# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:28:55 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(NNc4ccccc4)nc3c5ccc(F)cc5)c1
#
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
 GXH  GXH  3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide  ligand  69  41  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GXH
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
 GXH  C10  C  CH2   0  -0.495    6.2264  -0.2991   0.8730
 GXH  C15  C  CR6   0   0.545    1.2188  -0.5208   1.1139
 GXH  C17  C  CR6   0   0.161   -1.1537  -0.3707   0.7701
 GXH  C21  C  CR5   0  -0.332   -2.3189   0.1902   0.0918
 GXH  C22  C  CR5   0   0.411   -3.4770  -0.3920  -0.3410
 GXH  C24  C  CR5   0   0.294   -3.9870   1.6841  -0.8594
 GXH  C28  C  CR6   0   0.348   -7.0221   2.2436  -1.0693
 GXH  C01  C  CH3   0  -0.434   10.6452   0.4563  -3.2998
 GXH  C03  C  CR6   0   0.374    9.0189   0.5137  -1.5776
 GXH  C04  C  CR16  0  -0.384    9.3501   1.8063  -1.2039
 GXH  C05  C  CR16  0  -0.368    8.6734   2.4210  -0.1504
 GXH  C06  C  CR6   0   0.326    7.6682   1.7562   0.5342
 GXH  C08  C  CH3   0  -0.434    7.2787   3.5990   1.9809
 GXH  C09  C  CR6   0   0.049    7.3256   0.4444   0.1647
 GXH  C11  C  CH2   0  -0.604    4.8483   0.1655   0.4125
 GXH  C12  C  C     0   0.557    3.7146  -0.5853   1.0810
 GXH  C16  C  CR16  0  -0.479    0.1293   0.0232   0.4240
 GXH  C18  C  CR16  0  -0.391   -1.2924  -1.2996   1.8078
 GXH  C19  C  CR16  0  -0.052   -0.1494  -1.7764   2.4128
 GXH  C29  C  CR16  0  -0.306   -7.0733   2.6662   0.2577
 GXH  C30  C  CR16  0  -0.249   -8.2054   2.4159   1.0202
 GXH  C31  C  CR16  0  -0.283   -9.2979   1.7492   0.4823
 GXH  C32  C  CR16  0  -0.248   -9.2434   1.3311  -0.8418
 GXH  C33  C  CR16  0  -0.338   -8.1178   1.5713  -1.6128
 GXH  C34  C  CR6   0   0.006   -3.8050  -1.8243  -0.3243
 GXH  C35  C  CR16  0  -0.268   -5.1230  -2.2199  -0.0927
 GXH  C36  C  CR16  0  -0.399   -5.4738  -3.5602  -0.0796
 GXH  C37  C  CR6   0   0.521   -4.4913  -4.5027  -0.3150
 GXH  C39  C  CR16  0  -0.397   -3.1802  -4.1485  -0.5707
 GXH  C40  C  CR16  0  -0.279   -2.8453  -2.8039  -0.5773
 GXH  C41  C  CR16  0  -0.393    8.0057  -0.1512  -0.8820
 GXH  F38  F  F     0  -0.312   -4.8237  -5.8023  -0.3062
 GXH  N14  N  NH1   0  -0.741    2.4846  -0.0869   0.7406
 GXH  N20  N  N     0  -0.429    1.0865  -1.4025   2.0880
 GXH  N23  N  N     0  -0.430   -4.4085   0.4613  -0.8663
 GXH  N26  N  NH1   0  -0.530   -4.7218   2.7390  -1.2897
 GXH  N27  N  NH1   0  -0.539   -5.9302   2.5233  -1.8947
 GXH  O02  O  O2    0  -0.479    9.6085  -0.1757  -2.5809
 GXH  O07  O  O2    0  -0.473    6.9683   2.2877   1.5633
 GXH  O13  O  O     0  -0.442    3.8891  -1.5268   1.8225
 GXH  S25  S  S2    0   0.218   -2.3952   1.9072  -0.2054
 GXH  H1   H  HCH2  0   0.253    6.3355  -1.3656   0.6728
 GXH  H2   H  HCH2  0   0.251    6.3163  -0.1724   1.9534
 GXH  H3   H  HCH3  0   0.224   10.2998   1.3609  -3.8086
 GXH  H4   H  HCH3  0   0.224   11.4899   0.7186  -2.6562
 GXH  H5   H  HCH3  0   0.257   10.9851  -0.2553  -4.0489
 GXH  H6   H  HCR6  0   0.277   10.1268   2.3660  -1.7069
 GXH  H7   H  HCR6  0   0.279    8.9581   3.4306   0.1131
 GXH  H8   H  HCH3  0   0.224    8.3121   3.6855   2.3282
 GXH  H9   H  HCH3  0   0.224    7.1124   4.3331   1.1875
 GXH  H10  H  HCH3  0   0.257    6.6128   3.8272   2.8098
 GXH  H11  H  HCH2  0   0.282    4.7230   1.2353   0.5975
 GXH  H12  H  HCH2  0   0.285    4.7543   0.0355  -0.6706
 GXH  H13  H  HCR6  0   0.280    0.2949   0.7247  -0.3850
 GXH  H14  H  HCR6  0   0.270   -2.2653  -1.6286   2.1432
 GXH  H15  H  HCR6  0   0.265   -0.2288  -2.4951   3.2204
 GXH  H16  H  HCR6  0   0.258   -6.2332   3.1875   0.6968
 GXH  H17  H  HCR6  0   0.252   -8.2294   2.7494   2.0501
 GXH  H18  H  HCR6  0   0.248  -10.1754   1.5561   1.0850
 GXH  H19  H  HCR6  0   0.253  -10.0822   0.8059  -1.2806
 GXH  H20  H  HCR6  0   0.258   -8.0857   1.2337  -2.6425
 GXH  H21  H  HCR6  0   0.265   -5.8835  -1.4703   0.0814
 GXH  H22  H  HCR6  0   0.282   -6.4948  -3.8647   0.1089
 GXH  H23  H  HCR6  0   0.283   -2.4350  -4.9065  -0.7730
 GXH  H24  H  HCR6  0   0.269   -1.8258  -2.5229  -0.8040
 GXH  H25  H  HCR6  0   0.255    7.7492  -1.1648  -1.1700
 GXH  H26  H  HNH1  0   0.422    2.4910   0.6682   0.0716
 GXH  H27  H  HNH1  0   0.415   -4.2746   3.6186  -1.4922
 GXH  H28  H  HNH1  0   0.384   -5.8651   1.9193  -2.7046

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
 GXH  C29  C30  aromatic  1.388  0.020  1.388
 GXH  C29  C28  aromatic  1.394  0.020  1.394
 GXH  C30  C31  aromatic  1.388  0.020  1.388
 GXH  N27  C28  single    1.397  0.020  1.397
 GXH  N27  N26  single    1.369  0.020  1.369
 GXH  C28  C33  aromatic  1.396  0.020  1.396
 GXH  C31  C32  aromatic  1.390  0.020  1.390
 GXH  C33  C32  aromatic  1.385  0.020  1.385
 GXH  N26  C24  single    1.356  0.020  1.356
 GXH  C24  N23  aromatic  1.293  0.020  1.293
 GXH  C24  S25  aromatic  1.735  0.020  1.735
 GXH  N23  C22  aromatic  1.368  0.020  1.368
 GXH  S25  C21  aromatic  1.744  0.020  1.744
 GXH  C40  C39  aromatic  1.386  0.020  1.386
 GXH  C40  C34  aromatic  1.395  0.020  1.395
 GXH  C22  C34  single    1.470  0.020  1.470
 GXH  C22  C21  aromatic  1.367  0.020  1.367
 GXH  C39  C37  aromatic  1.382  0.020  1.382
 GXH  C34  C35  aromatic  1.395  0.020  1.395
 GXH  C21  C17  single    1.460  0.020  1.460
 GXH  C37  F38  single    1.342  0.020  1.342
 GXH  C37  C36  aromatic  1.382  0.020  1.382
 GXH  C35  C36  aromatic  1.386  0.020  1.386
 GXH  C17  C16  aromatic  1.386  0.020  1.386
 GXH  C17  C18  aromatic  1.400  0.020  1.400
 GXH  C16  C15  aromatic  1.400  0.020  1.400
 GXH  O13  C12  double    1.211  0.020  1.211
 GXH  C18  C19  aromatic  1.378  0.020  1.378
 GXH  C08  O07  single    1.411  0.020  1.411
 GXH  C12  N14  single    1.370  0.020  1.370
 GXH  C12  C11  single    1.515  0.020  1.515
 GXH  C15  N14  single    1.389  0.020  1.389
 GXH  C15  N20  aromatic  1.321  0.020  1.321
 GXH  C10  C11  single    1.526  0.020  1.526
 GXH  C10  C09  single    1.504  0.020  1.504
 GXH  O07  C06  single    1.353  0.020  1.353
 GXH  C19  N20  aromatic  1.332  0.020  1.332
 GXH  C09  C06  aromatic  1.405  0.020  1.405
 GXH  C09  C41  aromatic  1.383  0.020  1.383
 GXH  C06  C05  aromatic  1.386  0.020  1.386
 GXH  C41  C03  aromatic  1.397  0.020  1.397
 GXH  C05  C04  aromatic  1.395  0.020  1.395
 GXH  C03  C04  aromatic  1.386  0.020  1.386
 GXH  C03  O02  single    1.353  0.020  1.353
 GXH  C01  O02  single    1.411  0.020  1.411
 GXH  C10  H1   single    0.970  0.020  1.090
 GXH  C10  H2   single    0.970  0.020  1.090
 GXH  C01  H3   single    0.970  0.020  1.090
 GXH  C01  H4   single    0.970  0.020  1.090
 GXH  C01  H5   single    0.970  0.020  1.090
 GXH  C04  H6   single    0.930  0.020  1.080
 GXH  C05  H7   single    0.930  0.020  1.080
 GXH  C08  H8   single    0.970  0.020  1.090
 GXH  C08  H9   single    0.970  0.020  1.090
 GXH  C08  H10  single    0.970  0.020  1.090
 GXH  C11  H11  single    0.970  0.020  1.090
 GXH  C11  H12  single    0.970  0.020  1.090
 GXH  C16  H13  single    0.930  0.020  1.080
 GXH  C18  H14  single    0.930  0.020  1.080
 GXH  C19  H15  single    0.930  0.020  1.080
 GXH  C29  H16  single    0.930  0.020  1.080
 GXH  C30  H17  single    0.930  0.020  1.080
 GXH  C31  H18  single    0.930  0.020  1.080
 GXH  C32  H19  single    0.930  0.020  1.080
 GXH  C33  H20  single    0.930  0.020  1.080
 GXH  C35  H21  single    0.930  0.020  1.080
 GXH  C36  H22  single    0.930  0.020  1.080
 GXH  C39  H23  single    0.930  0.020  1.080
 GXH  C40  H24  single    0.930  0.020  1.080
 GXH  C41  H25  single    0.930  0.020  1.080
 GXH  N14  H26  single    0.860  0.020  1.020
 GXH  N26  H27  single    0.890  0.020  1.040
 GXH  N27  H28  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
 GXH  H2   C10  H1   106.68  3.000
 GXH  H2   C10  C11  109.75  3.000
 GXH  H1   C10  C11  109.43  3.000
 GXH  H2   C10  C09  110.40  3.000
 GXH  H1   C10  C09  108.89  3.000
 GXH  C11  C10  C09  111.56  3.000
 GXH  N20  C15  N14  119.87  3.000
 GXH  N20  C15  C16  123.03  3.000
 GXH  N14  C15  C16  117.10  3.000
 GXH  C18  C17  C16  117.74  3.000
 GXH  C18  C17  C21  121.35  3.000
 GXH  C16  C17  C21  120.90  3.000
 GXH  S25  C21  C22  109.17  3.000
 GXH  C22  C21  C17  131.28  3.000
 GXH  S25  C21  C17  119.48  3.000
 GXH  N23  C22  C34  117.40  3.000
 GXH  C34  C22  C21  126.93  3.000
 GXH  N23  C22  C21  115.66  3.000
 GXH  S25  C24  N26  121.11  3.000
 GXH  S25  C24  N23  114.99  3.000
 GXH  N26  C24  N23  123.87  3.000
 GXH  N27  C28  C33  118.69  3.000
 GXH  C33  C28  C29  119.21  3.000
 GXH  N27  C28  C29  122.05  3.000
 GXH  H5   C01  H4   108.71  3.000
 GXH  H5   C01  H3   108.63  3.000
 GXH  H4   C01  H3   108.61  3.000
 GXH  H5   C01  O02  106.71  3.000
 GXH  H4   C01  O02  112.02  3.000
 GXH  H3   C01  O02  112.05  3.000
 GXH  O02  C03  C41  116.28  3.000
 GXH  O02  C03  C04  124.84  3.000
 GXH  C41  C03  C04  118.88  3.000
 GXH  H6   C04  C05  118.14  3.000
 GXH  H6   C04  C03  121.94  3.000
 GXH  C05  C04  C03  119.92  3.000
 GXH  H7   C05  C06  121.22  3.000
 GXH  H7   C05  C04  117.88  3.000
 GXH  C06  C05  C04  120.90  3.000
 GXH  O07  C06  C09  116.14  3.000
 GXH  C09  C06  C05  119.65  3.000
 GXH  O07  C06  C05  124.22  3.000
 GXH  H10  C08  H9   108.60  3.000
 GXH  H10  C08  H8   108.66  3.000
 GXH  H9   C08  H8   108.72  3.000
 GXH  H10  C08  O07  106.62  3.000
 GXH  H9   C08  O07  112.07  3.000
 GXH  H8   C08  O07  112.05  3.000
 GXH  C41  C09  C06  118.76  3.000
 GXH  C41  C09  C10  120.19  3.000
 GXH  C06  C09  C10  121.04  3.000
 GXH  H12  C11  H11  105.90  3.000
 GXH  H12  C11  C12  108.27  3.000
 GXH  H11  C11  C12  108.94  3.000
 GXH  H12  C11  C10  109.88  3.000
 GXH  H11  C11  C10  110.52  3.000
 GXH  C12  C11  C10  113.06  3.000
 GXH  O13  C12  N14  124.35  3.000
 GXH  N14  C12  C11  112.45  3.000
 GXH  O13  C12  C11  123.20  3.000
 GXH  H13  C16  C17  120.80  3.000
 GXH  H13  C16  C15  120.04  3.000
 GXH  C17  C16  C15  119.15  3.000
 GXH  H14  C18  C19  120.34  3.000
 GXH  H14  C18  C17  121.44  3.000
 GXH  C19  C18  C17  118.22  3.000
 GXH  H15  C19  N20  115.84  3.000
 GXH  H15  C19  C18  119.71  3.000
 GXH  N20  C19  C18  124.44  3.000
 GXH  H16  C29  C30  119.82  3.000
 GXH  H16  C29  C28  120.27  3.000
 GXH  C30  C29  C28  119.90  3.000
 GXH  H17  C30  C31  119.93  3.000
 GXH  H17  C30  C29  119.02  3.000
 GXH  C31  C30  C29  121.04  3.000
 GXH  H18  C31  C32  120.59  3.000
 GXH  H18  C31  C30  120.54  3.000
 GXH  C32  C31  C30  118.87  3.000
 GXH  H19  C32  C33  119.22  3.000
 GXH  H19  C32  C31  120.12  3.000
 GXH  C33  C32  C31  120.66  3.000
 GXH  H20  C33  C32  119.92  3.000
 GXH  H20  C33  C28  119.77  3.000
 GXH  C32  C33  C28  120.31  3.000
 GXH  C40  C34  C35  118.75  3.000
 GXH  C35  C34  C22  119.28  3.000
 GXH  C40  C34  C22  121.94  3.000
 GXH  H21  C35  C36  119.38  3.000
 GXH  H21  C35  C34  119.62  3.000
 GXH  C36  C35  C34  121.00  3.000
 GXH  H22  C36  C37  120.58  3.000
 GXH  H22  C36  C35  120.86  3.000
 GXH  C37  C36  C35  118.57  3.000
 GXH  F38  C37  C39  118.99  3.000
 GXH  F38  C37  C36  118.91  3.000
 GXH  C39  C37  C36  122.10  3.000
 GXH  H23  C39  C40  120.82  3.000
 GXH  H23  C39  C37  120.56  3.000
 GXH  C40  C39  C37  118.61  3.000
 GXH  H24  C40  C39  118.75  3.000
 GXH  H24  C40  C34  120.28  3.000
 GXH  C39  C40  C34  120.96  3.000
 GXH  H25  C41  C09  119.15  3.000
 GXH  H25  C41  C03  118.95  3.000
 GXH  C09  C41  C03  121.89  3.000
 GXH  H26  N14  C12  115.55  3.000
 GXH  H26  N14  C15  114.69  3.000
 GXH  C12  N14  C15  129.62  3.000
 GXH  C19  N20  C15  117.41  3.000
 GXH  C24  N23  C22  111.45  3.000
 GXH  H27  N26  N27  116.16  3.000
 GXH  H27  N26  C24  120.17  3.000
 GXH  N27  N26  C24  119.75  3.000
 GXH  H28  N27  N26  113.01  3.000
 GXH  H28  N27  C28  113.80  3.000
 GXH  N26  N27  C28  117.42  3.000
 GXH  C03  O02  C01  118.02  3.000
 GXH  C08  O07  C06  118.45  3.000
 GXH  C24  S25  C21   88.73  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
 GXH  CONST_01  C21  C17  C16  C15   180.00   0.0  0
 GXH  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 GXH  CONST_03  C18  C19  N20  C15     0.00   0.0  0
 GXH  CONST_04  C24  S25  C21  C17   180.00   0.0  0
 GXH  CONST_05  N23  C22  C21  C17   180.00   0.0  0
 GXH  CONST_06  C34  C22  C21  C17     0.00   0.0  0
 GXH  CONST_07  N20  C15  C16  C17     0.00   0.0  0
 GXH  CONST_08  N20  C19  C18  C17     0.00   0.0  0
 GXH  CONST_09  N23  C24  S25  C21     0.00   0.0  0
 GXH  CONST_10  C24  N23  C22  C21     0.00   0.0  0
 GXH  CONST_13  C19  C18  C17  C21   180.00   0.0  0
 GXH  CONST_14  S25  C24  N23  C22     0.00   0.0  0
 GXH  CONST_15  C39  C40  C34  C22   180.00   0.0  0
 GXH  CONST_16  C36  C35  C34  C22   180.00   0.0  0
 GXH  CONST_17  C24  S25  C21  C22     0.00   0.0  0
 GXH  CONST_20  C34  C22  N23  C24   180.00   0.0  0
 GXH  CONST_21  C31  C30  C29  C28     0.00   0.0  0
 GXH  CONST_22  C31  C32  C33  C28     0.00   0.0  0
 GXH  CONST_23  C06  C09  C41  C03     0.00   0.0  0
 GXH  CONST_24  C06  C05  C04  C03     0.00   0.0  0
 GXH  CONST_25  C09  C06  C05  C04     0.00   0.0  0
 GXH  CONST_26  C09  C41  C03  C04     0.00   0.0  0
 GXH  CONST_27  C41  C09  C06  C05     0.00   0.0  0
 GXH  CONST_28  C41  C03  C04  C05     0.00   0.0  0
 GXH  CONST_30  C19  C18  C17  C16     0.00   0.0  0
 GXH  CONST_31  C19  N20  C15  C16     0.00   0.0  0
 GXH  CONST_33  C32  C31  C30  C29     0.00   0.0  0
 GXH  CONST_34  C32  C33  C28  C29     0.00   0.0  0
 GXH  CONST_35  C33  C28  C29  C30     0.00   0.0  0
 GXH  CONST_36  C33  C32  C31  C30     0.00   0.0  0
 GXH  CONST_37  C37  C39  C40  C34     0.00   0.0  0
 GXH  CONST_38  S25  C21  C22  C34   180.00   0.0  0
 GXH  CONST_39  C37  C36  C35  C34     0.00   0.0  0
 GXH  CONST_40  C39  C40  C34  C35     0.00   0.0  0
 GXH  CONST_42  C39  C37  C36  C35     0.00   0.0  0
 GXH  CONST_43  C40  C39  C37  C36     0.00   0.0  0
 GXH  CONST_44  C40  C34  C35  C36     0.00   0.0  0
 GXH  CONST_46  S25  C21  C22  N23     0.00   0.0  0
 GXH  CONST_47  C05  C06  C09  C10   180.00   0.0  0
 GXH  CONST_48  C03  C41  C09  C10   180.00   0.0  0
 GXH  CONST_49  N14  C15  C16  C17   180.00   0.0  0
 GXH  CONST_50  N26  C24  S25  C21   180.00   0.0  0
 GXH  CONST_51  N26  C24  N23  C22   180.00   0.0  0
 GXH  CONST_52  O07  C06  C05  C04   180.00   0.0  0
 GXH  CONST_53  O02  C03  C04  C05   180.00   0.0  0
 GXH  CONST_54  O02  C03  C41  C09   180.00   0.0  0
 GXH  CONST_55  N14  C15  N20  C19   180.00   0.0  0
 GXH  CONST_56  N27  C28  C29  C30   180.00   0.0  0
 GXH  CONST_57  N27  C28  C33  C32   180.00   0.0  0
 GXH  CONST_58  F38  C37  C36  C35   180.00   0.0  0
 GXH  CONST_59  F38  C37  C39  C40   180.00   0.0  0
 GXH  CONST_60  O07  C06  C09  C41   180.00   0.0  0
 GXH  CONST_61  H15  C19  N20  C15   180.00   0.0  0
 GXH  CONST_62  H13  C16  C17  C21     0.00   0.0  0
 GXH  CONST_63  H14  C18  C17  C21     0.00   0.0  0
 GXH  CONST_64  H24  C40  C34  C22     0.00   0.0  0
 GXH  CONST_65  H21  C35  C34  C22     0.00   0.0  0
 GXH  CONST_66  H17  C30  C29  C28   180.00   0.0  0
 GXH  CONST_67  H19  C32  C33  C28   180.00   0.0  0
 GXH  CONST_68  H7   C05  C04  C03   180.00   0.0  0
 GXH  CONST_69  H25  C41  C03  C04   180.00   0.0  0
 GXH  CONST_70  H6   C04  C05  C06   180.00   0.0  0
 GXH  CONST_71  H18  C31  C30  C29   180.00   0.0  0
 GXH  CONST_72  H20  C33  C28  C29   180.00   0.0  0
 GXH  CONST_73  H16  C29  C30  C31   180.00   0.0  0
 GXH  CONST_74  H23  C39  C40  C34   180.00   0.0  0
 GXH  CONST_75  H22  C36  C35  C34   180.00   0.0  0
 GXH  CONST_77  C16  C15  N14  C12   180.00   0.0  0
 GXH  CONST_78  N20  C15  N14  C12     0.00   0.0  0
 GXH  CONST_81  N27  N26  C24  N23     0.00   0.0  0
 GXH  CONST_82  S25  C24  N26  N27   180.00   0.0  0
 GXH  CONST_83  H26  N14  C15  C16     0.00   0.0  0
 GXH  CONST_86  O13  C12  N14  C15     0.00   0.0  0
 GXH  CONST_87  C11  C12  N14  C15   180.00   0.0  0
 GXH  Var_01    C41  C03  O02  C01  -179.42  30.0  2
 GXH  Var_02    C11  C10  C09  C06    77.38  30.0  2
 GXH  Var_03    C09  C06  O07  C08   179.56  30.0  2
 GXH  Var_04    C12  C11  C10  C09   178.62  30.0  3
 GXH  Var_05    H3   C01  O02  C03   -61.48  30.0  3
 GXH  Var_06    H8   C08  O07  C06   -61.00  30.0  3
 GXH  Var_07    O13  C12  C11  C10    -5.52  30.0  1

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
 GXH  plan-1  C17  0.020
 GXH  plan-1  C21  0.020
 GXH  plan-1  C22  0.020
 GXH  plan-1  C24  0.020
 GXH  plan-1  C34  0.020
 GXH  plan-1  N23  0.020
 GXH  plan-1  N26  0.020
 GXH  plan-1  S25  0.020
 GXH  plan-2  C24  0.020
 GXH  plan-2  N26  0.020
 GXH  plan-2  N27  0.020
 GXH  plan-2  H27  0.020
 GXH  plan-3  C15  0.020
 GXH  plan-3  C17  0.020
 GXH  plan-3  C21  0.020
 GXH  plan-3  C16  0.020
 GXH  plan-3  C18  0.020
 GXH  plan-3  C19  0.020
 GXH  plan-3  N14  0.020
 GXH  plan-3  N20  0.020
 GXH  plan-3  H13  0.020
 GXH  plan-3  H14  0.020
 GXH  plan-3  H15  0.020
 GXH  plan-4  C10  0.020
 GXH  plan-4  C03  0.020
 GXH  plan-4  C04  0.020
 GXH  plan-4  C05  0.020
 GXH  plan-4  C06  0.020
 GXH  plan-4  C09  0.020
 GXH  plan-4  C41  0.020
 GXH  plan-4  O02  0.020
 GXH  plan-4  O07  0.020
 GXH  plan-4  H6   0.020
 GXH  plan-4  H7   0.020
 GXH  plan-4  H25  0.020
 GXH  plan-5  C28  0.020
 GXH  plan-5  C29  0.020
 GXH  plan-5  C30  0.020
 GXH  plan-5  C31  0.020
 GXH  plan-5  C32  0.020
 GXH  plan-5  C33  0.020
 GXH  plan-5  N27  0.020
 GXH  plan-5  H16  0.020
 GXH  plan-5  H17  0.020
 GXH  plan-5  H18  0.020
 GXH  plan-5  H19  0.020
 GXH  plan-5  H20  0.020
 GXH  plan-6  C22  0.020
 GXH  plan-6  C34  0.020
 GXH  plan-6  C35  0.020
 GXH  plan-6  C36  0.020
 GXH  plan-6  C37  0.020
 GXH  plan-6  C39  0.020
 GXH  plan-6  C40  0.020
 GXH  plan-6  F38  0.020
 GXH  plan-6  H21  0.020
 GXH  plan-6  H22  0.020
 GXH  plan-6  H23  0.020
 GXH  plan-6  H24  0.020
 GXH  plan-7  C15  0.020
 GXH  plan-7  C11  0.020
 GXH  plan-7  C12  0.020
 GXH  plan-7  N14  0.020
 GXH  plan-7  O13  0.020
 GXH  plan-7  H26  0.020
 GXH  plan-8  C28  0.020
 GXH  plan-8  N26  0.020
 GXH  plan-8  N27  0.020
 GXH  plan-8  H28  0.020

