# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 20:11:15 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: 6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
#
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
 GX3  GX3  "6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one"
  ligand  68  38  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GX3
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
 GX3  N1   N   N     0  -0.461  82.3037   3.8152  145.4349
 GX3  C2   C   CR66  0   0.570  81.7416   2.3524  143.1984
 GX3  N3   N   NH1   0  -0.633  80.0892   3.6546  145.9678
 GX3  C4   C   CR6   0   0.608  81.0709   3.3569  145.1150
 GX3  C5   C   CH3   0  -0.514  78.7199   3.2423  145.7917
 GX3  C6   C   CR6   0   0.569  82.4131   1.2663  141.1387
 GX3  C8   C   CR16  0  -0.150  84.0730   2.4373  142.4964
 GX3  CL1  CL  CL    0  -0.104  83.7953   3.2076  138.7726
 GX3  CL2  CL  CL    0  -0.104  85.6319  -0.5188  142.2369
 GX3  C1   C   CR66  0  -0.108  83.0615   2.7762  143.4256
 GX3  O1   O   O     0  -0.453  82.1101   0.6124  140.1541
 GX3  N2   N   N     0  -0.507  80.7591   2.6452  144.0338
 GX3  O2   O   O2    0  -0.453  87.5756  -0.9975  140.2262
 GX3  C3   C   CR16  0  -0.049  83.2600   3.5200  144.5932
 GX3  O3   O   O2    0  -0.453  85.8720   2.2260  137.0860
 GX3  N4   N   NR6   0  -0.594  81.4515   1.6125  142.0866
 GX3  O4   O   O     0  -0.495  76.2817  -1.3464  136.0013
 GX3  N5   N   NT    0  -0.426  77.6223   0.6704  140.2250
 GX3  N6   N   NT    0  -0.469  76.4941  -1.0090  138.2223
 GX3  C7   C   CR6   0  -0.224  83.7742   1.7157  141.3953
 GX3  C9   C   CH2   0  -0.301  80.0668   1.2045  141.8449
 GX3  C10  C   CR6   0   0.288  84.8096   1.3201  140.4208
 GX3  C11  C   CR6   0  -0.287  84.8993   1.9453  139.1828
 GX3  C12  C   CR6   0   0.526  85.8767   1.5808  138.2558
 GX3  C13  C   CR16  0  -0.569  86.7924   0.5876  138.5916
 GX3  C14  C   CR6   0   0.528  86.7283  -0.0444  139.8287
 GX3  C15  C   CR6   0  -0.296  85.7245   0.3200  140.7292
 GX3  C16  C   CH3   0  -0.443  86.8320   1.8755  136.1053
 GX3  C17  C   CH3   0  -0.442  88.5857  -1.4339  139.3347
 GX3  C18  C   CH2   0  -0.479  79.2716   2.2971  141.1438
 GX3  C19  C   CH2   0  -0.278  77.8121   1.9105  140.9554
 GX3  C20  C   CH2   0  -0.284  78.0416   0.7696  138.8395
 GX3  C21  C   CH2   0  -0.312  77.8686  -0.5553  138.1167
 GX3  C22  C   CH2   0  -0.317  76.0669  -1.1104  139.6051
 GX3  C23  C   CH2   0  -0.269  76.2455   0.2225  140.3082
 GX3  C24  C   C     0   0.528  75.7811  -1.3353  137.1205
 GX3  C25  C   C1    0  -0.328  74.3395  -1.6716  137.2993
 GX3  C26  C   C2    0  -0.469  73.6676  -2.3135  136.3496
 GX3  H1   H   HNH1  0   0.404  80.3413   4.1880  146.7829
 GX3  H2   H   HCH3  0   0.254  78.1401   3.6249  146.6266
 GX3  H3   H   HCH3  0   0.240  78.2951   3.6360  144.8674
 GX3  H4   H   HCH3  0   0.239  78.6227   2.1559  145.7730
 GX3  H5   H   HCR6  0   0.279  85.0897   2.7659  142.6813
 GX3  H6   H   HCR6  0   0.280  84.2577   3.8786  144.8309
 GX3  H8   H   HCH2  0   0.261  79.6129   0.9627  142.8038
 GX3  H9   H   HCH2  0   0.269  80.0861   0.2960  141.2514
 GX3  H10  H   HCR6  0   0.320  87.5606   0.3082  137.8852
 GX3  H11  H   HCH3  0   0.267  86.6379   2.5153  135.2487
 GX3  H12  H   HCH3  0   0.236  87.8523   2.0520  136.4537
 GX3  H13  H   HCH3  0   0.236  86.7343   0.8320  135.7963
 GX3  H14  H   HCH3  0   0.267  89.1339  -2.2142  139.8560
 GX3  H15  H   HCH3  0   0.236  88.1649  -1.8508  138.4166
 GX3  H16  H   HCH3  0   0.236  89.2774  -0.6280  139.0788
 GX3  H17  H   HCH2  0   0.241  79.7436   2.5479  140.1909
 GX3  H18  H   HCH2  0   0.251  79.2939   3.2092  141.7441
 GX3  H19  H   HCH2  0   0.211  77.2807   2.7483  140.4738
 GX3  H20  H   HCH2  0   0.234  77.3587   1.7847  141.9431
 GX3  H21  H   HCH2  0   0.247  79.0982   1.0391  138.7899
 GX3  H22  H   HCH2  0   0.201  77.4804   1.5527  138.3006
 GX3  H23  H   HCH2  0   0.240  78.5317  -1.3051  138.5608
 GX3  H24  H   HCH2  0   0.266  78.1419  -0.4449  137.0714
 GX3  H25  H   HCH2  0   0.265  75.0336  -1.4320  139.6857
 GX3  H26  H   HCH2  0   0.246  76.6778  -1.8705  140.1033
 GX3  H27  H   HCH2  0   0.198  75.5459   0.9544  139.8691
 GX3  H28  H   HCH2  0   0.244  75.9729   0.1038  141.3591
 GX3  H29  H   H     0   0.272  73.8180  -1.3694  138.1970
 GX3  H31  H   H     0   0.257  72.6173  -2.5406  136.4702
 GX3  H32  H   H     0   0.255  74.1369  -2.6385  135.4305

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
 GX3  O4   C24  double    1.226  0.020  1.226
 GX3  C16  O3   single    1.416  0.020  1.416
 GX3  C24  C25  single    1.491  0.020  1.491
 GX3  C24  N6   single    1.352  0.020  1.352
 GX3  C25  C26  double    1.329  0.020  1.329
 GX3  O3   C12  single    1.336  0.020  1.336
 GX3  N6   C21  single    1.451  0.020  1.451
 GX3  N6   C22  single    1.451  0.020  1.451
 GX3  C21  C20  single    1.519  0.020  1.519
 GX3  C12  C13  aromatic  1.392  0.020  1.392
 GX3  C12  C11  aromatic  1.396  0.020  1.396
 GX3  C13  C14  aromatic  1.391  0.020  1.391
 GX3  C17  O2   single    1.416  0.020  1.416
 GX3  C22  C23  single    1.518  0.020  1.518
 GX3  C20  N5   single    1.451  0.020  1.451
 GX3  CL1  C11  single    1.726  0.020  1.726
 GX3  C11  C10  aromatic  1.390  0.020  1.390
 GX3  C14  O2   single    1.336  0.020  1.336
 GX3  C14  C15  aromatic  1.397  0.020  1.397
 GX3  C23  N5   single    1.450  0.020  1.450
 GX3  N5   C19  single    1.452  0.020  1.452
 GX3  C10  C15  aromatic  1.390  0.020  1.390
 GX3  C10  C7   single    1.476  0.020  1.476
 GX3  C15  CL2  single    1.728  0.020  1.728
 GX3  O1   C6   double    1.220  0.020  1.220
 GX3  C19  C18  single    1.522  0.020  1.522
 GX3  C18  C9   single    1.522  0.020  1.522
 GX3  C7   C6   single    1.456  0.020  1.456
 GX3  C7   C8   double    1.350  0.020  1.350
 GX3  C6   N4   single    1.394  0.020  1.394
 GX3  C8   C1   single    1.415  0.020  1.415
 GX3  N4   C9   single    1.464  0.020  1.464
 GX3  N4   C2   single    1.367  0.020  1.367
 GX3  C1   C2   aromatic  1.405  0.020  1.405
 GX3  C1   C3   aromatic  1.399  0.020  1.399
 GX3  C2   N2   aromatic  1.322  0.020  1.322
 GX3  N2   C4   aromatic  1.331  0.020  1.331
 GX3  C3   N1   aromatic  1.308  0.020  1.308
 GX3  C4   N1   aromatic  1.354  0.020  1.354
 GX3  C4   N3   single    1.334  0.020  1.334
 GX3  C5   N3   single    1.441  0.020  1.441
 GX3  N3   H1   single    0.860  0.020  1.020
 GX3  C5   H2   single    0.970  0.020  1.090
 GX3  C5   H3   single    0.970  0.020  1.090
 GX3  C5   H4   single    0.970  0.020  1.090
 GX3  C8   H5   single    0.930  0.020  1.080
 GX3  C3   H6   single    0.930  0.020  1.080
 GX3  C9   H8   single    0.970  0.020  1.090
 GX3  C9   H9   single    0.970  0.020  1.090
 GX3  C13  H10  single    0.930  0.020  1.080
 GX3  C16  H11  single    0.970  0.020  1.090
 GX3  C16  H12  single    0.970  0.020  1.090
 GX3  C16  H13  single    0.970  0.020  1.090
 GX3  C17  H14  single    0.970  0.020  1.090
 GX3  C17  H15  single    0.970  0.020  1.090
 GX3  C17  H16  single    0.970  0.020  1.090
 GX3  C18  H17  single    0.970  0.020  1.090
 GX3  C18  H18  single    0.970  0.020  1.090
 GX3  C19  H19  single    0.970  0.020  1.090
 GX3  C19  H20  single    0.970  0.020  1.090
 GX3  C20  H21  single    0.970  0.020  1.090
 GX3  C20  H22  single    0.970  0.020  1.090
 GX3  C21  H23  single    0.970  0.020  1.090
 GX3  C21  H24  single    0.970  0.020  1.090
 GX3  C22  H25  single    0.970  0.020  1.090
 GX3  C22  H26  single    0.970  0.020  1.090
 GX3  C23  H27  single    0.970  0.020  1.090
 GX3  C23  H28  single    0.970  0.020  1.090
 GX3  C25  H29  single    0.930  0.020  1.080
 GX3  C26  H31  single    0.930  0.020  1.080
 GX3  C26  H32  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
 GX3  C3   N1   C4   115.94  3.000
 GX3  N4   C2   N2   118.43  3.000
 GX3  N2   C2   C1   121.94  3.000
 GX3  N4   C2   C1   119.63  3.000
 GX3  H1   N3   C5   119.26  3.000
 GX3  H1   N3   C4   116.86  3.000
 GX3  C5   N3   C4   123.87  3.000
 GX3  N2   C4   N3   117.78  3.000
 GX3  N3   C4   N1   116.33  3.000
 GX3  N2   C4   N1   125.89  3.000
 GX3  H4   C5   H3   108.08  3.000
 GX3  H4   C5   H2   108.45  3.000
 GX3  H3   C5   H2   108.44  3.000
 GX3  H4   C5   N3   111.83  3.000
 GX3  H3   C5   N3   111.74  3.000
 GX3  H2   C5   N3   108.21  3.000
 GX3  C7   C6   N4   116.64  3.000
 GX3  N4   C6   O1   120.69  3.000
 GX3  C7   C6   O1   122.67  3.000
 GX3  H5   C8   C7   120.57  3.000
 GX3  H5   C8   C1   119.07  3.000
 GX3  C7   C8   C1   120.36  3.000
 GX3  C3   C1   C8   125.05  3.000
 GX3  C3   C1   C2   115.39  3.000
 GX3  C8   C1   C2   119.56  3.000
 GX3  C4   N2   C2   117.22  3.000
 GX3  C17  O2   C14  119.01  3.000
 GX3  H6   C3   C1   119.24  3.000
 GX3  H6   C3   N1   117.14  3.000
 GX3  C1   C3   N1   123.62  3.000
 GX3  C16  O3   C12  118.97  3.000
 GX3  C9   N4   C6   118.11  3.000
 GX3  C9   N4   C2   119.08  3.000
 GX3  C6   N4   C2   122.77  3.000
 GX3  C23  N5   C20  110.50  3.000
 GX3  C23  N5   C19  111.05  3.000
 GX3  C20  N5   C19  112.60  3.000
 GX3  C24  N6   C22  127.18  3.000
 GX3  C22  N6   C21  111.72  3.000
 GX3  C24  N6   C21  121.03  3.000
 GX3  C10  C7   C8   121.77  3.000
 GX3  C8   C7   C6   121.04  3.000
 GX3  C10  C7   C6   117.17  3.000
 GX3  H9   C9   H8   107.65  3.000
 GX3  H9   C9   C18  110.99  3.000
 GX3  H8   C9   C18  110.33  3.000
 GX3  H9   C9   N4   107.86  3.000
 GX3  H8   C9   N4   108.13  3.000
 GX3  C18  C9   N4   111.73  3.000
 GX3  C15  C10  C11  118.60  3.000
 GX3  C15  C10  C7   120.54  3.000
 GX3  C11  C10  C7   120.86  3.000
 GX3  C12  C11  C10  121.29  3.000
 GX3  C10  C11  CL1  119.95  3.000
 GX3  C12  C11  CL1  118.75  3.000
 GX3  C13  C12  C11  119.14  3.000
 GX3  C11  C12  O3   116.94  3.000
 GX3  C13  C12  O3   123.93  3.000
 GX3  H10  C13  C14  119.79  3.000
 GX3  H10  C13  C12  119.64  3.000
 GX3  C14  C13  C12  120.57  3.000
 GX3  C15  C14  C13  119.21  3.000
 GX3  C15  C14  O2   116.75  3.000
 GX3  C13  C14  O2   124.04  3.000
 GX3  C14  C15  C10  121.17  3.000
 GX3  C10  C15  CL2  120.50  3.000
 GX3  C14  C15  CL2  118.32  3.000
 GX3  H13  C16  H12  109.14  3.000
 GX3  H13  C16  H11  108.87  3.000
 GX3  H12  C16  H11  108.85  3.000
 GX3  H13  C16  O3   111.81  3.000
 GX3  H12  C16  O3   111.85  3.000
 GX3  H11  C16  O3   106.21  3.000
 GX3  H16  C17  H15  109.18  3.000
 GX3  H16  C17  H14  108.83  3.000
 GX3  H15  C17  H14  108.87  3.000
 GX3  H16  C17  O2   111.82  3.000
 GX3  H15  C17  O2   111.83  3.000
 GX3  H14  C17  O2   106.21  3.000
 GX3  H18  C18  H17  106.19  3.000
 GX3  H18  C18  C19  107.45  3.000
 GX3  H17  C18  C19  111.39  3.000
 GX3  H18  C18  C9   109.61  3.000
 GX3  H17  C18  C9   109.92  3.000
 GX3  C19  C18  C9   112.07  3.000
 GX3  H20  C19  H19  106.38  3.000
 GX3  H20  C19  C18  108.36  3.000
 GX3  H19  C19  C18  108.86  3.000
 GX3  H20  C19  N5   107.56  3.000
 GX3  H19  C19  N5   111.49  3.000
 GX3  C18  C19  N5   113.87  3.000
 GX3  H22  C20  H21  107.14  3.000
 GX3  H22  C20  C21  109.18  3.000
 GX3  H21  C20  C21  107.70  3.000
 GX3  H22  C20  N5   111.58  3.000
 GX3  H21  C20  N5   109.88  3.000
 GX3  C21  C20  N5   111.21  3.000
 GX3  H24  C21  H23  107.90  3.000
 GX3  H24  C21  C20  109.91  3.000
 GX3  H23  C21  C20  109.59  3.000
 GX3  H24  C21  N6   109.89  3.000
 GX3  H23  C21  N6   109.27  3.000
 GX3  C20  C21  N6   110.24  3.000
 GX3  H26  C22  H25  106.96  3.000
 GX3  H26  C22  C23  109.46  3.000
 GX3  H25  C22  C23  109.75  3.000
 GX3  H26  C22  N6   108.53  3.000
 GX3  H25  C22  N6   111.84  3.000
 GX3  C23  C22  N6   110.21  3.000
 GX3  H28  C23  H27  107.26  3.000
 GX3  H28  C23  C22  108.72  3.000
 GX3  H27  C23  C22  108.88  3.000
 GX3  H28  C23  N5   109.01  3.000
 GX3  H27  C23  N5   111.98  3.000
 GX3  C22  C23  N5   110.88  3.000
 GX3  C25  C24  N6   117.80  3.000
 GX3  N6   C24  O4   122.05  3.000
 GX3  C25  C24  O4   120.14  3.000
 GX3  H29  C25  C26  118.99  3.000
 GX3  H29  C25  C24  120.18  3.000
 GX3  C26  C25  C24  120.80  3.000
 GX3  H32  C26  H31  116.94  3.000
 GX3  H32  C26  C25  122.21  3.000
 GX3  H31  C26  C25  120.86  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
 GX3  CONST_01  C2   C1   C3   N1      0.00   0.0  0
 GX3  CONST_02  C2   N2   C4   N1      0.00   0.0  0
 GX3  CONST_03  C1   C2   N2   C4      0.00   0.0  0
 GX3  CONST_04  C1   C3   N1   C4      0.00   0.0  0
 GX3  CONST_05  C10  C7   C8   C1    180.00   0.0  0
 GX3  CONST_06  C3   C1   C2   N2      0.00   0.0  0
 GX3  CONST_07  C3   N1   C4   N2      0.00   0.0  0
 GX3  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 GX3  CONST_09  C13  C14  C15  C10     0.00   0.0  0
 GX3  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 GX3  CONST_11  C14  C15  C10  C11     0.00   0.0  0
 GX3  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 GX3  CONST_13  C15  C10  C11  C12     0.00   0.0  0
 GX3  CONST_14  C12  C11  C10  C7    180.00   0.0  0
 GX3  CONST_15  C14  C15  C10  C7    180.00   0.0  0
 GX3  CONST_16  C7   C6   N4   C2      0.00   0.0  0
 GX3  CONST_17  N3   C4   N2   C2    180.00   0.0  0
 GX3  CONST_18  C3   N1   C4   N3    180.00   0.0  0
 GX3  CONST_19  C13  C12  C11  CL1   180.00   0.0  0
 GX3  CONST_20  C15  C10  C11  CL1   180.00   0.0  0
 GX3  CONST_21  C7   C10  C11  CL1     0.00   0.0  0
 GX3  CONST_22  C13  C14  C15  CL2   180.00   0.0  0
 GX3  CONST_23  C11  C10  C15  CL2   180.00   0.0  0
 GX3  CONST_24  C7   C10  C15  CL2     0.00   0.0  0
 GX3  CONST_25  C12  C13  C14  O2    180.00   0.0  0
 GX3  CONST_26  C10  C15  C14  O2    180.00   0.0  0
 GX3  CONST_27  C14  C13  C12  O3    180.00   0.0  0
 GX3  CONST_28  C10  C11  C12  O3    180.00   0.0  0
 GX3  CONST_29  O1   C6   N4   C2    180.00   0.0  0
 GX3  CONST_30  C9   N4   C6   C7    180.00   0.0  0
 GX3  CONST_31  H6   C3   C1   C2    180.00   0.0  0
 GX3  CONST_32  H6   C3   N1   C4    180.00   0.0  0
 GX3  CONST_33  H5   C8   C7   C6    180.00   0.0  0
 GX3  CONST_34  H6   C3   C1   C8      0.00   0.0  0
 GX3  CONST_35  H5   C8   C7   C10     0.00   0.0  0
 GX3  CONST_36  H10  C13  C12  C11   180.00   0.0  0
 GX3  CONST_37  H10  C13  C14  C15   180.00   0.0  0
 GX3  CONST_38  C21  N6   C24  O4      0.00   0.0  0
 GX3  CONST_39  C22  N6   C24  O4    180.00   0.0  0
 GX3  CONST_40  C25  C24  N6   C21   180.00   0.0  0
 GX3  CONST_41  C25  C24  N6   C22     0.00   0.0  0
 GX3  CONST_42  C5   N3   C4   N1    180.00   0.0  0
 GX3  CONST_43  N2   C4   N3   C5      0.00   0.0  0
 GX3  CONST_44  C9   N4   C6   O1      0.00   0.0  0
 GX3  CONST_45  H1   N3   C4   N1      0.00   0.0  0
 GX3  CONST_46  H1   N3   C4   N2    180.00   0.0  0
 GX3  Var_01    C7   C8   C1   C2      0.24  30.0  1
 GX3  Var_02    C11  C10  C7   C6     75.44  30.0  2
 GX3  Var_03    C15  C10  C7   C6   -105.14  30.0  2
 GX3  Var_04    C1   C8   C7   C6     -0.21  30.0  1
 GX3  Var_05    C1   C2   N4   C6     -0.95  30.0  1
 GX3  Var_06    N2   C2   N4   C6    179.20  30.0  1
 GX3  Var_07    C11  C10  C7   C8   -106.06  30.0  2
 GX3  Var_08    C15  C10  C7   C8     73.37  30.0  2
 GX3  Var_09    N4   C6   C7   C8     -0.37  30.0  1
 GX3  Var_10    C7   C8   C1   C3   -179.83  30.0  1
 GX3  Var_11    C10  C7   C6   N4    178.16  30.0  1
 GX3  Var_12    N6   C21  C20  N5     55.95  30.0  1
 GX3  Var_13    N6   C22  C23  N5    -56.89  30.0  1
 GX3  Var_14    C22  N6   C21  C20   -56.04  30.0  1
 GX3  Var_15    C22  C23  N5   C20    57.27  30.0  1
 GX3  Var_16    C23  C22  N6   C21    56.57  30.0  1
 GX3  Var_17    C23  N5   C20  C21   -56.89  30.0  1
 GX3  Var_18    O1   C6   C7   C8   -179.96  30.0  1
 GX3  Var_19    C9   N4   C2   C1   -178.55  30.0  1
 GX3  Var_20    C10  C7   C6   O1     -1.44  30.0  1
 GX3  Var_21    C9   N4   C2   N2      1.61  30.0  1
 GX3  Var_22    C21  C20  N5   C19   178.30  30.0  1
 GX3  Var_23    C22  C23  N5   C19  -177.04  30.0  1
 GX3  Var_24    C24  N6   C21  C20   126.64  30.0  1
 GX3  Var_25    C24  N6   C22  C23  -126.31  30.0  1
 GX3  Var_26    H5   C8   C1   C2   -179.81  30.0  1
 GX3  Var_27    H5   C8   C1   C3      0.11  30.0  1
 GX3  Var_28    H23  C21  C20  N5    -64.34  30.0  1
 GX3  Var_29    H24  C21  C20  N5    177.23  30.0  1
 GX3  Var_30    H25  C22  C23  N5    179.52  30.0  1
 GX3  Var_31    H26  C22  C23  N5     62.41  30.0  1
 GX3  Var_32    H21  C20  C21  N6    176.39  30.0  1
 GX3  Var_33    H22  C20  C21  N6    -67.59  30.0  1
 GX3  Var_34    H27  C23  C22  N6     66.74  30.0  1
 GX3  Var_35    H28  C23  C22  N6   -176.72  30.0  1
 GX3  Var_36    H27  C23  N5   C20   -64.56  30.0  1
 GX3  Var_37    H28  C23  N5   C20   176.93  30.0  1
 GX3  Var_38    H25  C22  N6   C21   178.95  30.0  1
 GX3  Var_39    H26  C22  N6   C21   -63.29  30.0  1
 GX3  Var_40    H23  C21  N6   C22    64.46  30.0  1
 GX3  Var_41    H24  C21  N6   C22  -177.33  30.0  1
 GX3  Var_42    H21  C20  N5   C23  -176.04  30.0  1
 GX3  Var_43    H22  C20  N5   C23    65.27  30.0  1
 GX3  Var_44    C18  C9   N4   C2     84.14  30.0  3
 GX3  Var_45    C18  C9   N4   C6    -93.57  30.0  3
 GX3  Var_46    C16  O3   C12  C11  -179.01  30.0  3
 GX3  Var_47    C16  O3   C12  C13     1.27  30.0  3
 GX3  Var_48    C17  O2   C14  C13    -1.90  30.0  2
 GX3  Var_49    C17  O2   C14  C15   178.02  30.0  2
 GX3  Var_50    C20  N5   C19  C18   -66.85  30.0  1
 GX3  Var_51    C23  N5   C19  C18   168.63  30.0  1
 GX3  Var_52    H8   C9   N4   C2    -37.47  30.0  3
 GX3  Var_53    H9   C9   N4   C2   -153.62  30.0  3
 GX3  Var_54    H8   C9   N4   C6    144.83  30.0  3
 GX3  Var_55    H9   C9   N4   C6     28.68  30.0  3
 GX3  Var_56    H21  C20  N5   C19    59.15  30.0  1
 GX3  Var_57    H22  C20  N5   C19   -59.54  30.0  1
 GX3  Var_58    H27  C23  N5   C19    61.13  30.0  1
 GX3  Var_59    H28  C23  N5   C19   -57.39  30.0  1
 GX3  Var_60    H19  C19  N5   C20    56.80  30.0  3
 GX3  Var_61    H20  C19  N5   C20   173.06  30.0  3
 GX3  Var_62    H19  C19  N5   C23   -67.71  30.0  3
 GX3  Var_63    H20  C19  N5   C23    48.55  30.0  3
 GX3  Var_64    H23  C21  N6   C24  -112.87  30.0  1
 GX3  Var_65    H24  C21  N6   C24     5.35  30.0  1
 GX3  Var_66    H25  C22  N6   C24    -3.93  30.0  1
 GX3  Var_67    H26  C22  N6   C24   113.83  30.0  1
 GX3  Var_68    C19  C18  C9   N4   -176.94  30.0  1
 GX3  Var_69    C9   C18  C19  N5    -56.71  30.0  3
 GX3  Var_70    C26  C25  C24  N6   -163.03  30.0  2
 GX3  Var_71    H2   C5   N3   C4   -179.72  30.0  3
 GX3  Var_72    H3   C5   N3   C4    -60.40  30.0  3
 GX3  Var_73    H4   C5   N3   C4     60.90  30.0  3
 GX3  Var_74    H17  C18  C9   N4     58.62  30.0  1
 GX3  Var_75    H18  C18  C9   N4    -57.74  30.0  1
 GX3  Var_76    H17  C18  C19  N5     66.91  30.0  3
 GX3  Var_77    H18  C18  C19  N5   -177.17  30.0  3
 GX3  Var_78    H29  C25  C24  N6     18.72  30.0  2
 GX3  Var_79    H11  C16  O3   C12   179.67  30.0  3
 GX3  Var_80    H12  C16  O3   C12   -61.71  30.0  3
 GX3  Var_81    H13  C16  O3   C12    61.04  30.0  3
 GX3  Var_82    H14  C17  O2   C14  -178.91  30.0  3
 GX3  Var_83    H15  C17  O2   C14   -60.28  30.0  3
 GX3  Var_84    H16  C17  O2   C14    62.51  30.0  3
 GX3  Var_85    C26  C25  C24  O4     17.71  30.0  2
 GX3  Var_86    H31  C26  C25  C24  -178.79   0.0  2
 GX3  Var_87    H32  C26  C25  C24     1.65   0.0  2
 GX3  Var_88    H29  C25  C24  O4   -160.53  30.0  2
 GX3  Var_89    H19  C19  C18  C9    178.23  30.0  1
 GX3  Var_90    H20  C19  C18  C9     62.93  30.0  1
 GX3  Var_91    H8   C9   C18  C19   -56.62  30.0  3
 GX3  Var_92    H9   C9   C18  C19    62.62  30.0  3
 GX3  Var_93    H31  C26  C25  H29    -0.52   0.0  2
 GX3  Var_94    H32  C26  C25  H29   179.92   0.0  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
 GX3  plan-1  C24  0.020
 GX3  plan-1  C25  0.020
 GX3  plan-1  C26  0.020
 GX3  plan-1  H29  0.020
 GX3  plan-1  H31  0.020
 GX3  plan-1  H32  0.020
 GX3  plan-2  CL1  0.020
 GX3  plan-2  CL2  0.020
 GX3  plan-2  O2   0.020
 GX3  plan-2  O3   0.020
 GX3  plan-2  C7   0.020
 GX3  plan-2  C10  0.020
 GX3  plan-2  C11  0.020
 GX3  plan-2  C12  0.020
 GX3  plan-2  C13  0.020
 GX3  plan-2  C14  0.020
 GX3  plan-2  C15  0.020
 GX3  plan-2  H10  0.020
 GX3  plan-3  O4   0.020
 GX3  plan-3  N6   0.020
 GX3  plan-3  C21  0.020
 GX3  plan-3  C22  0.020
 GX3  plan-3  C24  0.020
 GX3  plan-3  C25  0.020
 GX3  plan-4  N3   0.020
 GX3  plan-4  C4   0.020
 GX3  plan-4  C5   0.020
 GX3  plan-4  H1   0.020
 GX3  plan-5  N1   0.020
 GX3  plan-5  C2   0.020
 GX3  plan-5  N3   0.020
 GX3  plan-5  C4   0.020
 GX3  plan-5  C8   0.020
 GX3  plan-5  C1   0.020
 GX3  plan-5  N2   0.020
 GX3  plan-5  C3   0.020
 GX3  plan-5  N4   0.020
 GX3  plan-5  H6   0.020
 GX3  plan-6  C2   0.020
 GX3  plan-6  C6   0.020
 GX3  plan-6  O1   0.020
 GX3  plan-6  N4   0.020
 GX3  plan-6  C7   0.020
 GX3  plan-6  C9   0.020

