# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 11:59:35 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: (6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F
#
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
 YXG  YXG  "Milvexian"
  ligand  66  43  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YXG
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
 YXG  C13  C   CR6   0   0.316  -4.0138  12.8229  -21.9573
 YXG  C18  C   CR5   0   0.085  -0.5068  12.9657  -21.8042
 YXG  C17  C   CR6   0   0.295  -0.6186   9.6047  -17.3051
 YXG  C16  C   CR5   0   0.474   1.2875  10.3064  -14.2006
 YXG  C15  C   CR6   0  -0.018  -6.7281  12.6254  -22.3371
 YXG  C19  C   CR16  0  -0.452  -4.4950  10.8286  -18.9873
 YXG  C20  C   CR16  0   0.185  -2.3152   9.5867  -19.9296
 YXG  C21  C   CR6   0   0.234  -4.0584  10.9835  -20.2614
 YXG  C22  C   CR6   0   0.600  -3.7626  10.0042  -18.0666
 YXG  C23  C   C     0   0.548   1.4613   7.1785  -14.8051
 YXG  C24  C   CH2   0  -0.462  -0.0586   6.7270  -17.4999
 YXG  C11  C   CR6   0   0.159   0.8616  10.3952  -15.5975
 YXG  C12  C   CR6   0   0.080  -4.7367  11.8901  -21.2126
 YXG  C27  C   CH1   0  -0.202  -1.7231   8.6704  -17.7372
 YXG  CL1  CL  CL    0  -0.102  -8.4338  12.4965  -22.5687
 YXG  CL2  CL  CL    0  -0.093   1.1320  12.8754  -22.2490
 YXG  C3   C   CR16  0  -0.265  -4.6360  13.6347  -22.8887
 YXG  C4   C   CR16  0  -0.218  -6.0023  13.5307  -23.0939
 YXG  C5   C   CR16  0  -0.372   1.5815  11.0330  -16.6019
 YXG  C6   C   CR16  0  -0.382  -0.2911   9.7086  -15.9647
 YXG  C7   C   CR16  0  -0.259  -6.1103  11.8104  -21.4010
 YXG  C8   C   CR16  0  -0.061   1.1171  10.9441  -17.9062
 YXG  C9   C   CR15  0  -0.056   1.8180   9.5973  -12.1687
 YXG  C10  C   CR15  0  -0.024  -1.6099  12.7908  -22.5919
 YXG  C14  C   CR5   0   0.016   1.3218   9.1727  -13.4158
 YXG  C25  C   CH2   0  -0.435  -1.1608   7.3739  -18.3407
 YXG  C26  C   CH2   0  -0.439  -0.4781   6.2584  -16.1072
 YXG  C28  C   CH1   0  -0.388   0.6942   5.9145  -15.1630
 YXG  C29  C   CH3   0  -0.661   1.6117   4.8430  -15.7345
 YXG  N31  N   N     0  -0.412   0.0603  10.2263  -18.2595
 YXG  N32  N   N     0  -0.243   2.0538  10.8863  -12.1700
 YXG  N33  N   N     0  -0.270  -0.8934  13.2314  -20.5457
 YXG  N34  N   N     0  -0.086  -2.1780  13.2321  -20.5067
 YXG  N35  N   N     0  -0.455  -2.9689  10.3338  -20.7531
 YXG  N36  N   NR5   0  -0.369  -2.6250  12.9688  -21.7270
 YXG  N37  N   NR5   0  -0.455   1.7501  11.3068  -13.4018
 YXG  N38  N   NH1   0  -0.746   0.9184   7.8845  -13.7745
 YXG  N39  N   NR6   0  -0.507  -2.6400   9.3809  -18.6365
 YXG  O40  O   O     0  -0.469  -4.0345   9.8548  -16.8875
 YXG  O41  O   O     0  -0.454   2.4508   7.5622  -15.3998
 YXG  F42  F   F     0  -0.316   0.7845  13.1118  -14.3635
 YXG  F43  F   F     0  -0.321   2.9451  12.9814  -14.4023
 YXG  H52  H   HCR6  0   0.285  -5.3553  11.3646  -18.6110
 YXG  H53  H   HCR6  0   0.298  -1.4403   9.0728  -20.2980
 YXG  H54  H   HCH2  0   0.253   0.3077   5.8685  -18.0668
 YXG  H55  H   HCH2  0   0.241   0.7880   7.4127  -17.4365
 YXG  H60  H   HCH1  0   0.301  -2.3154   8.4060  -16.8638
 YXG  H44  H   HCR6  0   0.298  -4.0601  14.3618  -23.4460
 YXG  H45  H   HCR6  0   0.296  -6.4911  14.1614  -23.8233
 YXG  H46  H   HCR6  0   0.274   2.4980  11.5673  -16.4012
 YXG  H47  H   HCR6  0   0.287  -0.9124   9.2351  -15.2175
 YXG  H48  H   HCR6  0   0.295  -6.6892  11.0908  -20.8374
 YXG  H49  H   HCR6  0   0.272   1.6446  11.4555  -18.7033
 YXG  H50  H   HCR5  0   0.288   1.9889   9.0023  -11.2842
 YXG  H51  H   HCR5  0   0.334  -1.7422  12.5485  -23.6323
 YXG  H57  H   HCH2  0   0.258  -1.9907   6.6772  -18.4845
 YXG  H56  H   HCH2  0   0.251  -0.7296   7.5604  -19.3246
 YXG  H58  H   HCH2  0   0.239  -1.1137   6.9972  -15.6130
 YXG  H59  H   HCH2  0   0.250  -1.0984   5.3630  -16.2022
 YXG  H61  H   HCH1  0   0.264   0.2429   5.5246  -14.2448
 YXG  H64  H   HCH3  0   0.239   2.3683   4.5415  -15.0099
 YXG  H62  H   HCH3  0   0.234   1.0302   3.9573  -15.9928
 YXG  H63  H   HCH3  0   0.233   2.1262   5.1780  -16.6338
 YXG  H65  H   HCH1  0   0.251   1.9164  13.2343  -12.7072
 YXG  H66  H   HNH1  0   0.414   0.1229   7.4960  -13.2899
 YXG  C30  C   CH1   0   0.648   1.8530  12.7039  -13.6552

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
 YXG  CL2  C18  single    1.700  0.020  1.700
 YXG  C10  C18  aromatic  1.367  0.020  1.367
 YXG  C10  N36  aromatic  1.345  0.020  1.345
 YXG  C4   C3   aromatic  1.385  0.020  1.385
 YXG  C4   C15  aromatic  1.385  0.020  1.385
 YXG  C3   C13  aromatic  1.383  0.020  1.383
 YXG  C18  N33  aromatic  1.343  0.020  1.343
 YXG  CL1  C15  single    1.726  0.020  1.726
 YXG  C15  C7   aromatic  1.386  0.020  1.386
 YXG  C13  N36  single    1.415  0.020  1.415
 YXG  C13  C12  aromatic  1.396  0.020  1.396
 YXG  N36  N34  aromatic  1.326  0.020  1.326
 YXG  C7   C12  aromatic  1.389  0.020  1.389
 YXG  C12  C21  single    1.479  0.020  1.479
 YXG  N33  N34  aromatic  1.285  0.020  1.285
 YXG  N35  C21  single    1.361  0.020  1.361
 YXG  N35  C20  double    1.290  0.020  1.290
 YXG  C21  C19  double    1.356  0.020  1.356
 YXG  C20  N39  single    1.349  0.020  1.349
 YXG  C19  C22  single    1.437  0.020  1.437
 YXG  N39  C22  single    1.405  0.020  1.405
 YXG  N39  C27  single    1.468  0.020  1.468
 YXG  C25  C27  single    1.537  0.020  1.537
 YXG  C25  C24  single    1.530  0.020  1.530
 YXG  N31  C8   aromatic  1.325  0.020  1.325
 YXG  N31  C17  single    1.326  0.020  1.326
 YXG  C22  O40  double    1.219  0.020  1.219
 YXG  C27  C17  single    1.510  0.020  1.510
 YXG  C8   C5   aromatic  1.387  0.020  1.387
 YXG  C24  C26  single    1.528  0.020  1.528
 YXG  C17  C6   aromatic  1.384  0.020  1.384
 YXG  C5   C11  single    1.391  0.020  1.391
 YXG  C26  C28  single    1.544  0.020  1.544
 YXG  C6   C11  aromatic  1.391  0.020  1.391
 YXG  C11  C16  aromatic  1.463  0.020  1.463
 YXG  C29  C28  single    1.522  0.020  1.522
 YXG  O41  C23  double    1.217  0.020  1.217
 YXG  C28  C23  single    1.521  0.020  1.521
 YXG  C23  N38  single    1.362  0.020  1.362
 YXG  F43  C30  single    1.352  0.020  1.352
 YXG  F42  C30  single    1.345  0.020  1.345
 YXG  C16  C14  aromatic  1.379  0.020  1.379
 YXG  C16  N37  single    1.361  0.020  1.361
 YXG  N38  C14  single    1.397  0.020  1.397
 YXG  C30  N37  single    1.424  0.020  1.424
 YXG  C14  C9   single    1.408  0.020  1.408
 YXG  N37  N32  aromatic  1.337  0.020  1.337
 YXG  C9   N32  aromatic  1.310  0.020  1.310
 YXG  C19  H52  single    0.930  0.020  1.080
 YXG  C20  H53  single    0.930  0.020  1.080
 YXG  C24  H54  single    0.970  0.020  1.090
 YXG  C24  H55  single    0.970  0.020  1.090
 YXG  C27  H60  single    0.970  0.020  1.090
 YXG  C3   H44  single    0.930  0.020  1.080
 YXG  C4   H45  single    0.930  0.020  1.080
 YXG  C5   H46  single    0.930  0.020  1.080
 YXG  C6   H47  single    0.930  0.020  1.080
 YXG  C7   H48  single    0.930  0.020  1.080
 YXG  C8   H49  single    0.930  0.020  1.080
 YXG  C9   H50  single    0.930  0.020  1.080
 YXG  C10  H51  single    0.930  0.020  1.080
 YXG  C25  H57  single    0.970  0.020  1.090
 YXG  C25  H56  single    0.970  0.020  1.090
 YXG  C26  H58  single    0.970  0.020  1.090
 YXG  C26  H59  single    0.970  0.020  1.090
 YXG  C28  H61  single    0.970  0.020  1.090
 YXG  C29  H64  single    0.970  0.020  1.090
 YXG  C29  H62  single    0.970  0.020  1.090
 YXG  C29  H63  single    0.970  0.020  1.090
 YXG  C30  H65  single    0.970  0.020  1.090
 YXG  N38  H66  single    0.860  0.020  1.020

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
 YXG  N36  C13  C3   119.37  3.000
 YXG  N36  C13  C12  119.37  3.000
 YXG  C3   C13  C12  121.23  3.000
 YXG  N33  C18  C10  109.45  3.000
 YXG  N33  C18  CL2  122.21  3.000
 YXG  C10  C18  CL2  128.33  3.000
 YXG  N31  C17  C6   122.75  3.000
 YXG  C6   C17  C27  119.79  3.000
 YXG  N31  C17  C27  117.30  3.000
 YXG  N37  C16  C14  105.17  3.000
 YXG  N37  C16  C11  127.92  3.000
 YXG  C14  C16  C11  126.90  3.000
 YXG  C7   C15  C4   121.30  3.000
 YXG  C7   C15  CL1  119.15  3.000
 YXG  C4   C15  CL1  119.55  3.000
 YXG  H52  C19  C22  117.84  3.000
 YXG  H52  C19  C21  121.78  3.000
 YXG  C22  C19  C21  120.25  3.000
 YXG  H53  C20  N39  116.72  3.000
 YXG  H53  C20  N35  117.95  3.000
 YXG  N39  C20  N35  125.33  3.000
 YXG  N35  C21  C12  115.32  3.000
 YXG  N35  C21  C19  122.88  3.000
 YXG  C12  C21  C19  121.79  3.000
 YXG  O40  C22  N39  121.08  3.000
 YXG  O40  C22  C19  125.20  3.000
 YXG  N39  C22  C19  113.70  3.000
 YXG  O41  C23  N38  122.04  3.000
 YXG  N38  C23  C28  114.06  3.000
 YXG  O41  C23  C28  123.87  3.000
 YXG  H55  C24  H54  105.30  3.000
 YXG  H55  C24  C26  110.65  3.000
 YXG  H54  C24  C26  108.92  3.000
 YXG  H55  C24  C25  108.98  3.000
 YXG  H54  C24  C25  106.79  3.000
 YXG  C26  C24  C25  115.64  3.000
 YXG  C6   C11  C5   117.69  3.000
 YXG  C6   C11  C16  117.60  3.000
 YXG  C5   C11  C16  124.52  3.000
 YXG  C7   C12  C21  120.39  3.000
 YXG  C21  C12  C13  121.03  3.000
 YXG  C7   C12  C13  118.58  3.000
 YXG  H60  C27  N39  105.63  3.000
 YXG  H60  C27  C25  108.02  3.000
 YXG  N39  C27  C25  113.35  3.000
 YXG  H60  C27  C17  108.60  3.000
 YXG  C25  C27  C17  111.52  3.000
 YXG  N39  C27  C17  109.44  3.000
 YXG  H44  C3   C4   119.93  3.000
 YXG  H44  C3   C13  120.11  3.000
 YXG  C4   C3   C13  119.95  3.000
 YXG  H45  C4   C3   120.13  3.000
 YXG  H45  C4   C15  120.86  3.000
 YXG  C3   C4   C15  119.00  3.000
 YXG  H46  C5   C8   119.38  3.000
 YXG  H46  C5   C11  122.15  3.000
 YXG  C8   C5   C11  118.44  3.000
 YXG  H47  C6   C11  120.66  3.000
 YXG  H47  C6   C17  120.05  3.000
 YXG  C11  C6   C17  119.26  3.000
 YXG  H48  C7   C12  119.78  3.000
 YXG  H48  C7   C15  120.28  3.000
 YXG  C12  C7   C15  119.91  3.000
 YXG  H49  C8   N31  116.58  3.000
 YXG  H49  C8   C5   119.88  3.000
 YXG  N31  C8   C5   123.52  3.000
 YXG  H50  C9   N32  120.96  3.000
 YXG  H50  C9   C14  127.98  3.000
 YXG  N32  C9   C14  111.05  3.000
 YXG  H51  C10  N36  123.94  3.000
 YXG  H51  C10  C18  133.25  3.000
 YXG  N36  C10  C18  102.80  3.000
 YXG  N38  C14  C9   127.41  3.000
 YXG  C9   C14  C16  105.36  3.000
 YXG  N38  C14  C16  127.21  3.000
 YXG  H56  C25  H57  106.89  3.000
 YXG  H56  C25  C27  110.78  3.000
 YXG  H57  C25  C27  108.16  3.000
 YXG  H56  C25  C24  106.46  3.000
 YXG  H57  C25  C24  110.47  3.000
 YXG  C27  C25  C24  113.86  3.000
 YXG  H59  C26  H58  105.25  3.000
 YXG  H59  C26  C28  107.54  3.000
 YXG  H58  C26  C28  108.40  3.000
 YXG  H59  C26  C24  109.13  3.000
 YXG  H58  C26  C24  111.38  3.000
 YXG  C28  C26  C24  114.66  3.000
 YXG  H61  C28  C29  108.22  3.000
 YXG  H61  C28  C26  106.21  3.000
 YXG  C29  C28  C26  112.64  3.000
 YXG  H61  C28  C23  107.85  3.000
 YXG  C29  C28  C23  111.67  3.000
 YXG  C26  C28  C23  109.97  3.000
 YXG  H63  C29  H62  107.83  3.000
 YXG  H63  C29  H64  107.83  3.000
 YXG  H62  C29  H64  107.63  3.000
 YXG  H63  C29  C28  112.23  3.000
 YXG  H62  C29  C28  109.83  3.000
 YXG  H64  C29  C28  111.32  3.000
 YXG  C8   N31  C17  118.05  3.000
 YXG  N37  N32  C9   105.64  3.000
 YXG  N34  N33  C18  108.44  3.000
 YXG  N36  N34  N33  108.00  3.000
 YXG  C21  N35  C20  116.85  3.000
 YXG  N34  N36  C10  111.31  3.000
 YXG  N34  N36  C13  120.07  3.000
 YXG  C10  N36  C13  128.47  3.000
 YXG  N32  N37  C30  117.16  3.000
 YXG  N32  N37  C16  112.76  3.000
 YXG  C30  N37  C16  129.89  3.000
 YXG  H66  N38  C14  117.34  3.000
 YXG  H66  N38  C23  118.55  3.000
 YXG  C14  N38  C23  123.87  3.000
 YXG  C27  N39  C22  117.73  3.000
 YXG  C27  N39  C20  120.71  3.000
 YXG  C22  N39  C20  120.90  3.000
 YXG  H65  C30  F43  109.53  3.000
 YXG  H65  C30  F42  110.93  3.000
 YXG  F43  C30  F42  106.77  3.000
 YXG  H65  C30  N37  109.11  3.000
 YXG  F42  C30  N37  109.50  3.000
 YXG  F43  C30  N37  110.99  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
 YXG  CONST_01  C15  C4   C3   C13     0.00   0.0  0
 YXG  CONST_02  C18  C10  N36  C13   180.00   0.0  0
 YXG  CONST_03  N33  N34  N36  C13   180.00   0.0  0
 YXG  CONST_04  C15  C7   C12  C13     0.00   0.0  0
 YXG  CONST_05  N34  N36  C10  C18     0.00   0.0  0
 YXG  CONST_06  N36  N34  N33  C18     0.00   0.0  0
 YXG  CONST_07  C5   C8   N31  C17     0.00   0.0  0
 YXG  CONST_08  C5   C11  C6   C17     0.00   0.0  0
 YXG  CONST_09  C16  C11  C6   C17   180.00   0.0  0
 YXG  CONST_10  C8   C5   C11  C16   180.00   0.0  0
 YXG  CONST_11  N32  C9   C14  C16     0.00   0.0  0
 YXG  CONST_12  C9   N32  N37  C16     0.00   0.0  0
 YXG  CONST_13  N31  C8   C5   C11     0.00   0.0  0
 YXG  CONST_14  N31  C17  C6   C11     0.00   0.0  0
 YXG  CONST_15  C9   C14  C16  C11   180.00   0.0  0
 YXG  CONST_16  N32  N37  C16  C11   180.00   0.0  0
 YXG  CONST_17  C4   C3   C13  C12     0.00   0.0  0
 YXG  CONST_20  C4   C15  C7   C12     0.00   0.0  0
 YXG  CONST_21  C7   C15  C4   C3      0.00   0.0  0
 YXG  CONST_24  C7   C12  C13  C3      0.00   0.0  0
 YXG  CONST_25  N36  C13  C3   C4    180.00   0.0  0
 YXG  CONST_28  C8   N31  C17  C6      0.00   0.0  0
 YXG  CONST_29  C8   C5   C11  C6      0.00   0.0  0
 YXG  CONST_32  N36  C13  C12  C7    180.00   0.0  0
 YXG  CONST_33  N37  C16  C14  C9      0.00   0.0  0
 YXG  CONST_34  N34  N33  C18  C10     0.00   0.0  0
 YXG  CONST_35  N33  N34  N36  C10     0.00   0.0  0
 YXG  CONST_36  N32  N37  C16  C14     0.00   0.0  0
 YXG  CONST_37  N37  N32  C9   C14     0.00   0.0  0
 YXG  CONST_38  N36  C10  C18  N33     0.00   0.0  0
 YXG  CONST_39  C21  C12  C7   C15   180.00   0.0  0
 YXG  CONST_40  C3   C13  C12  C21   180.00   0.0  0
 YXG  CONST_41  N36  C13  C12  C21     0.00   0.0  0
 YXG  CONST_42  C28  C23  N38  C14   180.00   0.0  0
 YXG  CONST_45  C20  N39  C22  C19     0.00   0.0  0
 YXG  CONST_46  C27  N39  C22  C19   180.00   0.0  0
 YXG  CONST_47  N39  C20  N35  C21     0.00   0.0  0
 YXG  CONST_48  N35  C20  N39  C22     0.00   0.0  0
 YXG  CONST_49  N35  C20  N39  C27   180.00   0.0  0
 YXG  CONST_50  C30  N37  C16  C11     0.00   0.0  0
 YXG  CONST_51  CL1  C15  C7   C12   180.00   0.0  0
 YXG  CONST_52  C3   C4   C15  CL1   180.00   0.0  0
 YXG  CONST_53  N36  C10  C18  CL2   180.00   0.0  0
 YXG  CONST_54  N34  N33  C18  CL2   180.00   0.0  0
 YXG  CONST_55  C30  N37  N32  C9    180.00   0.0  0
 YXG  CONST_56  C30  N37  C16  C14   180.00   0.0  0
 YXG  CONST_57  O41  C23  N38  C14     0.00   0.0  0
 YXG  CONST_58  O40  C22  N39  C20   180.00   0.0  0
 YXG  CONST_59  O40  C22  N39  C27     0.00   0.0  0
 YXG  CONST_60  H45  C4   C3   C13   180.00   0.0  0
 YXG  CONST_61  H51  C10  N36  C13     0.00   0.0  0
 YXG  CONST_62  H48  C7   C12  C13   180.00   0.0  0
 YXG  CONST_63  H49  C8   N31  C17   180.00   0.0  0
 YXG  CONST_64  H46  C5   C11  C16     0.00   0.0  0
 YXG  CONST_65  H47  C6   C11  C16     0.00   0.0  0
 YXG  CONST_66  H50  C9   C14  C16   180.00   0.0  0
 YXG  CONST_67  H44  C3   C4   C15   180.00   0.0  0
 YXG  CONST_68  H48  C7   C12  C21     0.00   0.0  0
 YXG  CONST_69  H49  C8   C5   C11   180.00   0.0  0
 YXG  CONST_70  H44  C3   C13  C12   180.00   0.0  0
 YXG  CONST_71  H47  C6   C17  C27     0.00   0.0  0
 YXG  CONST_72  H48  C7   C15  C4    180.00   0.0  0
 YXG  CONST_73  H47  C6   C11  C5    180.00   0.0  0
 YXG  CONST_74  H46  C5   C11  C6    180.00   0.0  0
 YXG  CONST_75  H45  C4   C15  C7    180.00   0.0  0
 YXG  CONST_76  H46  C5   C8   N31   180.00   0.0  0
 YXG  CONST_77  H47  C6   C17  N31   180.00   0.0  0
 YXG  CONST_78  H51  C10  C18  N33   180.00   0.0  0
 YXG  CONST_79  H51  C10  N36  N34   180.00   0.0  0
 YXG  CONST_80  H44  C3   C13  N36     0.00   0.0  0
 YXG  CONST_81  H50  C9   N32  N37   180.00   0.0  0
 YXG  CONST_82  H50  C9   C14  N38     0.00   0.0  0
 YXG  CONST_83  H66  N38  C23  C28     0.00   0.0  0
 YXG  CONST_86  H53  C20  N35  C21   180.00   0.0  0
 YXG  CONST_87  H53  C20  N39  C22   180.00   0.0  0
 YXG  CONST_88  H53  C20  N39  C27     0.00   0.0  0
 YXG  CONST_89  H66  N38  C23  O41   180.00   0.0  0
 YXG  Var_01    N35  C21  C12  C13   -48.92  30.0  2
 YXG  Var_02    C19  C21  C12  C13   130.52  30.0  2
 YXG  Var_03    C7   C12  C21  C19   -50.74  30.0  2
 YXG  Var_04    C12  C21  N35  C20   176.65  30.0  1
 YXG  Var_05    C12  C21  C19  C22  -176.09  30.0  1
 YXG  Var_06    C26  C24  C25  C27    62.96  30.0  1
 YXG  Var_07    N35  C21  C12  C7    129.82  30.0  2
 YXG  Var_08    C28  C26  C24  C25  -166.53  30.0  1
 YXG  Var_09    H52  C19  C21  C12    -0.27  30.0  1
 YXG  Var_10    H54  C24  C25  C27  -175.68  30.0  1
 YXG  Var_11    H55  C24  C25  C27   -62.40  30.0  1
 YXG  Var_12    H58  C26  C24  C25   -42.97  30.0  1
 YXG  Var_13    H59  C26  C24  C25    72.79  30.0  1
 YXG  Var_14    H57  C25  C24  C26   -58.98  30.0  1
 YXG  Var_15    H56  C25  C24  C26  -174.68  30.0  1
 YXG  Var_16    H54  C24  C26  C28    73.26  30.0  1
 YXG  Var_17    H55  C24  C26  C28   -42.03  30.0  1
 YXG  Var_18    H52  C19  C21  N35   179.13  30.0  1
 YXG  Var_19    H52  C19  C22  N39  -178.17  30.0  1
 YXG  Var_20    F43  C30  N37  C16   -79.66  30.0  3
 YXG  Var_21    F42  C30  N37  C16    37.96  30.0  3
 YXG  Var_22    F43  C30  N37  N32   105.84  30.0  3
 YXG  Var_23    F42  C30  N37  N32  -136.54  30.0  3
 YXG  Var_24    H65  C30  N37  C16   159.55  30.0  3
 YXG  Var_25    H65  C30  N37  N32   -14.95  30.0  3
 YXG  Var_26    H52  C19  C22  O40     0.19  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 YXG  chir_01  C27  N39  C25  C17  negativ
 YXG  chir_02  C28  C26  C29  C23  negativ

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
 YXG  plan-1  C16  0.020
 YXG  plan-1  C11  0.020
 YXG  plan-1  C9   0.020
 YXG  plan-1  C14  0.020
 YXG  plan-1  N32  0.020
 YXG  plan-1  N37  0.020
 YXG  plan-1  N38  0.020
 YXG  plan-1  H50  0.020
 YXG  plan-1  C30  0.020
 YXG  plan-2  C17  0.020
 YXG  plan-2  C16  0.020
 YXG  plan-2  C11  0.020
 YXG  plan-2  C27  0.020
 YXG  plan-2  C5   0.020
 YXG  plan-2  C6   0.020
 YXG  plan-2  C8   0.020
 YXG  plan-2  N31  0.020
 YXG  plan-2  H46  0.020
 YXG  plan-2  H47  0.020
 YXG  plan-2  H49  0.020
 YXG  plan-3  C13  0.020
 YXG  plan-3  C18  0.020
 YXG  plan-3  CL2  0.020
 YXG  plan-3  C10  0.020
 YXG  plan-3  N33  0.020
 YXG  plan-3  N34  0.020
 YXG  plan-3  N36  0.020
 YXG  plan-3  H51  0.020
 YXG  plan-4  C13  0.020
 YXG  plan-4  C15  0.020
 YXG  plan-4  C21  0.020
 YXG  plan-4  C12  0.020
 YXG  plan-4  CL1  0.020
 YXG  plan-4  C3   0.020
 YXG  plan-4  C4   0.020
 YXG  plan-4  C7   0.020
 YXG  plan-4  N36  0.020
 YXG  plan-4  H44  0.020
 YXG  plan-4  H45  0.020
 YXG  plan-4  H48  0.020
 YXG  plan-5  C23  0.020
 YXG  plan-5  C14  0.020
 YXG  plan-5  C28  0.020
 YXG  plan-5  N38  0.020
 YXG  plan-5  O41  0.020
 YXG  plan-5  H66  0.020
 YXG  plan-6  C19  0.020
 YXG  plan-6  C20  0.020
 YXG  plan-6  C21  0.020
 YXG  plan-6  C22  0.020
 YXG  plan-6  C27  0.020
 YXG  plan-6  N35  0.020
 YXG  plan-6  N39  0.020
 YXG  plan-6  O40  0.020
 YXG  plan-6  H53  0.020

