# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 16:23:47 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: 2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N,N-dimethylethane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[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
 GQO  GQO  "2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N,N-dimethylethane-1-sulfonamide"
  ligand  58  29  .  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_GQO
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
 GQO  N01   N  N     0  -0.501  -4.0298   2.9379  -14.7366
 GQO  C02   C  CR6   0   0.232  -4.1542   1.7627  -14.1057
 GQO  C03   C  CH2   0  -0.511  -3.3001   0.6435  -14.6265
 GQO  C04   C  CH3   0  -0.678  -1.8092   0.9330  -14.4713
 GQO  C05   C  CR6   0   0.125  -5.0182   1.6058  -13.0451
 GQO  O06   O  O2    0  -0.497  -5.1961   0.4295  -12.3746
 GQO  C07   C  CH2   0  -0.180  -4.2969   0.2318  -11.2854
 GQO  C08   C  CH2   0  -0.501  -4.7602  -0.9571  -10.4684
 GQO  C09   C  CH2   0  -0.189  -4.9240  -2.2464  -11.2484
 GQO  O10   O  O2    0  -0.475  -3.6949  -2.5265  -11.8939
 GQO  C11   C  CR6   0   0.368  -3.5702  -3.6269  -12.6588
 GQO  C12   C  CR16  0  -0.371  -4.5478  -4.6096  -12.7771
 GQO  C13   C  CR16  0  -0.253  -4.3139  -5.7217  -13.5789
 GQO  C14   C  CR6   0   0.024  -2.3578  -3.7439  -13.3566
 GQO  C15   C  CR16  0  -0.294  -2.1523  -4.8653  -14.1461
 GQO  C16   C  CR16  0  -0.268  -3.1190  -5.8583  -14.2643
 GQO  C17   C  CH2   0  -0.530  -1.3136  -2.6692  -13.2364
 GQO  C18   C  CH2   0  -0.613  -0.5375  -2.7991  -11.9232
 GQO  S19   S  S     0   1.355   0.3684  -1.2942  -11.5589
 GQO  O20   O  OS    0  -0.666   1.1887  -0.9672  -12.7174
 GQO  O21   O  OS    0  -0.661  -0.5873  -0.3049  -11.0761
 GQO  N22   N  N     0  -0.540   1.3937  -1.6275  -10.3049
 GQO  C23   C  CH3   0  -0.531   2.5411  -2.4768  -10.6022
 GQO  C24   C  CH3   0  -0.531   0.7763  -1.8897   -9.0096
 GQO  C25   C  CR6   0   0.435  -5.7709   2.7362  -12.6527
 GQO  N26   N  N     0  -0.501  -5.6444   3.8969  -13.2825
 GQO  C27   C  CR6   0   0.507  -4.7735   3.9430  -14.2921
 GQO  N28   N  NH2   0  -0.825  -4.6771   5.1266  -14.9536
 GQO  N29   N  NH2   0  -0.824  -6.6205   2.6650  -11.6095
 GQO  H031  H  HCH2  0   0.249  -3.5305   0.5148  -15.6875
 GQO  H032  H  HCH2  0   0.247  -3.5554  -0.2965  -14.1369
 GQO  H041  H  HCH3  0   0.233  -1.2161   0.1298  -14.9088
 GQO  H043  H  HCH3  0   0.233  -1.5373   1.8613  -14.9722
 GQO  H042  H  HCH3  0   0.226  -1.5252   1.0184  -13.4223
 GQO  H071  H  HCH2  0   0.230  -3.2812   0.0761  -11.6620
 GQO  H072  H  HCH2  0   0.232  -4.2728   1.1213  -10.6466
 GQO  H082  H  HCH2  0   0.247  -4.0406  -1.1046   -9.6593
 GQO  H081  H  HCH2  0   0.247  -5.7187  -0.7323   -9.9941
 GQO  H092  H  HCH2  0   0.237  -5.1924  -3.0546  -10.5601
 GQO  H091  H  HCH2  0   0.228  -5.7283  -2.1596  -11.9858
 GQO  H121  H  HCR6  0   0.277  -5.4905  -4.5280  -12.2525
 GQO  H131  H  HCR6  0   0.256  -5.0804  -6.4815  -13.6624
 GQO  H151  H  HCR6  0   0.250  -1.2174  -4.9581  -14.6866
 GQO  H161  H  HCR6  0   0.249  -2.9379  -6.7228  -14.8889
 GQO  H171  H  HCH2  0   0.271  -0.6187  -2.7420  -14.0725
 GQO  H172  H  HCH2  0   0.283  -1.7858  -1.6876  -13.3009
 GQO  H182  H  HCH2  0   0.306  -1.1965  -2.9731  -11.0722
 GQO  H181  H  HCH2  0   0.303   0.1762  -3.6228  -11.9781
 GQO  H233  H  HCH3  0   0.263   3.2640  -2.3544   -9.7974
 GQO  H232  H  HCH3  0   0.235   2.2790  -3.5375  -10.6672
 GQO  H231  H  HCH3  0   0.266   3.0183  -2.1700  -11.5281
 GQO  H243  H  HCH3  0   0.263   1.5460  -1.7886   -8.2463
 GQO  H241  H  HCH3  0   0.266   0.0000  -1.1605   -8.7973
 GQO  H242  H  HCH3  0   0.237   0.3537  -2.8964   -8.9383
 GQO  H281  H  HNH2  0   0.384  -5.0163   5.9483  -14.4833
 GQO  H282  H  HNH2  0   0.383  -3.8679   5.2626  -15.5350
 GQO  H291  H  HNH2  0   0.391  -7.2635   3.4256  -11.4681
 GQO  H292  H  HNH2  0   0.399  -6.9086   1.7646  -11.2670

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
 GQO  C02  N01   aromatic  1.340  0.020  1.340
 GQO  C04  C03   single    1.527  0.020  1.527
 GQO  C03  C02   single    1.501  0.020  1.501
 GQO  C05  C02   aromatic  1.377  0.020  1.377
 GQO  C07  O06   single    1.426  0.020  1.426
 GQO  C08  C07   single    1.515  0.020  1.515
 GQO  C09  C08   single    1.516  0.020  1.516
 GQO  O10  C09   single    1.416  0.020  1.416
 GQO  C11  O10   single    1.346  0.020  1.346
 GQO  C13  C12   aromatic  1.391  0.020  1.391
 GQO  C12  C11   aromatic  1.391  0.020  1.391
 GQO  C14  C11   aromatic  1.404  0.020  1.404
 GQO  C16  C15   aromatic  1.391  0.020  1.391
 GQO  C15  C14   aromatic  1.387  0.020  1.387
 GQO  C17  C14   single    1.503  0.020  1.503
 GQO  C18  C17   single    1.531  0.020  1.531
 GQO  S19  C18   single    1.794  0.020  1.794
 GQO  O20  S19   double    1.457  0.020  1.457
 GQO  O21  S19   double    1.458  0.020  1.458
 GQO  N22  S19   single    1.654  0.020  1.654
 GQO  C23  N22   single    1.458  0.020  1.458
 GQO  C24  N22   single    1.459  0.020  1.459
 GQO  O06  C05   single    1.366  0.020  1.366
 GQO  C25  C05   aromatic  1.414  0.020  1.414
 GQO  C27  N26   aromatic  1.334  0.020  1.334
 GQO  N28  C27   single    1.359  0.020  1.359
 GQO  N26  C25   aromatic  1.327  0.020  1.327
 GQO  N29  C25   single    1.347  0.020  1.347
 GQO  N01  C27   aromatic  1.327  0.020  1.327
 GQO  C13  C16   aromatic  1.384  0.020  1.384
 GQO  C03  H031  single    0.970  0.020  1.090
 GQO  C03  H032  single    0.970  0.020  1.090
 GQO  C04  H041  single    0.970  0.020  1.090
 GQO  C04  H043  single    0.970  0.020  1.090
 GQO  C04  H042  single    0.970  0.020  1.090
 GQO  C07  H071  single    0.970  0.020  1.090
 GQO  C07  H072  single    0.970  0.020  1.090
 GQO  C08  H082  single    0.970  0.020  1.090
 GQO  C08  H081  single    0.970  0.020  1.090
 GQO  C09  H092  single    0.970  0.020  1.090
 GQO  C09  H091  single    0.970  0.020  1.090
 GQO  C12  H121  single    0.930  0.020  1.080
 GQO  C13  H131  single    0.930  0.020  1.080
 GQO  C15  H151  single    0.930  0.020  1.080
 GQO  C16  H161  single    0.930  0.020  1.080
 GQO  C17  H171  single    0.970  0.020  1.090
 GQO  C17  H172  single    0.970  0.020  1.090
 GQO  C18  H182  single    0.970  0.020  1.090
 GQO  C18  H181  single    0.970  0.020  1.090
 GQO  C23  H233  single    0.970  0.020  1.090
 GQO  C23  H232  single    0.970  0.020  1.090
 GQO  C23  H231  single    0.970  0.020  1.090
 GQO  C24  H243  single    0.970  0.020  1.090
 GQO  C24  H241  single    0.970  0.020  1.090
 GQO  C24  H242  single    0.970  0.020  1.090
 GQO  N28  H281  single    0.890  0.020  1.040
 GQO  N28  H282  single    0.890  0.020  1.040
 GQO  N29  H291  single    0.890  0.020  1.040
 GQO  N29  H292  single    0.890  0.020  1.040

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
 GQO  C27   N01  C02   117.05  3.000
 GQO  C05   C02  C03   122.64  3.000
 GQO  C05   C02  N01   121.40  3.000
 GQO  C03   C02  N01   115.97  3.000
 GQO  H032  C03  H031  106.56  3.000
 GQO  H032  C03  C04   110.28  3.000
 GQO  H031  C03  C04   109.07  3.000
 GQO  H032  C03  C02   110.72  3.000
 GQO  H031  C03  C02   107.73  3.000
 GQO  C04   C03  C02   112.27  3.000
 GQO  H042  C04  H043  108.10  3.000
 GQO  H042  C04  H041  107.59  3.000
 GQO  H043  C04  H041  107.91  3.000
 GQO  H042  C04  C03   111.53  3.000
 GQO  H043  C04  C03   111.02  3.000
 GQO  H041  C04  C03   110.53  3.000
 GQO  C25   C05  O06   118.89  3.000
 GQO  C25   C05  C02   117.18  3.000
 GQO  O06   C05  C02   123.93  3.000
 GQO  C07   O06  C05   114.35  3.000
 GQO  H072  C07  H071  107.21  3.000
 GQO  H072  C07  C08   109.24  3.000
 GQO  H071  C07  C08   110.96  3.000
 GQO  H072  C07  O06   110.28  3.000
 GQO  H071  C07  O06   110.00  3.000
 GQO  C08   C07  O06   109.14  3.000
 GQO  H081  C08  H082  106.50  3.000
 GQO  H081  C08  C09   107.67  3.000
 GQO  H082  C08  C09   109.72  3.000
 GQO  H081  C08  C07   109.93  3.000
 GQO  H082  C08  C07   107.68  3.000
 GQO  C09   C08  C07   115.02  3.000
 GQO  H091  C09  H092  107.57  3.000
 GQO  H091  C09  O10   110.27  3.000
 GQO  H092  C09  O10   110.68  3.000
 GQO  H091  C09  C08   111.02  3.000
 GQO  H092  C09  C08   109.32  3.000
 GQO  O10   C09  C08   108.00  3.000
 GQO  C11   O10  C09   120.07  3.000
 GQO  C14   C11  C12   120.38  3.000
 GQO  C14   C11  O10   115.51  3.000
 GQO  C12   C11  O10   124.11  3.000
 GQO  H121  C12  C13   119.11  3.000
 GQO  H121  C12  C11   121.18  3.000
 GQO  C13   C12  C11   119.71  3.000
 GQO  H131  C13  C16   120.25  3.000
 GQO  H131  C13  C12   119.12  3.000
 GQO  C16   C13  C12   120.63  3.000
 GQO  C17   C14  C15   121.38  3.000
 GQO  C17   C14  C11   120.04  3.000
 GQO  C15   C14  C11   118.58  3.000
 GQO  H151  C15  C16   119.74  3.000
 GQO  H151  C15  C14   118.74  3.000
 GQO  C16   C15  C14   121.52  3.000
 GQO  H161  C16  C15   120.21  3.000
 GQO  H161  C16  C13   120.62  3.000
 GQO  C15   C16  C13   119.17  3.000
 GQO  H172  C17  H171  106.91  3.000
 GQO  H172  C17  C18   110.26  3.000
 GQO  H171  C17  C18   109.22  3.000
 GQO  H172  C17  C14   109.74  3.000
 GQO  H171  C17  C14   109.51  3.000
 GQO  C18   C17  C14   111.11  3.000
 GQO  H181  C18  H182  108.31  3.000
 GQO  H181  C18  S19   108.25  3.000
 GQO  H182  C18  S19   106.30  3.000
 GQO  H181  C18  C17   110.63  3.000
 GQO  H182  C18  C17   112.12  3.000
 GQO  S19   C18  C17   111.04  3.000
 GQO  N22   S19  O21   106.98  3.000
 GQO  N22   S19  O20   107.41  3.000
 GQO  O21   S19  O20   118.70  3.000
 GQO  N22   S19  C18   107.34  3.000
 GQO  O21   S19  C18   107.78  3.000
 GQO  O20   S19  C18   108.13  3.000
 GQO  C24   N22  C23   114.17  3.000
 GQO  C24   N22  S19   116.56  3.000
 GQO  C23   N22  S19   116.78  3.000
 GQO  H231  C23  H232  109.17  3.000
 GQO  H231  C23  H233  107.86  3.000
 GQO  H232  C23  H233  108.17  3.000
 GQO  H231  C23  N22   110.80  3.000
 GQO  H232  C23  N22   112.84  3.000
 GQO  H233  C23  N22   107.83  3.000
 GQO  H242  C24  H241  109.21  3.000
 GQO  H242  C24  H243  108.23  3.000
 GQO  H241  C24  H243  107.81  3.000
 GQO  H242  C24  N22   112.75  3.000
 GQO  H241  C24  N22   110.82  3.000
 GQO  H243  C24  N22   107.85  3.000
 GQO  N29   C25  N26   118.29  3.000
 GQO  N29   C25  C05   120.56  3.000
 GQO  N26   C25  C05   121.14  3.000
 GQO  C27   N26  C25   116.86  3.000
 GQO  N28   C27  N26   116.40  3.000
 GQO  N28   C27  N01   117.18  3.000
 GQO  N26   C27  N01   126.38  3.000
 GQO  H282  N28  H281  115.55  3.000
 GQO  H282  N28  C27   117.14  3.000
 GQO  H281  N28  C27   117.38  3.000
 GQO  H292  N29  H291  116.49  3.000
 GQO  H292  N29  C25   119.46  3.000
 GQO  H291  N29  C25   118.16  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
 GQO  CONST_01  C25   C05  C02  N01     0.00   0.0  0
 GQO  CONST_02  C25   N26  C27  N01     0.00   0.0  0
 GQO  CONST_03  N26   C27  N01  C02     0.00   0.0  0
 GQO  CONST_04  N26   C25  C05  C02     0.00   0.0  0
 GQO  CONST_05  C27   N01  C02  C05     0.00   0.0  0
 GQO  CONST_06  C27   N26  C25  C05     0.00   0.0  0
 GQO  CONST_07  C16   C13  C12  C11     0.00   0.0  0
 GQO  CONST_08  C16   C15  C14  C11     0.00   0.0  0
 GQO  CONST_09  C15   C16  C13  C12     0.00   0.0  0
 GQO  CONST_10  C15   C14  C11  C12     0.00   0.0  0
 GQO  CONST_11  C14   C11  C12  C13     0.00   0.0  0
 GQO  CONST_12  C14   C15  C16  C13     0.00   0.0  0
 GQO  CONST_13  O06   C05  C02  N01   180.00   0.0  0
 GQO  CONST_14  N28   C27  N01  C02   180.00   0.0  0
 GQO  CONST_15  N29   C25  C05  C02   180.00   0.0  0
 GQO  CONST_16  C27   N01  C02  C03   180.00   0.0  0
 GQO  CONST_17  C25   C05  C02  C03   180.00   0.0  0
 GQO  CONST_18  N26   C25  C05  O06   180.00   0.0  0
 GQO  CONST_19  C13   C12  C11  O10   180.00   0.0  0
 GQO  CONST_20  C15   C14  C11  O10   180.00   0.0  0
 GQO  CONST_21  C17   C14  C11  C12   180.00   0.0  0
 GQO  CONST_22  C17   C14  C15  C16   180.00   0.0  0
 GQO  CONST_23  N28   C27  N26  C25   180.00   0.0  0
 GQO  CONST_24  N29   C25  N26  C27   180.00   0.0  0
 GQO  CONST_25  H131  C13  C12  C11   180.00   0.0  0
 GQO  CONST_26  H151  C15  C14  C11   180.00   0.0  0
 GQO  CONST_27  H161  C16  C13  C12   180.00   0.0  0
 GQO  CONST_28  H151  C15  C16  C13   180.00   0.0  0
 GQO  CONST_29  H121  C12  C11  C14   180.00   0.0  0
 GQO  CONST_30  H161  C16  C15  C14   180.00   0.0  0
 GQO  CONST_31  H131  C13  C16  C15   180.00   0.0  0
 GQO  CONST_32  H121  C12  C13  C16   180.00   0.0  0
 GQO  CONST_35  H291  N29  C25  C05   180.00   0.0  0
 GQO  CONST_39  H291  N29  C25  N26     0.00   0.0  0
 GQO  Var_01    C04   C03  C02  N01    63.20  30.0  1
 GQO  Var_02    C07   O06  C05  C02    88.36  30.0  2
 GQO  Var_03    C05   C02  C03  C04  -116.83  30.0  2
 GQO  Var_04    C25   C05  O06  C07   -92.55  30.0  2
 GQO  Var_05    C12   C11  O10  C09    -6.16  30.0  2
 GQO  Var_06    C14   C11  O10  C09   174.02  30.0  2
 GQO  Var_07    C18   C17  C14  C11    78.44  30.0  2
 GQO  Var_08    C18   C17  C14  C15  -101.38  30.0  2
 GQO  Var_09    H031  C03  C02  N01   -56.91  30.0  1
 GQO  Var_10    H032  C03  C02  N01  -173.07  30.0  1
 GQO  Var_11    H031  C03  C02  C05   123.06  30.0  1
 GQO  Var_12    H032  C03  C02  C05     6.90  30.0  1
 GQO  Var_13    H171  C17  C14  C11  -160.82  30.0  2
 GQO  Var_14    H172  C17  C14  C11   -43.76  30.0  2
 GQO  Var_15    H171  C17  C14  C15    19.36  30.0  2
 GQO  Var_16    H172  C17  C14  C15   136.42  30.0  2
 GQO  Var_17    C08   C07  O06  C05   169.16  30.0  2
 GQO  Var_18    C11   O10  C09  C08   179.98  30.0  2
 GQO  Var_19    S19   C18  C17  C14  -164.12  30.0  1
 GQO  Var_20    H041  C04  C03  C02  -176.78  30.0  3
 GQO  Var_21    H043  C04  C03  C02   -57.06  30.0  3
 GQO  Var_22    H042  C04  C03  C02    63.57  30.0  3
 GQO  Var_23    H071  C07  O06  C05   -68.89  30.0  2
 GQO  Var_24    H072  C07  O06  C05    49.16  30.0  2
 GQO  Var_25    H092  C09  O10  C11    60.35  30.0  3
 GQO  Var_26    H091  C09  O10  C11   -58.55  30.0  3
 GQO  Var_27    H182  C18  C17  C14   -45.37  30.0  1
 GQO  Var_28    H181  C18  C17  C14    75.66  30.0  1
 GQO  Var_29    C09   C08  C07  O06    55.74  30.0  1
 GQO  Var_30    O10   C09  C08  C07    55.62  30.0  1
 GQO  Var_31    O20   S19  C18  C17   -53.51  30.0  2
 GQO  Var_32    O21   S19  C18  C17    75.97  30.0  2
 GQO  Var_33    N22   S19  C18  C17  -169.10  30.0  2
 GQO  Var_34    C23   N22  S19  C18    71.74  30.0  2
 GQO  Var_35    C24   N22  S19  C18   -68.17  30.0  2
 GQO  Var_36    C23   N22  S19  O20   -44.33  30.0  2
 GQO  Var_37    C24   N22  S19  O20   175.75  30.0  2
 GQO  Var_38    C23   N22  S19  O21  -172.80  30.0  2
 GQO  Var_39    C24   N22  S19  O21    47.29  30.0  2
 GQO  Var_40    H082  C08  C07  O06   178.40  30.0  1
 GQO  Var_41    H081  C08  C07  O06   -65.96  30.0  1
 GQO  Var_42    H092  C09  C08  C07   176.11  30.0  1
 GQO  Var_43    H091  C09  C08  C07   -65.38  30.0  1
 GQO  Var_44    H071  C07  C08  C09   -65.63  30.0  3
 GQO  Var_45    H072  C07  C08  C09   176.39  30.0  3
 GQO  Var_46    H082  C08  C09  O10   -65.94  30.0  3
 GQO  Var_47    H081  C08  C09  O10   178.54  30.0  3
 GQO  Var_48    H171  C17  C18  S19    74.97  30.0  3
 GQO  Var_49    H172  C17  C18  S19   -42.22  30.0  3
 GQO  Var_50    H233  C23  N22  S19   162.74  30.0  3
 GQO  Var_51    H232  C23  N22  S19   -77.86  30.0  3
 GQO  Var_52    H231  C23  N22  S19    44.91  30.0  3
 GQO  Var_53    H243  C24  N22  S19  -162.99  30.0  3
 GQO  Var_54    H241  C24  N22  S19   -45.19  30.0  3
 GQO  Var_55    H242  C24  N22  S19    77.57  30.0  3
 GQO  Var_56    H182  C18  S19  O20  -175.71  30.0  3
 GQO  Var_57    H181  C18  S19  O20    68.12  30.0  3
 GQO  Var_58    H182  C18  S19  O21   -46.23  30.0  3
 GQO  Var_59    H181  C18  S19  O21  -162.40  30.0  3
 GQO  Var_60    H182  C18  S19  N22    68.69  30.0  3
 GQO  Var_61    H181  C18  S19  N22   -47.48  30.0  3
 GQO  Var_62    H243  C24  N22  C23    56.07  30.0  3
 GQO  Var_63    H241  C24  N22  C23   173.86  30.0  3
 GQO  Var_64    H242  C24  N22  C23   -63.37  30.0  3
 GQO  Var_65    H233  C23  N22  C24   -56.41  30.0  3
 GQO  Var_66    H232  C23  N22  C24    63.00  30.0  3
 GQO  Var_67    H231  C23  N22  C24  -174.24  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
 GQO  plan-1  N01   0.020
 GQO  plan-1  C02   0.020
 GQO  plan-1  C03   0.020
 GQO  plan-1  C05   0.020
 GQO  plan-1  O06   0.020
 GQO  plan-1  C25   0.020
 GQO  plan-1  N26   0.020
 GQO  plan-1  C27   0.020
 GQO  plan-1  N28   0.020
 GQO  plan-1  N29   0.020
 GQO  plan-2  O10   0.020
 GQO  plan-2  C11   0.020
 GQO  plan-2  C12   0.020
 GQO  plan-2  C13   0.020
 GQO  plan-2  C14   0.020
 GQO  plan-2  C15   0.020
 GQO  plan-2  C16   0.020
 GQO  plan-2  C17   0.020
 GQO  plan-2  H121  0.020
 GQO  plan-2  H131  0.020
 GQO  plan-2  H151  0.020
 GQO  plan-2  H161  0.020
 GQO  plan-3  C27   0.020
 GQO  plan-3  N28   0.020
 GQO  plan-3  H281  0.020
 GQO  plan-3  H282  0.020
 GQO  plan-4  C25   0.020
 GQO  plan-4  N29   0.020
 GQO  plan-4  H291  0.020
 GQO  plan-4  H292  0.020

