# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 00:01:27 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6
#
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
 XR1  XR1  6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one  ligand  67  39  .  2021-08-24  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XR1
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
 XR1  C26  C   CH3   0  -0.666    0.8148   4.4962  -1.3003
 XR1  C25  C   CH2   0  -0.319    1.0250   3.8643   0.0637
 XR1  N21  N   NR6   0  -0.589    1.3408   2.4358  -0.0274
 XR1  C22  C   CR6   0   0.563    2.6809   2.0644  -0.0898
 XR1  O27  O   O     0  -0.460    3.5574   2.9133  -0.0682
 XR1  C33  C   CR6   0  -0.103    4.9793  -0.5290   0.7977
 XR1  C32  C   CR16  0  -0.257    6.3057  -0.9257   0.7347
 XR1  C31  C   CR6   0   0.133    7.0925  -0.5681  -0.3569
 XR1  C37  C   CR5   0  -0.280    8.4916  -0.9744  -0.4431
 XR1  C36  C   CR15  0  -0.035    9.5153  -0.3638  -1.1109
 XR1  N35  N   N     0  -0.351   10.7323  -0.9651  -1.0201
 XR1  S38  S   S2    0   0.230    9.1086  -2.3851   0.3342
 XR1  C34  C   CR15  0  -0.209   10.6660  -2.0326  -0.2917
 XR1  C30  C   CR16  0  -0.296    6.5175   0.2003  -1.3717
 XR1  C29  C   CR16  0  -0.276    5.1974   0.5961  -1.2856
 XR1  C28  C   CR6   0   0.169    4.3894   0.2343  -0.2072
 XR1  C23  C   CR6   0  -0.205    2.9711   0.6358  -0.1699
 XR1  C24  C   CR16  0  -0.161    1.9675  -0.2669  -0.2166
 XR1  C19  C   CR66  0  -0.103    0.6170   0.1577  -0.1871
 XR1  C20  C   CR16  0  -0.031   -0.4884  -0.6889  -0.2427
 XR1  N15  N   N     0  -0.459   -1.7298  -0.2635  -0.2172
 XR1  C18  C   CR66  0   0.566    0.3199   1.5304  -0.0973
 XR1  N17  N   N     0  -0.505   -0.9227   1.9737  -0.0752
 XR1  C16  C   CR6   0   0.600   -1.8965   1.0651  -0.1330
 XR1  N14  N   NH1   0  -0.749   -3.1488   1.5635  -0.0932
 XR1  C8   C   CR6   0   0.317   -4.3729   0.8777  -0.1110
 XR1  C13  C   CR16  0  -0.310   -5.4217   1.3906   0.6526
 XR1  C12  C   CR16  0  -0.320   -6.6707   0.8025   0.6386
 XR1  C11  C   CR6   0   0.354   -6.9277  -0.3442  -0.1262
 XR1  C10  C   CR16  0  -0.357   -5.8668  -0.8516  -0.8836
 XR1  C9   C   CR16  0  -0.270   -4.6186  -0.2446  -0.8922
 XR1  N3   N   NT    0  -0.515   -8.2044  -0.9065  -0.1436
 XR1  C2   C   CH2   0  -0.315   -8.4573  -1.9797  -1.0828
 XR1  C4   C   CH2   0  -0.306   -8.8355  -1.1598   1.1444
 XR1  C5   C   CH2   0  -0.283  -10.3200  -1.4149   0.9749
 XR1  N6   N   NT    0  -0.412  -10.5515  -2.5145   0.0626
 XR1  C7   C   CH3   0  -0.518  -11.9581  -2.8182  -0.0647
 XR1  C1   C   CH2   0  -0.277   -9.9489  -2.2234  -1.2200
 XR1  H1   H   HCH3  0   0.234    1.7048   4.4088  -1.9228
 XR1  H2   H   HCH3  0   0.235   -0.0217   4.0365  -1.8260
 XR1  H3   H   HCH3  0   0.240    0.5922   5.5565  -1.1807
 XR1  H4   H   HCH2  0   0.266    1.8412   4.3491   0.5911
 XR1  H5   H   HCH2  0   0.265    0.1319   3.9654   0.6742
 XR1  H6   H   HCR6  0   0.279    6.7250  -1.4975   1.5528
 XR1  H7   H   HCR5  0   0.279    9.4146   0.5531  -1.6746
 XR1  H8   H   HCR5  0   0.309   11.5071  -2.6765  -0.0756
 XR1  H9   H   HCR6  0   0.266    7.0965   0.4771  -2.2427
 XR1  H10  H   HCR6  0   0.266    4.7675   1.1768  -2.0909
 XR1  H11  H   HCR6  0   0.281    2.1791  -1.3274  -0.2891
 XR1  H12  H   HCR6  0   0.282   -0.3370  -1.7622  -0.3069
 XR1  H13  H   HNH1  0   0.408   -3.1959   2.5579   0.0710
 XR1  H14  H   HCR6  0   0.266   -5.2623   2.2740   1.2596
 XR1  H15  H   HCR6  0   0.263   -7.4580   1.2579   1.2245
 XR1  H16  H   HCR6  0   0.268   -5.9949  -1.7361  -1.4917
 XR1  H17  H   HCR6  0   0.264   -3.8395  -0.6673  -1.5083
 XR1  H18  H   HCH2  0   0.251   -8.0687  -1.7044  -2.0641
 XR1  H19  H   HCH2  0   0.211   -7.9591  -2.9140  -0.7808
 XR1  H20  H   HCH2  0   0.215   -8.3704  -2.0246   1.6407
 XR1  H21  H   HCH2  0   0.253   -8.7086  -0.3033   1.8034
 XR1  H22  H   HCH2  0   0.240  -10.7451  -1.6615   1.9508
 XR1  H23  H   HCH2  0   0.193  -10.8109  -0.4870   0.6315
 XR1  H25  H   HCH3  0   0.192  -12.5479  -1.9803  -0.4687
 XR1  H26  H   HCH3  0   0.233  -12.0971  -3.6726  -0.7290
 XR1  H27  H   HCH3  0   0.234  -12.3747  -3.0787   0.9094
 XR1  H28  H   HCH2  0   0.193  -10.4152  -1.3449  -1.7004
 XR1  H29  H   HCH2  0   0.240  -10.1003  -3.0726  -1.8904
 XR1  CL1  CL  CL    0  -0.118    4.0680  -0.9855   2.1985

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
 XR1  C7   N6   single    1.445  0.020  1.445
 XR1  N6   C5   single    1.447  0.020  1.447
 XR1  N6   C1   single    1.447  0.020  1.447
 XR1  C5   C4   single    1.516  0.020  1.516
 XR1  C1   C2   single    1.518  0.020  1.518
 XR1  C4   N3   single    1.457  0.020  1.457
 XR1  C2   N3   single    1.448  0.020  1.448
 XR1  N3   C11  single    1.395  0.020  1.395
 XR1  C11  C12  aromatic  1.402  0.020  1.402
 XR1  C11  C10  aromatic  1.399  0.020  1.399
 XR1  C12  C13  aromatic  1.381  0.020  1.381
 XR1  C10  C9   aromatic  1.388  0.020  1.388
 XR1  C26  C25  single    1.518  0.020  1.518
 XR1  C13  C8   aromatic  1.395  0.020  1.395
 XR1  C25  N21  single    1.466  0.020  1.466
 XR1  C9   C8   aromatic  1.389  0.020  1.389
 XR1  C8   N14  single    1.403  0.020  1.403
 XR1  O27  C22  double    1.220  0.020  1.220
 XR1  N21  C22  single    1.392  0.020  1.392
 XR1  N21  C18  single    1.366  0.020  1.366
 XR1  C22  C23  single    1.460  0.020  1.460
 XR1  N17  C18  aromatic  1.320  0.020  1.320
 XR1  N17  C16  aromatic  1.333  0.020  1.333
 XR1  N14  C16  single    1.348  0.020  1.348
 XR1  C18  C19  aromatic  1.407  0.020  1.407
 XR1  C16  N15  aromatic  1.342  0.020  1.342
 XR1  CL1  C33  single    1.732  0.020  1.732
 XR1  C23  C28  single    1.474  0.020  1.474
 XR1  C23  C24  double    1.351  0.020  1.351
 XR1  C28  C33  aromatic  1.393  0.020  1.393
 XR1  C28  C29  aromatic  1.395  0.020  1.395
 XR1  C19  C24  single    1.416  0.020  1.416
 XR1  C19  C20  aromatic  1.393  0.020  1.393
 XR1  C33  C32  aromatic  1.386  0.020  1.386
 XR1  N15  C20  aromatic  1.313  0.020  1.313
 XR1  C29  C30  aromatic  1.381  0.020  1.381
 XR1  C32  C31  aromatic  1.392  0.020  1.392
 XR1  C36  N35  aromatic  1.360  0.020  1.360
 XR1  C36  C37  aromatic  1.366  0.020  1.366
 XR1  C30  C31  aromatic  1.397  0.020  1.397
 XR1  C31  C37  single    1.459  0.020  1.459
 XR1  N35  C34  aromatic  1.294  0.020  1.294
 XR1  C37  S38  aromatic  1.725  0.020  1.725
 XR1  C34  S38  aromatic  1.715  0.020  1.715
 XR1  C26  H1   single    0.970  0.020  1.090
 XR1  C26  H2   single    0.970  0.020  1.090
 XR1  C26  H3   single    0.970  0.020  1.090
 XR1  C25  H4   single    0.970  0.020  1.090
 XR1  C25  H5   single    0.970  0.020  1.090
 XR1  C32  H6   single    0.930  0.020  1.080
 XR1  C36  H7   single    0.930  0.020  1.080
 XR1  C34  H8   single    0.930  0.020  1.080
 XR1  C30  H9   single    0.930  0.020  1.080
 XR1  C29  H10  single    0.930  0.020  1.080
 XR1  C24  H11  single    0.930  0.020  1.080
 XR1  C20  H12  single    0.930  0.020  1.080
 XR1  N14  H13  single    0.860  0.020  1.020
 XR1  C13  H14  single    0.930  0.020  1.080
 XR1  C12  H15  single    0.930  0.020  1.080
 XR1  C10  H16  single    0.930  0.020  1.080
 XR1  C9   H17  single    0.930  0.020  1.080
 XR1  C2   H18  single    0.970  0.020  1.090
 XR1  C2   H19  single    0.970  0.020  1.090
 XR1  C4   H20  single    0.970  0.020  1.090
 XR1  C4   H21  single    0.970  0.020  1.090
 XR1  C5   H22  single    0.970  0.020  1.090
 XR1  C5   H23  single    0.970  0.020  1.090
 XR1  C7   H25  single    0.970  0.020  1.090
 XR1  C7   H26  single    0.970  0.020  1.090
 XR1  C7   H27  single    0.970  0.020  1.090
 XR1  C1   H28  single    0.970  0.020  1.090
 XR1  C1   H29  single    0.970  0.020  1.090

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
 XR1  H3   C26  H2   107.85  3.000
 XR1  H3   C26  H1   107.91  3.000
 XR1  H2   C26  H1   108.52  3.000
 XR1  H3   C26  C25  109.55  3.000
 XR1  H2   C26  C25  111.36  3.000
 XR1  H1   C26  C25  111.53  3.000
 XR1  H5   C25  H4   107.66  3.000
 XR1  H5   C25  N21  107.62  3.000
 XR1  H4   C25  N21  107.66  3.000
 XR1  H5   C25  C26  110.63  3.000
 XR1  H4   C25  C26  110.77  3.000
 XR1  N21  C25  C26  112.31  3.000
 XR1  C18  N21  C22  122.70  3.000
 XR1  C18  N21  C25  119.21  3.000
 XR1  C22  N21  C25  118.05  3.000
 XR1  C23  C22  O27  122.60  3.000
 XR1  C23  C22  N21  117.06  3.000
 XR1  O27  C22  N21  120.34  3.000
 XR1  C28  C33  C32  121.96  3.000
 XR1  C32  C33  CL1  117.69  3.000
 XR1  C28  C33  CL1  120.33  3.000
 XR1  H6   C32  C31  120.61  3.000
 XR1  H6   C32  C33  119.18  3.000
 XR1  C31  C32  C33  120.19  3.000
 XR1  C30  C31  C37  120.33  3.000
 XR1  C37  C31  C32  121.10  3.000
 XR1  C30  C31  C32  118.57  3.000
 XR1  S38  C37  C36  108.53  3.000
 XR1  S38  C37  C31  122.95  3.000
 XR1  C36  C37  C31  128.52  3.000
 XR1  H7   C36  N35  119.54  3.000
 XR1  H7   C36  C37  124.34  3.000
 XR1  N35  C36  C37  116.11  3.000
 XR1  C34  N35  C36  110.88  3.000
 XR1  C34  S38  C37   89.56  3.000
 XR1  H8   C34  S38  120.74  3.000
 XR1  H8   C34  N35  124.33  3.000
 XR1  S38  C34  N35  114.93  3.000
 XR1  H9   C30  C29  119.24  3.000
 XR1  H9   C30  C31  120.35  3.000
 XR1  C29  C30  C31  120.40  3.000
 XR1  H10  C29  C28  118.97  3.000
 XR1  H10  C29  C30  119.16  3.000
 XR1  C28  C29  C30  121.84  3.000
 XR1  C23  C28  C29  120.40  3.000
 XR1  C29  C28  C33  117.03  3.000
 XR1  C23  C28  C33  122.57  3.000
 XR1  C24  C23  C28  122.14  3.000
 XR1  C24  C23  C22  120.54  3.000
 XR1  C28  C23  C22  117.33  3.000
 XR1  H11  C24  C19  118.75  3.000
 XR1  H11  C24  C23  120.74  3.000
 XR1  C19  C24  C23  120.50  3.000
 XR1  C18  C19  C20  115.32  3.000
 XR1  C20  C19  C24  125.00  3.000
 XR1  C18  C19  C24  119.68  3.000
 XR1  H12  C20  N15  116.96  3.000
 XR1  H12  C20  C19  119.50  3.000
 XR1  N15  C20  C19  123.54  3.000
 XR1  C16  N15  C20  116.08  3.000
 XR1  N17  C18  C19  121.84  3.000
 XR1  C19  C18  N21  119.47  3.000
 XR1  N17  C18  N21  118.69  3.000
 XR1  C16  N17  C18  117.27  3.000
 XR1  N14  C16  N17  115.16  3.000
 XR1  N14  C16  N15  118.90  3.000
 XR1  N17  C16  N15  125.94  3.000
 XR1  H13  N14  C8   116.30  3.000
 XR1  H13  N14  C16  114.36  3.000
 XR1  C8   N14  C16  128.99  3.000
 XR1  C9   C8   C13  118.15  3.000
 XR1  C9   C8   N14  123.79  3.000
 XR1  C13  C8   N14  117.98  3.000
 XR1  H14  C13  C12  119.07  3.000
 XR1  H14  C13  C8   119.72  3.000
 XR1  C12  C13  C8   121.20  3.000
 XR1  H15  C12  C11  120.42  3.000
 XR1  H15  C12  C13  118.27  3.000
 XR1  C11  C12  C13  121.31  3.000
 XR1  N3   C11  C10  122.76  3.000
 XR1  C10  C11  C12  116.94  3.000
 XR1  N3   C11  C12  120.27  3.000
 XR1  H16  C10  C9   117.45  3.000
 XR1  H16  C10  C11  120.77  3.000
 XR1  C9   C10  C11  121.78  3.000
 XR1  H17  C9   C10  118.77  3.000
 XR1  H17  C9   C8   120.64  3.000
 XR1  C10  C9   C8   120.59  3.000
 XR1  C4   N3   C2   111.65  3.000
 XR1  C2   N3   C11  117.81  3.000
 XR1  C4   N3   C11  117.10  3.000
 XR1  H19  C2   H18  107.44  3.000
 XR1  H19  C2   C1   109.46  3.000
 XR1  H18  C2   C1   108.03  3.000
 XR1  H19  C2   N3   111.83  3.000
 XR1  H18  C2   N3   109.52  3.000
 XR1  C1   C2   N3   110.44  3.000
 XR1  H21  C4   H20  107.24  3.000
 XR1  H21  C4   C5   108.32  3.000
 XR1  H20  C4   C5   109.40  3.000
 XR1  H21  C4   N3   110.37  3.000
 XR1  H20  C4   N3   110.64  3.000
 XR1  C5   C4   N3   110.78  3.000
 XR1  H23  C5   H22  107.12  3.000
 XR1  H23  C5   N6   111.79  3.000
 XR1  H22  C5   N6   109.22  3.000
 XR1  H23  C5   C4   109.19  3.000
 XR1  H22  C5   C4   108.61  3.000
 XR1  N6   C5   C4   110.79  3.000
 XR1  C1   N6   C7   111.70  3.000
 XR1  C1   N6   C5   109.84  3.000
 XR1  C7   N6   C5   111.78  3.000
 XR1  H27  C7   H26  107.94  3.000
 XR1  H27  C7   H25  107.73  3.000
 XR1  H26  C7   H25  107.71  3.000
 XR1  H27  C7   N6   110.07  3.000
 XR1  H26  C7   N6   110.02  3.000
 XR1  H25  C7   N6   113.19  3.000
 XR1  H29  C1   H28  107.03  3.000
 XR1  H29  C1   N6   109.27  3.000
 XR1  H28  C1   N6   111.70  3.000
 XR1  H29  C1   C2   108.45  3.000
 XR1  H28  C1   C2   109.05  3.000
 XR1  N6   C1   C2   111.20  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
 XR1  CONST_01  C30  C29  C28  C33     0.00   0.0  0
 XR1  CONST_02  C30  C31  C32  C33     0.00   0.0  0
 XR1  CONST_03  C37  C31  C32  C33   180.00   0.0  0
 XR1  CONST_04  C29  C28  C33  C32     0.00   0.0  0
 XR1  CONST_05  C29  C30  C31  C32     0.00   0.0  0
 XR1  CONST_08  C28  C33  C32  C31     0.00   0.0  0
 XR1  CONST_09  C28  C29  C30  C31     0.00   0.0  0
 XR1  CONST_10  N35  C36  C37  C31   180.00   0.0  0
 XR1  CONST_11  C34  S38  C37  C31   180.00   0.0  0
 XR1  CONST_12  C34  N35  C36  C37     0.00   0.0  0
 XR1  CONST_13  C29  C30  C31  C37   180.00   0.0  0
 XR1  CONST_14  N35  C34  S38  C37     0.00   0.0  0
 XR1  CONST_15  S38  C34  N35  C36     0.00   0.0  0
 XR1  CONST_17  C34  S38  C37  C36     0.00   0.0  0
 XR1  CONST_18  S38  C37  C36  N35     0.00   0.0  0
 XR1  CONST_20  C16  N17  C18  C19     0.00   0.0  0
 XR1  CONST_21  C16  N15  C20  C19     0.00   0.0  0
 XR1  CONST_22  N17  C18  C19  C20     0.00   0.0  0
 XR1  CONST_23  N17  C16  N15  C20     0.00   0.0  0
 XR1  CONST_24  C18  N17  C16  N15     0.00   0.0  0
 XR1  CONST_25  C18  C19  C20  N15     0.00   0.0  0
 XR1  CONST_26  C11  C12  C13  C8      0.00   0.0  0
 XR1  CONST_27  C11  C10  C9   C8      0.00   0.0  0
 XR1  CONST_28  C10  C11  C12  C13     0.00   0.0  0
 XR1  CONST_29  C10  C9   C8   C13     0.00   0.0  0
 XR1  CONST_30  C9   C10  C11  C12     0.00   0.0  0
 XR1  CONST_31  C9   C8   C13  C12     0.00   0.0  0
 XR1  CONST_32  C23  C28  C33  C32   180.00   0.0  0
 XR1  CONST_33  C23  C28  C29  C30   180.00   0.0  0
 XR1  CONST_34  N3   C11  C12  C13   180.00   0.0  0
 XR1  CONST_35  N3   C11  C10  C9    180.00   0.0  0
 XR1  CONST_36  C18  N21  C22  C23     0.00   0.0  0
 XR1  CONST_37  C23  C28  C33  CL1     0.00   0.0  0
 XR1  CONST_38  C29  C28  C33  CL1   180.00   0.0  0
 XR1  CONST_39  C31  C32  C33  CL1   180.00   0.0  0
 XR1  CONST_40  N14  C16  N15  C20   180.00   0.0  0
 XR1  CONST_41  N14  C16  N17  C18   180.00   0.0  0
 XR1  CONST_42  C12  C13  C8   N14   180.00   0.0  0
 XR1  CONST_43  C10  C9   C8   N14   180.00   0.0  0
 XR1  CONST_44  C23  C22  N21  C25   180.00   0.0  0
 XR1  CONST_45  C18  N21  C22  O27   180.00   0.0  0
 XR1  CONST_46  H10  C29  C28  C33   180.00   0.0  0
 XR1  CONST_47  H9   C30  C31  C32   180.00   0.0  0
 XR1  CONST_48  H7   C36  C37  C31     0.00   0.0  0
 XR1  CONST_49  H6   C32  C31  C37     0.00   0.0  0
 XR1  CONST_50  H8   C34  S38  C37   180.00   0.0  0
 XR1  CONST_51  H12  C20  C19  C24     0.00   0.0  0
 XR1  CONST_52  H15  C12  C13  C8    180.00   0.0  0
 XR1  CONST_53  H16  C10  C9   C8    180.00   0.0  0
 XR1  CONST_54  H17  C9   C8   C13   180.00   0.0  0
 XR1  CONST_55  H14  C13  C12  C11   180.00   0.0  0
 XR1  CONST_56  O27  C22  N21  C25     0.00   0.0  0
 XR1  Var_01    C33  C28  C23  C22   116.47  30.0  2
 XR1  Var_02    C4   N3   C11  C12   -50.37  30.0  2
 XR1  Var_03    C5   C4   N3   C11   164.97  30.0  1
 XR1  Var_04    C1   C2   N3   C11  -165.49  30.0  1
 XR1  Var_05    N6   C5   C4   N3     56.54  30.0  1
 XR1  Var_06    N6   C1   C2   N3    -56.72  30.0  1
 XR1  Var_07    C5   N6   C1   C2     58.45  30.0  1
 XR1  Var_08    C1   N6   C5   C4    -58.22  30.0  1
 XR1  Var_09    C8   N14  C16  N15     0.88  30.0  1
 XR1  Var_10    C13  C8   N14  C16   143.96  30.0  3
 XR1  Var_11    C22  N21  C25  C26    91.79  30.0  3
 XR1  Var_12    H25  C7   N6   C5     61.50  30.0  3
 XR1  Var_13    H1   C26  C25  N21   -60.10  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
 XR1  plan-1  C31  0.020
 XR1  plan-1  C37  0.020
 XR1  plan-1  C36  0.020
 XR1  plan-1  N35  0.020
 XR1  plan-1  S38  0.020
 XR1  plan-1  C34  0.020
 XR1  plan-1  H7   0.020
 XR1  plan-1  H8   0.020
 XR1  plan-2  C33  0.020
 XR1  plan-2  C32  0.020
 XR1  plan-2  C31  0.020
 XR1  plan-2  C37  0.020
 XR1  plan-2  C30  0.020
 XR1  plan-2  C29  0.020
 XR1  plan-2  C28  0.020
 XR1  plan-2  C23  0.020
 XR1  plan-2  H6   0.020
 XR1  plan-2  H9   0.020
 XR1  plan-2  H10  0.020
 XR1  plan-2  CL1  0.020
 XR1  plan-3  N14  0.020
 XR1  plan-3  C8   0.020
 XR1  plan-3  C13  0.020
 XR1  plan-3  C12  0.020
 XR1  plan-3  C11  0.020
 XR1  plan-3  C10  0.020
 XR1  plan-3  C9   0.020
 XR1  plan-3  N3   0.020
 XR1  plan-3  H14  0.020
 XR1  plan-3  H15  0.020
 XR1  plan-3  H16  0.020
 XR1  plan-3  H17  0.020
 XR1  plan-4  C25  0.020
 XR1  plan-4  N21  0.020
 XR1  plan-4  C22  0.020
 XR1  plan-4  O27  0.020
 XR1  plan-4  C28  0.020
 XR1  plan-4  C23  0.020
 XR1  plan-4  C24  0.020
 XR1  plan-4  C19  0.020
 XR1  plan-4  C20  0.020
 XR1  plan-4  N15  0.020
 XR1  plan-4  C18  0.020
 XR1  plan-4  N17  0.020
 XR1  plan-4  C16  0.020
 XR1  plan-4  N14  0.020
 XR1  plan-4  H11  0.020
 XR1  plan-4  H12  0.020

