C08  N09   120.63  3.000
 H03  C10   C08  N07   121.10  3.000
 H03  N09   C08  N07   118.26  3.000
 H03  H091  N09  H092  116.52  3.000
 H03  H091  N09  C08   119.52  3.000
 H03  H092  N09  C08   118.14  3.000
 H03  O11   C10  C08   118.98  3.000
 H03  O11   C10  C03   123.86  3.000
 H03  C08   C10  C03   117.14  3.000
 H03  C12   O11  C10   114.94  3.000
 H03  H122  C12  H121  107.04  3.000
 H03  H122  C12  C13   109.29  3.000
 H03  H121  C12  C13   111.36  3.000
 H03  H122  C12  O11   110.43  3.000
 H03  H121  C12  O11   110.06  3.000
 H03  C13   C12  O11   108.67  3.000
 H03  H131  C13  H132  106.42  3.000
 H03  H131  C13  C14   107.71  3.000
 H03  H132  C13  C14   109.65  3.000
 H03  H131  C13  C12   109.17  3.000
 H03  H132  C13  C12   108.38  3.000
 H03  C14   C13  C12   115.16  3.000
 H03  H141  C14  H142  107.38  3.000
 H03  H141  C14  O15   110.79  3.000
 H03  H142  C14  O15   110.16  3.000
 H03  H141  C14  C13   110.63  3.000
 H03  H142  C14  C13   109.59  3.000
 H03  O15   C14  C13   108.28  3.000
 H03  C16   O15  C14   119.49  3.000
 H03  C21   C16  C17   120.26  3.000
 H03  C21   C16  O15   115.92  3.000
 H03  C17   C16  O15   123.82  3.000
 H03  H171  C17  C18   118.95  3.000
 H03  H171  C17  C16   121.12  3.000
 H03  C18   C17  C16   119.94  3.000
 H03  H181  C18  C19   120.36  3.000
 H03  H181  C18  C17   119.11  3.000
 H03  C19   C18  C17   120.53  3.000
 H03  H191  C19  C20   120.27  3.000
 H03  H191  C19  C18   120.63  3.000
 H03  C20   C19  C18   119.09  3.000
 H03  H201  C20  C21   118.59  3.000
 H03  H201  C20  C19   119.67  3.000
 H03  C21   C20  C19   121.74  3.000
 H03  C22   C21  C20   120.91  3.000
 H03  C22   C21  C16   120.63  3.000
 H03  C20   C21  C16   118.44  3.000
 H03  H221  C22  H222  106.60  3.000
 H03  H221  C22  C23   108.97  3.000
 H03  H222  C22  C23   110.55  3.000
 H03  H221  C22  C21   109.29  3.000
 H03  H222  C22  C21   110.27  3.000
 H03  C23   C22  C21   111.04  3.000
 H03  H232  C23  H231  107.35  3.000
 H03  H232  C23  C24   108.35  3.000
 H03  H231  C23  C24   107.75  3.000
 H03  H232  C23  C22   109.86  3.000
 H03  H231  C23  C22   109.70  3.000
 H03  C24   C23  C22   113.63  3.000
 H03  N26   C24  O25   121.70  3.000
 H03  N26   C24  C23   113.81  3.000
 H03  O25   C24  C23   124.48  3.000
 H03  H261  N26  S27   116.46  3.000
 H03  H261  N26  C24   118.30  3.000
 H03  S27   N26  C24   122.13  3.000
 H03  N30   S27  O29   109.11  3.000
 H03  N30   S27  O28   108.56  3.000
 H03  O29   S27  O28   119.13  3.000
 H03  N30   S27  N26   102.43  3.000
 H03  O29   S27  N26   107.41  3.000
 H03  O28   S27  N26   108.92  3.000
 H03  C32   N30  C31   114.68  3.000
 H03  C32   N30  S27   118.55  3.000
 H03  C31   N30  S27   117.49  3.000
 H03  H311  C31  H312  109.23  3.000
 H03  H311  C31  H313  107.97  3.000
 H03  H312  C31  H313  108.56  3.000
 H03  H311  C31  N30   111.06  3.000
 H03  H312  C31  N30   112.08  3.000
 H03  H313  C31  N30   107.81  3.000
 H03  H322  C32  H321  109.30  3.000
 H03  H322  C32  H323  108.25  3.000
 H03  H321  C32  H323  108.06  3.000
 H03  H322  C32  N30   112.45  3.000
 H03  H321  C32  N30   111.04  3.000
 H03  H323  C32  N30   107.60  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
 H03  CONST_01  N07   C05  N04  C03     0.00   0.0  0
 H03  CONST_02  N07   C08  C10  C03     0.00   0.0  0
 H03  CONST_03  C08   C10  C03  N04     0.00   0.0  0
 H03  CONST_04  C08   N07  C05  N04     0.00   0.0  0
 H03  CONST_05  C10   C03  N04  C05     0.00   0.0  0
 H03  CONST_06  C10   C08  N07  C05     0.00   0.0  0
 H03  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 H03  CONST_08  C19   C20  C21  C16     0.00   0.0  0
 H03  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 H03  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 H03  CONST_11  C21   C16  C17  C18     0.00   0.0  0
 H03  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 H03  CONST_13  C05   N04  C03  C02   180.00   0.0  0
 H03  CONST_14  C08   C10  C03  C02   180.00   0.0  0
 H03  CONST_15  N06   C05  N04  C03   180.00   0.0  0
 H03  CONST_16  N09   C08  C10  C03   180.00   0.0  0
 H03  CONST_17  O11   C10  C03  N04   180.00   0.0  0
 H03  CONST_18  N09   C08  N07  C05   180.00   0.0  0
 H03  CONST_19  C08   N07  C05  N06   180.00   0.0  0
 H03  CONST_20  O11   C10  C08  N07   180.00   0.0  0
 H03  CONST_21  C18   C17  C16  O15   180.00   0.0  0
 H03  CONST_22  C20   C21  C16  O15   180.00   0.0  0
 H03  CONST_23  C22   C21  C16  C17   180.00   0.0  0
 H03  CONST_24  C22   C21  C20  C19   180.00   0.0  0
 H03  CONST_25  H181  C18  C17  C16   180.00   0.0  0
 H03  CONST_26  H201  C20  C21  C16   180.00   0.0  0
 H03  CONST_27  H191  C19  C18  C17   180.00   0.0  0
 H03  CONST_28  H201  C20  C19  C18   180.00   0.0  0
 H03  CONST_29  H171  C17  C18  C19   180.00   0.0  0
 H03  CONST_30  H181  C18  C19  C20   180.00   0.0  0
 H03  CONST_31  H191  C19  C20  C21   180.00   0.0  0
 H03  CONST_32  H171  C17  C16  C21   180.00   0.0  0
 H03  CONST_37  H092  N09  C08  N07     0.00   0.0  0
 H03  CONST_39  H092  N09  C08  C10   180.00   0.0  0
 H03  CONST_41  S27   N26  C24  C23   180.00   0.0  0
 H03  CONST_42  S27   N26  C24  O25     0.00   0.0  0
 H03  CONST_43  H261  N26  C24  C23     0.00   0.0  0
 H03  CONST_44  H261  N26  C24  O25   180.00   0.0  0
 H03  Var_01    N04   C03  C02  C01    66.27  30.0  2
 H03  Var_02    C10   C03  C02  C01  -113.33  30.0  2
 H03  Var_03    C12   O11  C10  C03    89.20  30.0  2
 H03  Var_04    C12   O11  C10  C08   -92.59  30.0  2
 H03  Var_05    C17   C16  O15  C14     3.96  30.0  1
 H03  Var_06    C21   C16  O15  C14  -175.98  30.0  1
 H03  Var_07    C23   C22  C21  C16   -78.96  30.0  3
 H03  Var_08    C23   C22  C21  C20    99.71  30.0  3
 H03  Var_09    H021  C02  C03  N04   -53.94  30.0  2
 H03  Var_10    H022  C02  C03  N04  -170.67  30.0  2
 H03  Var_11    H021  C02  C03  C10   126.47  30.0  2
 H03  Var_12    H022  C02  C03  C10     9.74  30.0  2
 H03  Var_13    H222  C22  C21  C16    43.93  30.0  3
 H03  Var_14    H221  C22  C21  C16   160.80  30.0  3
 H03  Var_15    H222  C22  C21  C20  -137.40  30.0  3
 H03  Var_16    H221  C22  C21  C20   -20.53  30.0  3
 H03  Var_17    C13   C12  O11  C10   163.45  30.0  3
 H03  Var_18    C16   O15  C14  C13   178.91  30.0  3
 H03  Var_19    C24   C23  C22  C21   176.91  30.0  3
 H03  Var_20    H012  C01  C02  C03  -177.75  30.0  3
 H03  Var_21    H011  C01  C02  C03   -58.13  30.0  3
 H03  Var_22    H013  C01  C02  C03    62.06  30.0  3
 H03  Var_23    H121  C12  O11  C10   -74.37  30.0  3
 H03  Var_24    H122  C12  O11  C10    43.59  30.0  3
 H03  Var_25    H142  C14  O15  C16    59.07  30.0  3
 H03  Var_26    H141  C14  O15  C16   -59.60  30.0  3
 H03  Var_27    H231  C23  C22  C21   -62.43  30.0  3
 H03  Var_28    H232  C23  C22  C21    55.35  30.0  3
 H03  Var_29    C14   C13  C12  O11    59.11  30.0  1
 H03  Var_30    O15   C14  C13  C12    64.78  30.0  1
 H03  Var_31    O25   C24  C23  C22   115.22  30.0  2
 H03  Var_32    N26   C24  C23  C22   -64.78  30.0  2
 H03  Var_33    O28   S27  N26  C24    67.82  30.0  2
 H03  Var_34    O29   S27  N26  C24   -62.48  30.0  2
 H03  Var_35    N30   S27  N26  C24  -177.34  30.0  2
 H03  Var_36    C31   N30  S27  N26    67.77  30.0  2
 H03  Var_37    C32   N30  S27  N26   -77.20  30.0  2
 H03  Var_38    C31   N30  S27  O28  -177.12  30.0  2
 H03  Var_39    C32   N30  S27  O28    37.90  30.0  2
 H03  Var_40    C31   N30  S27  O29   -45.84  30.0  2
 H03  Var_41    C32   N30  S27  O29   169.18  30.0  2
 H03  Var_42    H132  C13  C12  O11  -177.69  30.0  1
 H03  Var_43    H131  C13  C12  O11   -62.17  30.0  1
 H03  Var_44    H142  C14  C13  C12  -175.03  30.0  1
 H03  Var_45    H141  C14  C13  C12   -56.81  30.0  1
 H03  Var_46    H121  C12  C13  C14   -62.28  30.0  3
 H03  Var_47    H122  C12  C13  C14   179.68  30.0  3
 H03  Var_48    H132  C13  C14  O15   -57.75  30.0  3
 H03  Var_49    H131  C13  C14  O15  -173.15  30.0  3
 H03  Var_50    H222  C22  C23  C24    54.18  30.0  3
 H03  Var_51    H221  C22  C23  C24   -62.67  30.0  3
 H03  Var_52    H231  C23  C24  O25    -6.54  30.0  3
 H03  Var_53    H232  C23  C24  O25  -122.39  30.0  3
 H03  Var_54    H231  C23  C24  N26   173.47  30.0  3
 H03  Var_55    H232  C23  C24  N26    57.61  30.0  3
 H03  Var_56    H313  C31  N30  S27   157.10  30.0  3
 H03  Var_57    H312  C31  N30  S27   -83.49  30.0  3
 H03  Var_58    H311  C31  N30  S27    39.00  30.0  3
 H03  Var_59    H323  C32  N30  S27  -159.05  30.0  3
 H03  Var_60    H321  C32  N30  S27   -40.99  30.0  3
 H03  Var_61    H322  C32  N30  S27    81.84  30.0  3
 H03  Var_62    H261  N26  S27  O28   -91.85  30.0  3
 H03  Var_63    H261  N26  S27  O29   137.85  30.0  3
 H03  Var_64    H261  N26  S27  N30    23.00  30.0  3
 H03  Var_65    H323  C32  N30  C31    55.02  30.0  3
 H03  Var_66    H321  C32  N30  C31   173.09  30.0  3
 H03  Var_67    H322  C32  N30  C31   -64.09  30.0  3
 H03  Var_68    H313  C31  N30  C32   -56.60  30.0  3
 H03  Var_69    H312  C31  N30  C32    62.81  30.0  3
 H03  Var_70    H311  C31  N30  C32  -174.70  30.0  3

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
 H03  plan-1  C02   0.020
 H03  plan-1  C03   0.020
 H03  plan-1  N04   0.020
 H03  plan-1  C05   0.020
 H03  plan-1  N06   0.020
 H03  plan-1  N07   0.020
 H03  plan-1  C08   0.020
 H03  plan-1  N09   0.020
 H03  plan-1  C10   0.020
 H03  plan-1  O11   0.020
 H03  plan-2  O15   0.020
 H03  plan-2  C16   0.020
 H03  plan-2  C17   0.020
 H03  plan-2  C18   0.020
 H03  plan-2  C19   0.020
 H03  plan-2  C20   0.020
 H03  plan-2  C21   0.020
 H03  plan-2  C22   0.020
 H03  plan-2  H171  0.020
 H03  plan-2  H181  0.020
 H03  plan-2  H191  0.020
 H03  plan-2  H201  0.020
 H03  plan-3  C23   0.020
 H03  plan-3  C24   0.020
 H03  plan-3  O25   0.020
 H03  plan-3  N26   0.020
 H03  plan-3  S27   0.020
 H03  plan-3  H261  0.020
 H03  plan-4  C05   0.020
 H03  plan-4  N06   0.020
 H03  plan-4  H062  0.020
 H03  plan-4  H061  0.020
 H03  plan-5  C08   0.020
 H03  plan-5  N09   0.020
 H03  plan-5  H092  0.020
 H03  plan-5  H091  0.020

