# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 01:31:06 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O
#
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
 0MR  0MR  N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide  ligand  66  41  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0MR
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
 0MR  C1   C   CR16   0  -0.272  -2.4712   2.6428   0.3591
 0MR  C2   C   CR16   0  -0.236  -2.1219   2.9202  -0.9530
 0MR  C3   C   CR16   0  -0.143   5.6758   4.6159   3.0953
 0MR  C4   C   CR16   0  -0.319   6.8449   4.5210   2.3585
 0MR  C5   C   CR16   0  -0.267  -3.4807   1.7252   0.6061
 0MR  C6   C   CR16   0  -0.381  -2.7668   2.2921  -2.0102
 0MR  C7   C   CR16   0  -0.293   4.6105   3.7866   2.7760
 0MR  C8   C   CR16   0  -0.471   1.9225  -0.1149   0.1369
 0MR  C9   C   CR16   0  -0.267   2.8409  -1.4221  -2.1007
 0MR  C10  C   CR16   0  -0.051   6.9045   3.5945   1.3246
 0MR  C11  C   CR6    0  -0.106  -4.1460   1.0878  -0.4352
 0MR  C12  C   CR5    0  -0.336  -5.0672  -0.9894   0.8042
 0MR  C13  C   CR6    0   0.479   1.1081  -1.0705  -0.4620
 0MR  C14  C   CR6    0   0.449   3.1951   0.2165  -0.3331
 0MR  C15  C   CR6    0   0.166   3.6426  -0.4557  -1.4940
 0MR  C16  C   CR6    0   0.381  -3.7809   1.3693  -1.7613
 0MR  C17  C   CR6    0  -0.126   1.6064  -1.7347  -1.5991
 0MR  C18  C   CR5    0   0.286  -5.1789   0.0940  -0.1167
 0MR  C19  C   CR6    0   0.132   4.7720   2.8961   1.7251
 0MR  C20  C   CR5    0   0.450  -6.2977  -1.5654   0.7779
 0MR  C22  C   C      0   0.551   3.6464   1.9793   1.3455
 0MR  C23  C   CH2    0  -0.328  -0.3839  -1.0840   1.4542
 0MR  C24  C   CH2    0  -0.316  -1.2968  -1.0564  -0.7662
 0MR  C25  C   CH2    0  -0.305  -1.5813  -1.8785   1.9458
 0MR  C26  C   CH2    0  -0.311  -2.5088  -1.8324  -0.2895
 0MR  C27  C   CH3    0  -0.751  -6.8874  -2.7355   1.4632
 0MR  C28  C   CH3    0  -0.441  -4.0315   0.8648  -4.0669
 0MR  N29  N   N      0  -0.444   5.8912   2.8022   1.0167
 0MR  N30  N   N      0  -0.160  -6.3709   0.1347  -0.6366
 0MR  N31  N   NT     0  -0.508  -0.1340  -1.3885   0.0560
 0MR  N32  N   NT     0  -0.454  -2.7436  -1.5998   1.1236
 0MR  N33  N   NH1    0  -0.786   3.9627   1.1747   0.2939
 0MR  N34  N   N      1   0.351   4.9234  -0.2229  -2.1088
 0MR  O35  O   O     -1  -0.377   5.1742  -0.7834  -3.1499
 0MR  O36  O   O      0  -0.477  -4.1318  -1.4439   2.9016
 0MR  O37  O   O      0  -0.435   2.5892   1.9976   1.9435
 0MR  O38  O   O      0  -0.412   5.7147   0.5259  -1.5648
 0MR  O39  O   O      0  -0.335  -7.0611  -0.9038  -0.0900
 0MR  O40  O   O2     0  -0.459  -4.4274   0.6893  -2.7197
 0MR  CL4  CL  CL     0  -0.087   0.7288  -3.0392  -2.3149
 0MR  H1   H   HCR6   0   0.260  -1.9643   3.1301   1.1804
 0MR  H2   H   HCR6   0   0.267  -1.3343   3.6311  -1.1660
 0MR  H4   H   HCR6   0   0.284   7.6979   5.1488   2.5750
 0MR  H5   H   HCR6   0   0.263  -3.7661   1.5052   1.6277
 0MR  H6   H   HCR6   0   0.286  -2.4635   2.5267  -3.0209
 0MR  H7   H   HCR6   0   0.282   3.6830   3.8310   3.3284
 0MR  H8   H   HCR6   0   0.321   1.5508   0.4127   0.9974
 0MR  H9   H   HCR6   0   0.318   3.2105  -1.9565  -2.9629
 0MR  H10  H   HCR6   0   0.277   7.8022   3.4911   0.7272
 0MR  H11  H   HCH2   0   0.231  -0.5692  -0.0129   1.6186
 0MR  H12  H   HCH2   0   0.277   0.4828  -1.3715   2.0499
 0MR  H13  H   HCH2   0   0.268  -1.1169  -1.3010  -1.8103
 0MR  H14  H   HCH2   0   0.252  -1.4922   0.0215  -0.7093
 0MR  H15  H   HCH2   0   0.252  -1.3526  -2.9485   1.9108
 0MR  H16  H   HCH2   0   0.277  -1.7878  -1.6133   2.9790
 0MR  H17  H   HCH2   0   0.277  -3.3765  -1.5530  -0.8809
 0MR  H18  H   HCH2   0   0.262  -2.3362  -2.9019  -0.4503
 0MR  H19  H   HCH3   0   0.275  -7.8096  -2.4625   1.9766
 0MR  H20  H   HCH3   0   0.275  -7.1238  -3.5252   0.7490
 0MR  H21  H   HCH3   0   0.267  -6.1939  -3.1337   2.1983
 0MR  H22  H   HCH3   0   0.234  -4.1971   1.8887  -4.4106
 0MR  H23  H   HCH3   0   0.231  -2.9809   0.6048  -4.2199
 0MR  H24  H   HCH3   0   0.263  -4.6491   0.1929  -4.6568
 0MR  H25  H   HNH1   0   0.451   4.8972   1.3240  -0.0758
 0MR  C21  C   C      0   0.473  -3.9430  -1.3694   1.6944
 0MR  H3   H   HCR6   0   0.285   5.5922   5.3244   3.9082

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
 0MR  C10  C4   aromatic  1.390  0.020  1.390
 0MR  C10  N29  aromatic  1.323  0.020  1.323
 0MR  O35  N34  single    1.209  0.020  1.209
 0MR  O38  N34  double    1.218  0.020  1.218
 0MR  C4   C3   aromatic  1.385  0.020  1.385
 0MR  N34  C15  single    1.440  0.020  1.440
 0MR  N29  C19  aromatic  1.328  0.020  1.328
 0MR  C3   C7   aromatic  1.387  0.020  1.387
 0MR  C19  C7   aromatic  1.387  0.020  1.387
 0MR  C19  C22  single    1.501  0.020  1.501
 0MR  C15  C9   aromatic  1.395  0.020  1.395
 0MR  C15  C14  aromatic  1.414  0.020  1.414
 0MR  N33  C14  single    1.379  0.020  1.379
 0MR  N33  C22  single    1.361  0.020  1.361
 0MR  C9   C17  aromatic  1.369  0.020  1.369
 0MR  C14  C8   aromatic  1.396  0.020  1.396
 0MR  C22  O37  double    1.215  0.020  1.215
 0MR  C17  CL4  single    1.727  0.020  1.727
 0MR  C17  C13  aromatic  1.408  0.020  1.408
 0MR  C8   C13  aromatic  1.391  0.020  1.391
 0MR  C13  N31  single    1.383  0.020  1.383
 0MR  C23  N31  single    1.453  0.020  1.453
 0MR  C23  C25  single    1.519  0.020  1.519
 0MR  N31  C24  single    1.462  0.020  1.462
 0MR  C25  N32  single    1.451  0.020  1.451
 0MR  C24  C26  single    1.516  0.020  1.516
 0MR  N32  C26  single    1.451  0.020  1.451
 0MR  N32  C21  single    1.348  0.020  1.348
 0MR  C21  O36  double    1.224  0.020  1.224
 0MR  C21  C12  single    1.483  0.020  1.483
 0MR  C28  O40  single    1.415  0.020  1.415
 0MR  C6   C2   aromatic  1.388  0.020  1.388
 0MR  C6   C16  aromatic  1.394  0.020  1.394
 0MR  C2   C1   aromatic  1.386  0.020  1.386
 0MR  O40  C16  single    1.341  0.020  1.341
 0MR  C16  C11  aromatic  1.404  0.020  1.404
 0MR  C1   C5   aromatic  1.386  0.020  1.386
 0MR  C12  C18  aromatic  1.426  0.020  1.426
 0MR  C12  C20  aromatic  1.359  0.020  1.359
 0MR  C11  C5   aromatic  1.390  0.020  1.390
 0MR  C11  C18  single    1.468  0.020  1.468
 0MR  C18  N30  aromatic  1.301  0.020  1.301
 0MR  C20  C27  single    1.479  0.020  1.479
 0MR  C20  O39  aromatic  1.332  0.020  1.332
 0MR  N30  O39  aromatic  1.361  0.020  1.361
 0MR  C1   H1   single    0.930  0.020  1.080
 0MR  C2   H2   single    0.930  0.020  1.080
 0MR  C3   H3   single    0.930  0.020  1.080
 0MR  C4   H4   single    0.930  0.020  1.080
 0MR  C5   H5   single    0.930  0.020  1.080
 0MR  C6   H6   single    0.930  0.020  1.080
 0MR  C7   H7   single    0.930  0.020  1.080
 0MR  C8   H8   single    0.930  0.020  1.080
 0MR  C9   H9   single    0.930  0.020  1.080
 0MR  C10  H10  single    0.930  0.020  1.080
 0MR  C23  H11  single    0.970  0.020  1.090
 0MR  C23  H12  single    0.970  0.020  1.090
 0MR  C24  H13  single    0.970  0.020  1.090
 0MR  C24  H14  single    0.970  0.020  1.090
 0MR  C25  H15  single    0.970  0.020  1.090
 0MR  C25  H16  single    0.970  0.020  1.090
 0MR  C26  H17  single    0.970  0.020  1.090
 0MR  C26  H18  single    0.970  0.020  1.090
 0MR  C27  H19  single    0.970  0.020  1.090
 0MR  C27  H20  single    0.970  0.020  1.090
 0MR  C27  H21  single    0.970  0.020  1.090
 0MR  C28  H22  single    0.970  0.020  1.090
 0MR  C28  H23  single    0.970  0.020  1.090
 0MR  C28  H24  single    0.970  0.020  1.090
 0MR  N33  H25  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
 0MR  H1   C1   C5   120.29  3.000
 0MR  H1   C1   C2   120.72  3.000
 0MR  C5   C1   C2   118.99  3.000
 0MR  H2   C2   C6   119.04  3.000
 0MR  H2   C2   C1   120.08  3.000
 0MR  C6   C2   C1   120.88  3.000
 0MR  H3   C3   C7   120.35  3.000
 0MR  H3   C3   C4   120.65  3.000
 0MR  C7   C3   C4   118.99  3.000
 0MR  H4   C4   C10  120.16  3.000
 0MR  H4   C4   C3   121.31  3.000
 0MR  C10  C4   C3   118.53  3.000
 0MR  H5   C5   C11  119.16  3.000
 0MR  H5   C5   C1   119.62  3.000
 0MR  C11  C5   C1   121.22  3.000
 0MR  H6   C6   C16  120.98  3.000
 0MR  H6   C6   C2   118.91  3.000
 0MR  C16  C6   C2   120.10  3.000
 0MR  H7   C7   C19  120.91  3.000
 0MR  H7   C7   C3   121.13  3.000
 0MR  C19  C7   C3   117.96  3.000
 0MR  H8   C8   C14  117.89  3.000
 0MR  H8   C8   C13  118.62  3.000
 0MR  C14  C8   C13  123.48  3.000
 0MR  H9   C9   C17  119.23  3.000
 0MR  H9   C9   C15  119.58  3.000
 0MR  C17  C9   C15  121.16  3.000
 0MR  H10  C10  N29  116.71  3.000
 0MR  H10  C10  C4   120.63  3.000
 0MR  N29  C10  C4   122.67  3.000
 0MR  C18  C11  C16  121.57  3.000
 0MR  C18  C11  C5   118.97  3.000
 0MR  C16  C11  C5   119.41  3.000
 0MR  C21  C12  C20  126.10  3.000
 0MR  C20  C12  C18  103.80  3.000
 0MR  C21  C12  C18  129.90  3.000
 0MR  N31  C13  C17  120.79  3.000
 0MR  N31  C13  C8   121.50  3.000
 0MR  C17  C13  C8   117.68  3.000
 0MR  N33  C14  C15  121.84  3.000
 0MR  N33  C14  C8   121.29  3.000
 0MR  C15  C14  C8   116.87  3.000
 0MR  N34  C15  C14  123.73  3.000
 0MR  C14  C15  C9   120.30  3.000
 0MR  N34  C15  C9   115.96  3.000
 0MR  O40  C16  C11  116.61  3.000
 0MR  C11  C16  C6   119.39  3.000
 0MR  O40  C16  C6   123.98  3.000
 0MR  CL4  C17  C13  120.74  3.000
 0MR  C13  C17  C9   120.49  3.000
 0MR  CL4  C17  C9   118.61  3.000
 0MR  N30  C18  C12  110.70  3.000
 0MR  N30  C18  C11  122.46  3.000
 0MR  C12  C18  C11  126.80  3.000
 0MR  N29  C19  C22  117.00  3.000
 0MR  C22  C19  C7   119.78  3.000
 0MR  N29  C19  C7   123.22  3.000
 0MR  O39  C20  C27  117.81  3.000
 0MR  O39  C20  C12  108.73  3.000
 0MR  C27  C20  C12  133.43  3.000
 0MR  O37  C22  N33  126.26  3.000
 0MR  O37  C22  C19  121.27  3.000
 0MR  N33  C22  C19  112.47  3.000
 0MR  H12  C23  H11  108.01  3.000
 0MR  H12  C23  N31  109.50  3.000
 0MR  H11  C23  N31  112.15  3.000
 0MR  H12  C23  C25  108.18  3.000
 0MR  H11  C23  C25  109.17  3.000
 0MR  N31  C23  C25  109.73  3.000
 0MR  H14  C24  H13  107.48  3.000
 0MR  H14  C24  N31  109.61  3.000
 0MR  H13  C24  N31  110.94  3.000
 0MR  H14  C24  C26  110.13  3.000
 0MR  H13  C24  C26  108.61  3.000
 0MR  N31  C24  C26  110.04  3.000
 0MR  H16  C25  H15  107.98  3.000
 0MR  H16  C25  N32  109.87  3.000
 0MR  H15  C25  N32  109.69  3.000
 0MR  H16  C25  C23  109.27  3.000
 0MR  H15  C25  C23  109.65  3.000
 0MR  N32  C25  C23  110.35  3.000
 0MR  H18  C26  H17  107.28  3.000
 0MR  H18  C26  N32  108.97  3.000
 0MR  H17  C26  N32  111.07  3.000
 0MR  H18  C26  C24  109.12  3.000
 0MR  H17  C26  C24  109.61  3.000
 0MR  N32  C26  C24  110.70  3.000
 0MR  H21  C27  H20  108.43  3.000
 0MR  H21  C27  H19  108.25  3.000
 0MR  H20  C27  H19  107.84  3.000
 0MR  H21  C27  C20  110.43  3.000
 0MR  H20  C27  C20  110.85  3.000
 0MR  H19  C27  C20  110.94  3.000
 0MR  H24  C28  H23  108.85  3.000
 0MR  H24  C28  H22  108.81  3.000
 0MR  H23  C28  H22  108.94  3.000
 0MR  H24  C28  O40  106.33  3.000
 0MR  H23  C28  O40  111.88  3.000
 0MR  H22  C28  O40  111.92  3.000
 0MR  C19  N29  C10  118.63  3.000
 0MR  O39  N30  C18  106.27  3.000
 0MR  C24  N31  C23  110.91  3.000
 0MR  C24  N31  C13  116.83  3.000
 0MR  C23  N31  C13  117.83  3.000
 0MR  C26  N32  C25  113.04  3.000
 0MR  C26  N32  C21  125.71  3.000
 0MR  C25  N32  C21  120.37  3.000
 0MR  H25  N33  C22  114.07  3.000
 0MR  H25  N33  C14  116.67  3.000
 0MR  C22  N33  C14  129.25  3.000
 0MR  O38  N34  O35  122.35  3.000
 0MR  O38  N34  C15  119.13  3.000
 0MR  O35  N34  C15  118.52  3.000
 0MR  N30  O39  C20  110.48  3.000
 0MR  C28  O40  C16  118.85  3.000
 0MR  O36  C21  N32  122.98  3.000
 0MR  O36  C21  C12  119.38  3.000
 0MR  N32  C21  C12  117.64  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
 0MR  CONST_01  C16  C6   C2   C1      0.00   0.0  0
 0MR  CONST_02  C16  C11  C5   C1      0.00   0.0  0
 0MR  CONST_03  C18  C11  C5   C1    180.00   0.0  0
 0MR  CONST_04  C11  C16  C6   C2      0.00   0.0  0
 0MR  CONST_05  C11  C5   C1   C2      0.00   0.0  0
 0MR  CONST_06  N29  C10  C4   C3      0.00   0.0  0
 0MR  CONST_07  N29  C19  C7   C3      0.00   0.0  0
 0MR  CONST_08  C19  N29  C10  C4      0.00   0.0  0
 0MR  CONST_09  C19  C7   C3   C4      0.00   0.0  0
 0MR  CONST_10  C6   C2   C1   C5      0.00   0.0  0
 0MR  CONST_11  C6   C16  C11  C5      0.00   0.0  0
 0MR  CONST_14  C18  C11  C16  C6    180.00   0.0  0
 0MR  CONST_15  C10  C4   C3   C7      0.00   0.0  0
 0MR  CONST_16  C10  N29  C19  C7      0.00   0.0  0
 0MR  CONST_17  C9   C15  C14  C8      0.00   0.0  0
 0MR  CONST_18  C9   C17  C13  C8      0.00   0.0  0
 0MR  CONST_19  C20  C12  C18  C11   180.00   0.0  0
 0MR  CONST_20  O39  N30  C18  C11   180.00   0.0  0
 0MR  CONST_22  O39  N30  C18  C12     0.00   0.0  0
 0MR  CONST_23  N30  O39  C20  C12     0.00   0.0  0
 0MR  CONST_24  C15  C9   C17  C13     0.00   0.0  0
 0MR  CONST_25  C15  C14  C8   C13     0.00   0.0  0
 0MR  CONST_26  C17  C9   C15  C14     0.00   0.0  0
 0MR  CONST_27  C17  C13  C8   C14     0.00   0.0  0
 0MR  CONST_29  O39  C20  C12  C18     0.00   0.0  0
 0MR  CONST_30  C20  O39  N30  C18     0.00   0.0  0
 0MR  CONST_31  N30  C18  C12  C20     0.00   0.0  0
 0MR  CONST_32  N31  C13  C17  C9    180.00   0.0  0
 0MR  CONST_33  N31  C13  C8   C14   180.00   0.0  0
 0MR  CONST_34  O40  C16  C6   C2    180.00   0.0  0
 0MR  CONST_35  C22  C19  C7   C3    180.00   0.0  0
 0MR  CONST_36  O40  C16  C11  C5    180.00   0.0  0
 0MR  CONST_37  N34  C15  C14  C8    180.00   0.0  0
 0MR  CONST_38  CL4  C17  C13  C8    180.00   0.0  0
 0MR  CONST_39  N33  C14  C15  C9    180.00   0.0  0
 0MR  CONST_40  C22  C19  N29  C10   180.00   0.0  0
 0MR  CONST_41  C21  C12  C18  C11     0.00   0.0  0
 0MR  CONST_42  N33  C14  C8   C13   180.00   0.0  0
 0MR  CONST_43  CL4  C17  C9   C15   180.00   0.0  0
 0MR  CONST_44  N34  C15  C9   C17   180.00   0.0  0
 0MR  CONST_45  C27  C20  C12  C18   180.00   0.0  0
 0MR  CONST_46  O40  C16  C11  C18     0.00   0.0  0
 0MR  CONST_47  N30  C18  C12  C21   180.00   0.0  0
 0MR  CONST_48  O39  C20  C12  C21   180.00   0.0  0
 0MR  CONST_49  N30  O39  C20  C27   180.00   0.0  0
 0MR  CONST_50  CL4  C17  C13  N31     0.00   0.0  0
 0MR  CONST_51  C25  N32  C21  C12   180.00   0.0  0
 0MR  CONST_53  H6   C6   C2   C1    180.00   0.0  0
 0MR  CONST_54  H5   C5   C1   C2    180.00   0.0  0
 0MR  CONST_55  H10  C10  C4   C3    180.00   0.0  0
 0MR  CONST_56  H7   C7   C3   C4    180.00   0.0  0
 0MR  CONST_57  H2   C2   C1   C5    180.00   0.0  0
 0MR  CONST_58  H1   C1   C2   C6    180.00   0.0  0
 0MR  CONST_59  H4   C4   C3   C7    180.00   0.0  0
 0MR  CONST_60  H3   C3   C4   C10   180.00   0.0  0
 0MR  CONST_61  H9   C9   C17  C13   180.00   0.0  0
 0MR  CONST_62  H8   C8   C14  C15   180.00   0.0  0
 0MR  CONST_63  C19  C22  N33  C14   180.00   0.0  0
 0MR  CONST_64  O36  C21  N32  C25     0.00   0.0  0
 0MR  CONST_66  C22  N33  C14  C8      0.00   0.0  0
 0MR  CONST_67  O35  N34  C15  C9      0.00   0.0  0
 0MR  CONST_68  O38  N34  C15  C9    180.00   0.0  0
 0MR  CONST_69  O35  N34  C15  C14   180.00   0.0  0
 0MR  CONST_70  O38  N34  C15  C14     0.00   0.0  0
 0MR  CONST_71  C22  N33  C14  C15   180.00   0.0  0
 0MR  CONST_72  H25  N33  C14  C8    180.00   0.0  0
 0MR  CONST_73  O37  C22  N33  C14     0.00   0.0  0
 0MR  Var_01    C23  N31  C13  C8    -21.48  30.0  2
 0MR  Var_02    C25  C23  N31  C13  -162.10  30.0  1
 0MR  Var_03    C26  C24  N31  C13   162.36  30.0  1
 0MR  Var_04    C26  N32  C25  C23    54.99  30.0  1
 0MR  Var_05    C25  N32  C26  C24   -54.30  30.0  1
 0MR  Var_06    N32  C25  C23  N31   -56.68  30.0  1
 0MR  Var_07    N32  C26  C24  N31    55.04  30.0  1
 0MR  Var_08    N32  C21  C12  C18   -56.88  30.0  2
 0MR  Var_09    N33  C22  C19  C7    179.72  30.0  2
 0MR  Var_10    H19  C27  C20  C12   126.67  30.0  2
 0MR  Var_11    H22  C28  O40  C16   -63.91  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
 0MR  plan-1  C11  0.020
 0MR  plan-1  C12  0.020
 0MR  plan-1  C18  0.020
 0MR  plan-1  C20  0.020
 0MR  plan-1  C27  0.020
 0MR  plan-1  N30  0.020
 0MR  plan-1  O39  0.020
 0MR  plan-1  C21  0.020
 0MR  plan-2  C1   0.020
 0MR  plan-2  C2   0.020
 0MR  plan-2  C5   0.020
 0MR  plan-2  C6   0.020
 0MR  plan-2  C11  0.020
 0MR  plan-2  C16  0.020
 0MR  plan-2  C18  0.020
 0MR  plan-2  O40  0.020
 0MR  plan-2  H1   0.020
 0MR  plan-2  H2   0.020
 0MR  plan-2  H5   0.020
 0MR  plan-2  H6   0.020
 0MR  plan-3  C3   0.020
 0MR  plan-3  C4   0.020
 0MR  plan-3  C7   0.020
 0MR  plan-3  C10  0.020
 0MR  plan-3  C19  0.020
 0MR  plan-3  C22  0.020
 0MR  plan-3  N29  0.020
 0MR  plan-3  H4   0.020
 0MR  plan-3  H7   0.020
 0MR  plan-3  H10  0.020
 0MR  plan-3  H3   0.020
 0MR  plan-4  C8   0.020
 0MR  plan-4  C9   0.020
 0MR  plan-4  C13  0.020
 0MR  plan-4  C14  0.020
 0MR  plan-4  C15  0.020
 0MR  plan-4  C17  0.020
 0MR  plan-4  N31  0.020
 0MR  plan-4  N33  0.020
 0MR  plan-4  N34  0.020
 0MR  plan-4  CL4  0.020
 0MR  plan-4  H8   0.020
 0MR  plan-4  H9   0.020
 0MR  plan-5  C14  0.020
 0MR  plan-5  C19  0.020
 0MR  plan-5  C22  0.020
 0MR  plan-5  N33  0.020
 0MR  plan-5  O37  0.020
 0MR  plan-5  H25  0.020
 0MR  plan-6  C12  0.020
 0MR  plan-6  C25  0.020
 0MR  plan-6  C26  0.020
 0MR  plan-6  N32  0.020
 0MR  plan-6  O36  0.020
 0MR  plan-6  C21  0.020
 0MR  plan-7  C15  0.020
 0MR  plan-7  N34  0.020
 0MR  plan-7  O35  0.020
 0MR  plan-7  O38  0.020

