# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 21:55:38 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: "(3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[C@H](CCc3ccccc23)NC(=O)C[C@@H](N)Cc4ccc(Br)cc4
#
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
 6XJ  6XJ  "(3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide"
  ligand  81  45  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6XJ
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
 6XJ  C1   C   C     0   0.559   2.6161  -4.9277  -1.3374
 6XJ  C2   C   CH2   0  -0.586   3.9907  -4.3446  -1.5925
 6XJ  C3   C   CH1   0  -0.075   4.1961  -3.0543  -0.8090
 6XJ  C7   C   CR16  0  -0.179   5.7238   1.1330   0.0419
 6XJ  C8   C   CR6   0  -0.018   6.0659   1.0303   1.3806
 6XJ  C9   C   CR6   0   0.022   6.2969  -0.2230   1.9356
 6XJ  C10  C   CR16  0  -0.262   6.1828  -1.3606   1.1556
 6XJ  C12  C   CH2   0  -0.468   1.6974  -0.2252  -1.1276
 6XJ  C13  C   CR6   0   0.284   2.1575   2.0819  -0.3831
 6XJ  C14  C   CR16  0  -0.283   2.4338   2.6485  -1.6234
 6XJ  C15  C   CR16  0  -0.271   3.2154   3.7895  -1.7146
 6XJ  C16  C   CR16  0  -0.247   3.7024   4.3873  -0.5608
 6XJ  C19  C   CH2   0  -0.555   2.3903   2.0280   2.1155
 6XJ  C20  C   CH2   0  -0.427   0.9322   2.2006   2.5478
 6XJ  C21  C   CH1   0  -0.208  -0.0428   2.0287   1.3792
 6XJ  C22  C   C     0   0.552   0.3032   0.7903   0.5471
 6XJ  C24  C   CH2   0  -0.568  -3.7878   1.6967   1.6666
 6XJ  C27  C   CR6   0   0.171  -6.2495  -1.2536   1.2850
 6XJ  C30  C   CR6   0  -0.128  -7.2770  -3.6641   0.3394
 6XJ  C31  C   CR16  0  -0.217  -6.6713  -3.6210   1.5866
 6XJ  C32  C   CR16  0  -0.303  -6.1602  -2.4155   2.0458
 6XJ  BR   BR  BR    0  -0.059  -7.9802  -5.2999  -0.2987
 6XJ  C29  C   CR16  0  -0.213  -7.3792  -2.5252  -0.4447
 6XJ  C28  C   CR16  0  -0.309  -6.8636  -1.3303   0.0381
 6XJ  C26  C   CH2   0  -0.522  -5.6794   0.0462   1.7706
 6XJ  C25  C   CH1   0  -0.093  -4.2352   0.2654   1.3067
 6XJ  N4   N   NH2   0  -0.797  -3.3859  -0.7787   1.8428
 6XJ  O3   O   O     0  -0.494  -2.3254   2.2332  -0.1519
 6XJ  N3   N   NH1   0  -0.628  -1.3884   1.9452   1.8715
 6XJ  C18  C   CR6   0   0.123   2.6702   2.6569   0.7834
 6XJ  C17  C   CR16  0  -0.321   3.4189   3.8237   0.6741
 6XJ  O2   O   O     0  -0.463  -0.3357  -0.2422   0.6343
 6XJ  N2   N   NT    0  -0.549   1.3503   0.9142  -0.3122
 6XJ  O1   O   O     0  -0.458   2.6974  -1.2414   0.8160
 6XJ  N1   N   NH1   0  -0.639   3.2228  -2.0690  -1.2281
 6XJ  O    O   O     0  -0.502   2.1846  -5.0819  -0.2019
 6XJ  N    N   NH1   0  -0.624   1.9177  -5.2695  -2.4265
 6XJ  C    C   CH3   0  -0.515   0.6010  -5.8563  -2.3500
 6XJ  C4   C   CH2   0  -0.512   5.6259  -2.5192  -0.9882
 6XJ  C5   C   CR6   0   0.146   5.8399  -1.2696  -0.1880
 6XJ  CL1  CL  CL    0  -0.102   6.2178   2.4532   2.3418
 6XJ  C6   C   CR16  0  -0.319   5.6200  -0.0096  -0.7349
 6XJ  H1   H   HCH2  0   0.285   4.7340  -5.0788  -1.2709
 6XJ  H2   H   HCH2  0   0.259   4.1670  -4.1714  -2.6576
 6XJ  H3   H   HCH1  0   0.272   4.0225  -3.2526   0.2488
 6XJ  H4   H   HCR6  0   0.286   5.5347   2.1062  -0.3909
 6XJ  H5   H   HCR6  0   0.274   6.3589  -2.3303   1.6043
 6XJ  H6   H   HCH2  0   0.285   2.1915   0.1179  -2.0355
 6XJ  H7   H   HCH2  0   0.302   0.7925  -0.7443  -1.4473
 6XJ  H8   H   HCR6  0   0.270   2.0252   2.2100  -2.5250
 6XJ  H9   H   HCR6  0   0.260   3.4240   4.2186  -2.6857
 6XJ  H10  H   HCR6  0   0.257   4.3013   5.2865  -0.6222
 6XJ  H11  H   HCH2  0   0.260   3.0453   2.4599   2.8722
 6XJ  H12  H   HCH2  0   0.277   2.6338   0.9650   2.0569
 6XJ  H13  H   HCH2  0   0.251   0.7029   1.4734   3.3311
 6XJ  H14  H   HCH2  0   0.261   0.7736   3.1944   2.9709
 6XJ  H15  H   HCH1  0   0.290   0.0320   2.9080   0.7338
 6XJ  H16  H   HCH2  0   0.262  -4.5102   2.4185   1.2798
 6XJ  H17  H   HCH2  0   0.251  -3.7620   1.8055   2.7548
 6XJ  H18  H   HCR6  0   0.275  -6.5919  -4.5087   2.1998
 6XJ  H19  H   HCR6  0   0.253  -5.6899  -2.3843   3.0204
 6XJ  H20  H   HCR6  0   0.275  -7.8556  -2.5547  -1.4156
 6XJ  H21  H   HCR6  0   0.257  -6.9475  -0.4388  -0.5724
 6XJ  H22  H   HCH2  0   0.253  -6.2942   0.8735   1.4082
 6XJ  H23  H   HCH2  0   0.247  -5.7126   0.0866   2.8641
 6XJ  H24  H   HCH1  0   0.244  -4.2173   0.1791   0.2149
 6XJ  H25  H   HNH2  0   0.357  -2.4305  -0.6677   1.5240
 6XJ  H26  H   HNH2  0   0.335  -3.3604  -0.7157   2.8543
 6XJ  H28  H   HNH1  0   0.400  -1.5322   1.6534   2.8249
 6XJ  H29  H   HCR6  0   0.249   3.8035   4.2830   1.5757
 6XJ  H30  H   HNH1  0   0.398   3.1297  -1.9152  -2.2213
 6XJ  H31  H   HNH1  0   0.405   2.3158  -5.1081  -3.3357
 6XJ  H32  H   HCH3  0   0.239   0.6064  -6.7764  -1.7652
 6XJ  H33  H   HCH3  0   0.238  -0.1205  -5.1716  -1.9023
 6XJ  H34  H   HCH3  0   0.250   0.2691  -6.0918  -3.3568
 6XJ  H35  H   HCH2  0   0.262   6.3291  -3.2955  -0.6775
 6XJ  H36  H   HCH2  0   0.257   5.8083  -2.3275  -2.0490
 6XJ  H37  H   HCR6  0   0.261   5.3594   0.0902  -1.7811
 6XJ  C11  C   C     0   0.579   2.5955  -1.2179  -0.3950
 6XJ  CL   CL  CL    0  -0.107   6.7257  -0.3795   3.5993
 6XJ  C23  C   C     0   0.529  -2.4477   1.9961   1.0423

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
 6XJ  CL   C9   single    1.725  0.020  1.725
 6XJ  O    C1   double    1.224  0.020  1.224
 6XJ  C    N    single    1.444  0.020  1.444
 6XJ  C9   C10  aromatic  1.384  0.020  1.384
 6XJ  C9   C8   aromatic  1.390  0.020  1.390
 6XJ  C1   N    single    1.338  0.020  1.338
 6XJ  C1   C2   single    1.515  0.020  1.515
 6XJ  C10  C5   aromatic  1.390  0.020  1.390
 6XJ  CL1  C8   single    1.724  0.020  1.724
 6XJ  O1   C11  double    1.216  0.020  1.216
 6XJ  C8   C7   aromatic  1.386  0.020  1.386
 6XJ  C3   C2   single    1.523  0.020  1.523
 6XJ  C3   C4   single    1.537  0.020  1.537
 6XJ  C3   N1   single    1.447  0.020  1.447
 6XJ  C5   C4   single    1.499  0.020  1.499
 6XJ  C5   C6   aromatic  1.391  0.020  1.391
 6XJ  C11  N1   single    1.346  0.020  1.346
 6XJ  C11  C12  single    1.526  0.020  1.526
 6XJ  C7   C6   aromatic  1.386  0.020  1.386
 6XJ  C15  C14  aromatic  1.386  0.020  1.386
 6XJ  C15  C16  aromatic  1.388  0.020  1.388
 6XJ  C14  C13  aromatic  1.391  0.020  1.391
 6XJ  C12  N2   single    1.443  0.020  1.443
 6XJ  C16  C17  aromatic  1.387  0.020  1.387
 6XJ  C13  N2   single    1.421  0.020  1.421
 6XJ  C13  C18  aromatic  1.398  0.020  1.398
 6XJ  N2   C22  single    1.360  0.020  1.360
 6XJ  O3   C23  double    1.224  0.020  1.224
 6XJ  C17  C18  aromatic  1.391  0.020  1.391
 6XJ  C18  C19  single    1.499  0.020  1.499
 6XJ  C22  O2   double    1.217  0.020  1.217
 6XJ  C22  C21  single    1.532  0.020  1.532
 6XJ  C29  C28  aromatic  1.388  0.020  1.388
 6XJ  C29  C30  aromatic  1.386  0.020  1.386
 6XJ  C28  C27  aromatic  1.392  0.020  1.392
 6XJ  C23  N3   single    1.346  0.020  1.346
 6XJ  C23  C24  single    1.508  0.020  1.508
 6XJ  C21  N3   single    1.435  0.020  1.435
 6XJ  C21  C20  single    1.532  0.020  1.532
 6XJ  N4   C25  single    1.449  0.020  1.449
 6XJ  C25  C24  single    1.542  0.020  1.542
 6XJ  C25  C26  single    1.533  0.020  1.533
 6XJ  C19  C20  single    1.531  0.020  1.531
 6XJ  BR   C30  single    1.891  0.020  1.891
 6XJ  C30  C31  aromatic  1.387  0.020  1.387
 6XJ  C26  C27  single    1.500  0.020  1.500
 6XJ  C27  C32  aromatic  1.392  0.020  1.392
 6XJ  C31  C32  aromatic  1.388  0.020  1.388
 6XJ  C2   H1   single    0.970  0.020  1.090
 6XJ  C2   H2   single    0.970  0.020  1.090
 6XJ  C3   H3   single    0.970  0.020  1.090
 6XJ  C7   H4   single    0.930  0.020  1.080
 6XJ  C10  H5   single    0.930  0.020  1.080
 6XJ  C12  H6   single    0.970  0.020  1.090
 6XJ  C12  H7   single    0.970  0.020  1.090
 6XJ  C14  H8   single    0.930  0.020  1.080
 6XJ  C15  H9   single    0.930  0.020  1.080
 6XJ  C16  H10  single    0.930  0.020  1.080
 6XJ  C19  H11  single    0.970  0.020  1.090
 6XJ  C19  H12  single    0.970  0.020  1.090
 6XJ  C20  H13  single    0.970  0.020  1.090
 6XJ  C20  H14  single    0.970  0.020  1.090
 6XJ  C21  H15  single    0.970  0.020  1.090
 6XJ  C24  H16  single    0.970  0.020  1.090
 6XJ  C24  H17  single    0.970  0.020  1.090
 6XJ  C31  H18  single    0.930  0.020  1.080
 6XJ  C32  H19  single    0.930  0.020  1.080
 6XJ  C29  H20  single    0.930  0.020  1.080
 6XJ  C28  H21  single    0.930  0.020  1.080
 6XJ  C26  H22  single    0.970  0.020  1.090
 6XJ  C26  H23  single    0.970  0.020  1.090
 6XJ  C25  H24  single    0.970  0.020  1.090
 6XJ  N4   H25  single    0.890  0.020  1.040
 6XJ  N4   H26  single    0.890  0.020  1.040
 6XJ  N3   H28  single    0.860  0.020  1.020
 6XJ  C17  H29  single    0.930  0.020  1.080
 6XJ  N1   H30  single    0.860  0.020  1.020
 6XJ  N    H31  single    0.860  0.020  1.020
 6XJ  C    H32  single    0.970  0.020  1.090
 6XJ  C    H33  single    0.970  0.020  1.090
 6XJ  C    H34  single    0.970  0.020  1.090
 6XJ  C4   H35  single    0.970  0.020  1.090
 6XJ  C4   H36  single    0.970  0.020  1.090
 6XJ  C6   H37  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
 6XJ  N    C1   O    122.60  3.000
 6XJ  N    C1   C2   115.77  3.000
 6XJ  O    C1   C2   121.63  3.000
 6XJ  H2   C2   H1   106.45  3.000
 6XJ  H2   C2   C3   110.19  3.000
 6XJ  H1   C2   C3   109.02  3.000
 6XJ  H2   C2   C1   111.80  3.000
 6XJ  H1   C2   C1   108.00  3.000
 6XJ  C3   C2   C1   111.21  3.000
 6XJ  H3   C3   C4   108.94  3.000
 6XJ  H3   C3   N1   107.33  3.000
 6XJ  C4   C3   N1   110.79  3.000
 6XJ  H3   C3   C2   108.87  3.000
 6XJ  N1   C3   C2   109.69  3.000
 6XJ  C4   C3   C2   111.12  3.000
 6XJ  H4   C7   C6   120.30  3.000
 6XJ  H4   C7   C8   119.76  3.000
 6XJ  C6   C7   C8   119.94  3.000
 6XJ  CL1  C8   C9   120.46  3.000
 6XJ  CL1  C8   C7   119.96  3.000
 6XJ  C9   C8   C7   119.58  3.000
 6XJ  CL   C9   C10  119.30  3.000
 6XJ  C10  C9   C8   120.16  3.000
 6XJ  CL   C9   C8   120.54  3.000
 6XJ  H5   C10  C5   119.96  3.000
 6XJ  H5   C10  C9   119.28  3.000
 6XJ  C5   C10  C9   120.76  3.000
 6XJ  H7   C12  H6   106.37  3.000
 6XJ  H7   C12  N2   109.98  3.000
 6XJ  H6   C12  N2   109.35  3.000
 6XJ  H7   C12  C11  108.62  3.000
 6XJ  H6   C12  C11  109.76  3.000
 6XJ  N2   C12  C11  112.57  3.000
 6XJ  N2   C13  C18  120.30  3.000
 6XJ  C18  C13  C14  120.23  3.000
 6XJ  N2   C13  C14  119.46  3.000
 6XJ  H8   C14  C15  119.44  3.000
 6XJ  H8   C14  C13  120.16  3.000
 6XJ  C15  C14  C13  120.39  3.000
 6XJ  H9   C15  C16  120.51  3.000
 6XJ  H9   C15  C14  119.62  3.000
 6XJ  C16  C15  C14  119.85  3.000
 6XJ  H10  C16  C17  120.09  3.000
 6XJ  H10  C16  C15  120.33  3.000
 6XJ  C17  C16  C15  119.58  3.000
 6XJ  H12  C19  H11  106.79  3.000
 6XJ  H12  C19  C18  108.60  3.000
 6XJ  H11  C19  C18  109.78  3.000
 6XJ  H12  C19  C20  109.71  3.000
 6XJ  H11  C19  C20  109.37  3.000
 6XJ  C18  C19  C20  112.42  3.000
 6XJ  H14  C20  H13  107.31  3.000
 6XJ  H14  C20  C21  107.78  3.000
 6XJ  H13  C20  C21  109.79  3.000
 6XJ  H14  C20  C19  110.52  3.000
 6XJ  H13  C20  C19  109.10  3.000
 6XJ  C21  C20  C19  112.22  3.000
 6XJ  H15  C21  N3   108.27  3.000
 6XJ  H15  C21  C22  108.31  3.000
 6XJ  N3   C21  C22  110.55  3.000
 6XJ  H15  C21  C20  108.46  3.000
 6XJ  N3   C21  C20  109.97  3.000
 6XJ  C22  C21  C20  111.19  3.000
 6XJ  N2   C22  O2   121.77  3.000
 6XJ  O2   C22  C21  121.90  3.000
 6XJ  N2   C22  C21  116.32  3.000
 6XJ  H17  C24  H16  107.59  3.000
 6XJ  H17  C24  C23  111.78  3.000
 6XJ  H16  C24  C23  108.06  3.000
 6XJ  H17  C24  C25  109.34  3.000
 6XJ  H16  C24  C25  109.81  3.000
 6XJ  C23  C24  C25  110.21  3.000
 6XJ  C26  C27  C28  120.36  3.000
 6XJ  C26  C27  C32  121.47  3.000
 6XJ  C28  C27  C32  118.16  3.000
 6XJ  C29  C30  BR   119.49  3.000
 6XJ  BR   C30  C31  119.51  3.000
 6XJ  C29  C30  C31  121.01  3.000
 6XJ  H18  C31  C32  119.88  3.000
 6XJ  H18  C31  C30  121.08  3.000
 6XJ  C32  C31  C30  119.04  3.000
 6XJ  H19  C32  C31  118.89  3.000
 6XJ  H19  C32  C27  119.73  3.000
 6XJ  C31  C32  C27  121.38  3.000
 6XJ  H20  C29  C28  119.94  3.000
 6XJ  H20  C29  C30  121.17  3.000
 6XJ  C28  C29  C30  118.88  3.000
 6XJ  H21  C28  C29  118.91  3.000
 6XJ  H21  C28  C27  119.56  3.000
 6XJ  C29  C28  C27  121.52  3.000
 6XJ  H23  C26  H22  106.64  3.000
 6XJ  H23  C26  C25  109.00  3.000
 6XJ  H22  C26  C25  108.76  3.000
 6XJ  H23  C26  C27  110.11  3.000
 6XJ  H22  C26  C27  109.56  3.000
 6XJ  C25  C26  C27  112.58  3.000
 6XJ  H24  C25  N4   107.61  3.000
 6XJ  H24  C25  C26  107.81  3.000
 6XJ  N4   C25  C26  109.72  3.000
 6XJ  H24  C25  C24  107.51  3.000
 6XJ  C26  C25  C24  109.60  3.000
 6XJ  N4   C25  C24  114.36  3.000
 6XJ  H26  N4   H25  106.46  3.000
 6XJ  H26  N4   C25  109.82  3.000
 6XJ  H25  N4   C25  110.93  3.000
 6XJ  H28  N3   C23  118.79  3.000
 6XJ  H28  N3   C21  118.38  3.000
 6XJ  C23  N3   C21  121.62  3.000
 6XJ  C17  C18  C19  121.48  3.000
 6XJ  C19  C18  C13  120.02  3.000
 6XJ  C17  C18  C13  118.49  3.000
 6XJ  H29  C17  C18  118.81  3.000
 6XJ  H29  C17  C16  119.78  3.000
 6XJ  C18  C17  C16  121.40  3.000
 6XJ  C22  N2   C13  122.93  3.000
 6XJ  C22  N2   C12  118.04  3.000
 6XJ  C13  N2   C12  118.93  3.000
 6XJ  H30  N1   C11  118.02  3.000
 6XJ  H30  N1   C3   116.79  3.000
 6XJ  C11  N1   C3   124.38  3.000
 6XJ  H31  N    C    118.31  3.000
 6XJ  H31  N    C1   119.23  3.000
 6XJ  C    N    C1   122.46  3.000
 6XJ  H34  C    H33  108.33  3.000
 6XJ  H34  C    H32  108.41  3.000
 6XJ  H33  C    H32  108.24  3.000
 6XJ  H34  C    N    108.53  3.000
 6XJ  H33  C    N    111.71  3.000
 6XJ  H32  C    N    111.53  3.000
 6XJ  H36  C4   H35  107.05  3.000
 6XJ  H36  C4   C5   110.36  3.000
 6XJ  H35  C4   C5   110.40  3.000
 6XJ  H36  C4   C3   109.23  3.000
 6XJ  H35  C4   C3   108.56  3.000
 6XJ  C5   C4   C3   111.14  3.000
 6XJ  C6   C5   C4   121.50  3.000
 6XJ  C6   C5   C10  118.59  3.000
 6XJ  C4   C5   C10  119.78  3.000
 6XJ  H37  C6   C5   120.10  3.000
 6XJ  H37  C6   C7   118.92  3.000
 6XJ  C5   C6   C7   120.98  3.000
 6XJ  N1   C11  O1   124.42  3.000
 6XJ  N1   C11  C12  112.86  3.000
 6XJ  O1   C11  C12  122.70  3.000
 6XJ  N3   C23  O3   121.99  3.000
 6XJ  N3   C23  C24  115.89  3.000
 6XJ  O3   C23  C24  122.09  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
 6XJ  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 6XJ  CONST_02  C10  C5   C6   C7      0.00   0.0  0
 6XJ  CONST_03  C5   C10  C9   C8      0.00   0.0  0
 6XJ  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 6XJ  CONST_05  C6   C5   C10  C9      0.00   0.0  0
 6XJ  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 6XJ  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 6XJ  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 6XJ  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 6XJ  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 6XJ  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 6XJ  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 6XJ  CONST_13  C30  C29  C28  C27     0.00   0.0  0
 6XJ  CONST_14  C30  C31  C32  C27     0.00   0.0  0
 6XJ  CONST_15  C28  C29  C30  C31     0.00   0.0  0
 6XJ  CONST_16  C28  C27  C32  C31     0.00   0.0  0
 6XJ  CONST_17  C29  C28  C27  C32     0.00   0.0  0
 6XJ  CONST_18  C29  C30  C31  C32     0.00   0.0  0
 6XJ  CONST_19  C21  C22  N2   C13     0.00   0.0  0
 6XJ  CONST_20  CL   C9   C8   C7    180.00   0.0  0
 6XJ  CONST_21  C4   C5   C6   C7    180.00   0.0  0
 6XJ  CONST_22  C4   C5   C10  C9    180.00   0.0  0
 6XJ  CONST_23  CL1  C8   C9   C10   180.00   0.0  0
 6XJ  CONST_24  C26  C27  C32  C31   180.00   0.0  0
 6XJ  CONST_25  BR   C30  C31  C32   180.00   0.0  0
 6XJ  CONST_26  C28  C29  C30  BR    180.00   0.0  0
 6XJ  CONST_27  C26  C27  C28  C29   180.00   0.0  0
 6XJ  CONST_28  CL   C9   C10  C5    180.00   0.0  0
 6XJ  CONST_29  C6   C7   C8   CL1   180.00   0.0  0
 6XJ  CONST_30  C21  C22  N2   C12   180.00   0.0  0
 6XJ  CONST_31  O2   C22  N2   C13   180.00   0.0  0
 6XJ  CONST_32  H5   C10  C9   C8    180.00   0.0  0
 6XJ  CONST_33  H37  C6   C7   C8    180.00   0.0  0
 6XJ  CONST_34  H4   C7   C8   C9    180.00   0.0  0
 6XJ  CONST_35  H9   C15  C14  C13   180.00   0.0  0
 6XJ  CONST_36  H29  C17  C18  C13   180.00   0.0  0
 6XJ  CONST_37  H10  C16  C15  C14   180.00   0.0  0
 6XJ  CONST_38  H8   C14  C15  C16   180.00   0.0  0
 6XJ  CONST_39  H20  C29  C28  C27   180.00   0.0  0
 6XJ  CONST_40  H18  C31  C32  C27   180.00   0.0  0
 6XJ  CONST_41  H21  C28  C29  C30   180.00   0.0  0
 6XJ  CONST_42  H19  C32  C31  C30   180.00   0.0  0
 6XJ  CONST_43  O2   C22  N2   C12     0.00   0.0  0
 6XJ  CONST_44  O3   C23  N3   C21     0.00   0.0  0
 6XJ  CONST_45  C24  C23  N3   C21   180.00   0.0  0
 6XJ  CONST_46  C    N    C1   C2    180.00   0.0  0
 6XJ  CONST_47  O1   C11  N1   C3      0.00   0.0  0
 6XJ  CONST_48  C12  C11  N1   C3    180.00   0.0  0
 6XJ  CONST_49  C    N    C1   O       0.00   0.0  0
 6XJ  CONST_50  H31  N    C1   C2      0.00   0.0  0
 6XJ  CONST_51  H30  N1   C11  C12     0.00   0.0  0
 6XJ  CONST_52  H28  N3   C23  C24     0.00   0.0  0
 6XJ  Var_01    C20  C19  C18  C13   -71.18  30.0  1
 6XJ  Var_02    C22  N2   C13  C14  -131.66  30.0  1
 6XJ  Var_03    C18  C19  C20  C21    39.92  30.0  1
 6XJ  Var_04    C10  C5   C4   C3     83.96  30.0  2
 6XJ  Var_05    C13  N2   C12  C11    92.73  30.0  3
 6XJ  Var_06    C25  C26  C27  C32    91.74  30.0  2
 6XJ  Var_07    O1   C11  C12  N2     19.01  30.0  2
 6XJ  Var_08    O    C1   C2   C3    -49.78  30.0  2
 6XJ  Var_09    O3   C23  C24  C25    75.26  30.0  2
 6XJ  Var_10    H32  C    N    C1    -57.60  30.0  3

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
 6XJ  chir_01  C3   C2  C4   N1   negativ
 6XJ  chir_02  C21  N3  C22  C20  positiv
 6XJ  chir_03  C25  N4  C24  C26  positiv

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
 6XJ  plan-1  C7   0.020
 6XJ  plan-1  C8   0.020
 6XJ  plan-1  C9   0.020
 6XJ  plan-1  C10  0.020
 6XJ  plan-1  C4   0.020
 6XJ  plan-1  C5   0.020
 6XJ  plan-1  CL1  0.020
 6XJ  plan-1  C6   0.020
 6XJ  plan-1  H4   0.020
 6XJ  plan-1  H5   0.020
 6XJ  plan-1  H37  0.020
 6XJ  plan-1  CL   0.020
 6XJ  plan-2  C27  0.020
 6XJ  plan-2  C30  0.020
 6XJ  plan-2  C31  0.020
 6XJ  plan-2  C32  0.020
 6XJ  plan-2  BR   0.020
 6XJ  plan-2  C29  0.020
 6XJ  plan-2  C28  0.020
 6XJ  plan-2  C26  0.020
 6XJ  plan-2  H18  0.020
 6XJ  plan-2  H19  0.020
 6XJ  plan-2  H20  0.020
 6XJ  plan-2  H21  0.020
 6XJ  plan-3  C13  0.020
 6XJ  plan-3  C14  0.020
 6XJ  plan-3  C15  0.020
 6XJ  plan-3  C16  0.020
 6XJ  plan-3  C19  0.020
 6XJ  plan-3  C18  0.020
 6XJ  plan-3  C17  0.020
 6XJ  plan-3  N2   0.020
 6XJ  plan-3  H8   0.020
 6XJ  plan-3  H9   0.020
 6XJ  plan-3  H10  0.020
 6XJ  plan-3  H29  0.020
 6XJ  plan-4  C1   0.020
 6XJ  plan-4  C2   0.020
 6XJ  plan-4  O    0.020
 6XJ  plan-4  N    0.020
 6XJ  plan-4  C    0.020
 6XJ  plan-4  H31  0.020
 6XJ  plan-5  C12  0.020
 6XJ  plan-5  C13  0.020
 6XJ  plan-5  C21  0.020
 6XJ  plan-5  C22  0.020
 6XJ  plan-5  O2   0.020
 6XJ  plan-5  N2   0.020
 6XJ  plan-6  C3   0.020
 6XJ  plan-6  C12  0.020
 6XJ  plan-6  O1   0.020
 6XJ  plan-6  N1   0.020
 6XJ  plan-6  H30  0.020
 6XJ  plan-6  C11  0.020
 6XJ  plan-7  C21  0.020
 6XJ  plan-7  C24  0.020
 6XJ  plan-7  O3   0.020
 6XJ  plan-7  N3   0.020
 6XJ  plan-7  H28  0.020
 6XJ  plan-7  C23  0.020

