# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 13:51:13 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24
#
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
 MBX  MBX  ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide  ligand  70  36  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MBX
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
 MBX  N1   N  NS    0  -0.247  -4.0330  -4.3753  -0.2426
 MBX  C1   C  CSP   0  -0.029  -3.6647  -3.2842  -0.1618
 MBX  C2   C  CR6   0  -0.077  -3.2100  -1.9461  -0.0627
 MBX  C7   C  CR6   0   0.087  -1.8422  -1.6607  -0.0317
 MBX  N6   N  N     0  -0.471  -1.3908  -0.4326   0.0725
 MBX  C5   C  CR6   0   0.498  -2.2339   0.5945   0.1431
 MBX  N17  N  NT    0  -0.511  -1.6607   1.8404   0.2312
 MBX  C22  C  CH2   0  -0.288  -0.2329   1.9455  -0.0326
 MBX  C21  C  CH1   0   0.028   0.1267   3.3875  -0.3630
 MBX  O20  O  O2    0  -0.493  -0.3005   4.2691   0.6589
 MBX  C19  C  CH1   0   0.011  -1.6828   4.1803   0.9513
 MBX  C18  C  CH2   0  -0.336  -2.0496   2.7461   1.3071
 MBX  C4   C  CR6   0  -0.160  -3.6366   0.4172   0.0561
 MBX  C8   C  CH2   0  -0.237  -4.5989   1.5684  -0.0729
 MBX  O8   O  O2    0  -0.485  -5.8176   1.1828  -0.6438
 MBX  C30  C  CT    0   0.197  -6.4520   0.0897   0.0148
 MBX  C6   C  CH2   0  -0.520  -5.5844  -1.1496  -0.2024
 MBX  C3   C  CR6   0   0.277  -4.1187  -0.8741  -0.0398
 MBX  S8   S  S2    0   0.063  -0.6914  -2.9809  -0.1226
 MBX  C9   C  CH2   0  -0.537   0.8962  -2.1046  -0.0138
 MBX  C10  C  CH2   0  -0.519   2.0214  -3.1369  -0.0209
 MBX  C11  C  CR6   0   0.112   3.3516  -2.4399   0.0457
 MBX  C16  C  CR16  0  -0.289   3.9345  -2.1104   1.2667
 MBX  C15  C  CR16  0  -0.336   5.1348  -1.4263   1.3233
 MBX  C14  C  CR6   0   0.360   5.7972  -1.0439   0.1538
 MBX  C13  C  CR16  0  -0.300   5.2248  -1.3701  -1.0765
 MBX  C12  C  CR16  0  -0.293   4.0188  -2.0560  -1.1115
 MBX  C17  C  CH3   0  -0.703  -2.5586   4.7557  -0.1538
 MBX  C24  C  CH3   0  -0.685   1.6242   3.5501  -0.5191
 MBX  C25  C  CH3   0  -0.692  -6.6588   0.3593   1.5047
 MBX  C26  C  CH3   0  -0.674  -7.7950  -0.0873  -0.6738
 MBX  N27  N  NH1   0  -0.758   7.0072  -0.3631   0.3104
 MBX  C28  C  C     0   0.538   7.8104   0.1984  -0.6296
 MBX  O30  O  O     0  -0.470   7.5830   0.1756  -1.8279
 MBX  C20  C  C1    0  -0.338   9.0099   0.8556  -0.0505
 MBX  C23  C  C2    0  -0.467   9.9032   1.4678  -0.8191
 MBX  H1   H  HCH2  0   0.222   0.3560   1.5993   0.8280
 MBX  H2   H  HCH2  0   0.261   0.0319   1.3162  -0.8806
 MBX  H3   H  HCH1  0   0.213  -0.3592   3.6497  -1.3129
 MBX  H4   H  HCH1  0   0.246  -1.8264   4.7840   1.8512
 MBX  H5   H  HCH2  0   0.260  -3.1141   2.6889   1.5142
 MBX  H6   H  HCH2  0   0.257  -1.5321   2.4533   2.2304
 MBX  H7   H  HCH2  0   0.232  -4.7720   2.0492   0.8976
 MBX  H8   H  HCH2  0   0.271  -4.1677   2.3296  -0.7284
 MBX  H9   H  HCH2  0   0.270  -5.8919  -1.9477   0.4785
 MBX  H10  H  HCH2  0   0.280  -5.7446  -1.5364  -1.2146
 MBX  H11  H  HCH2  0   0.286   0.9882  -1.4242  -0.8598
 MBX  H12  H  HCH2  0   0.285   0.9148  -1.5151   0.9020
 MBX  H13  H  HCH2  0   0.263   1.9068  -3.8153   0.8275
 MBX  H14  H  HCH2  0   0.263   1.9639  -3.7446  -0.9269
 MBX  H15  H  HCR6  0   0.254   3.4482  -2.3926   2.1929
 MBX  H16  H  HCR6  0   0.270   5.5656  -1.1872   2.2888
 MBX  H17  H  HCR6  0   0.279   5.7053  -1.1036  -2.0028
 MBX  H18  H  HCR6  0   0.252   3.5935  -2.3002  -2.0780
 MBX  H19  H  HCH3  0   0.231  -2.5831   4.1283  -1.0450
 MBX  H20  H  HCH3  0   0.238  -3.5837   4.8599   0.2042
 MBX  H21  H  HCH3  0   0.246  -2.2083   5.7467  -0.4436
 MBX  H22  H  HCH3  0   0.233   1.9905   2.9102  -1.3220
 MBX  H23  H  HCH3  0   0.243   1.8812   4.5789  -0.7713
 MBX  H24  H  HCH3  0   0.228   2.1502   3.2767   0.3971
 MBX  H25  H  HCH3  0   0.244  -7.1438   1.3241   1.6633
 MBX  H26  H  HCH3  0   0.247  -7.3045  -0.4093   1.9296
 MBX  H27  H  HCH3  0   0.239  -5.7302   0.3468   2.0785
 MBX  H28  H  HCH3  0   0.238  -7.6675  -0.2258  -1.7487
 MBX  H29  H  HCH3  0   0.233  -8.3066  -0.9668  -0.2821
 MBX  H30  H  HCH3  0   0.240  -8.4392   0.7776  -0.5105
 MBX  H31  H  HNH1  0   0.419   7.3090  -0.2595   1.2674
 MBX  H32  H  H     0   0.275   9.1433   0.8275   1.0253
 MBX  H33  H  H     0   0.261   9.7966   1.5133  -1.8951
 MBX  H34  H  H     0   0.265  10.7731   1.9455  -0.3912

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
 MBX  C23  C20  double    1.328  0.020  1.328
 MBX  C20  C28  single    1.485  0.020  1.485
 MBX  O30  C28  double    1.220  0.020  1.220
 MBX  C17  C19  single    1.523  0.020  1.523
 MBX  C28  N27  single    1.358  0.020  1.358
 MBX  O20  C19  single    1.416  0.020  1.416
 MBX  O20  C21  single    1.416  0.020  1.416
 MBX  C24  C21  single    1.514  0.020  1.514
 MBX  C19  C18  single    1.523  0.020  1.523
 MBX  C21  C22  single    1.522  0.020  1.522
 MBX  N27  C14  single    1.397  0.020  1.397
 MBX  C13  C14  aromatic  1.396  0.020  1.396
 MBX  C13  C12  aromatic  1.388  0.020  1.388
 MBX  C18  N17  single    1.459  0.020  1.459
 MBX  C14  C15  aromatic  1.397  0.020  1.397
 MBX  C22  N17  single    1.456  0.020  1.456
 MBX  C12  C11  aromatic  1.390  0.020  1.390
 MBX  N17  C5   single    1.374  0.020  1.374
 MBX  C15  C16  aromatic  1.383  0.020  1.383
 MBX  C11  C16  aromatic  1.393  0.020  1.393
 MBX  C11  C10  single    1.503  0.020  1.503
 MBX  C8   C4   single    1.506  0.020  1.506
 MBX  C8   O8   single    1.400  0.020  1.400
 MBX  C5   C4   aromatic  1.417  0.020  1.417
 MBX  C5   N6   aromatic  1.331  0.020  1.331
 MBX  C10  C9   single    1.527  0.020  1.527
 MBX  C4   C3   aromatic  1.382  0.020  1.382
 MBX  N6   C7   aromatic  1.313  0.020  1.313
 MBX  O8   C30  single    1.425  0.020  1.425
 MBX  C9   S8   single    1.817  0.020  1.817
 MBX  C26  C30  single    1.520  0.020  1.520
 MBX  C30  C25  single    1.528  0.020  1.528
 MBX  C30  C6   single    1.528  0.020  1.528
 MBX  C7   S8   single    1.754  0.020  1.754
 MBX  C7   C2   aromatic  1.398  0.020  1.398
 MBX  C3   C2   aromatic  1.406  0.020  1.406
 MBX  C3   C6   single    1.500  0.020  1.500
 MBX  C2   C1   single    1.417  0.020  1.417
 MBX  C1   N1   triple    1.154  0.020  1.154
 MBX  C22  H1   single    0.970  0.020  1.090
 MBX  C22  H2   single    0.970  0.020  1.090
 MBX  C21  H3   single    0.970  0.020  1.090
 MBX  C19  H4   single    0.970  0.020  1.090
 MBX  C18  H5   single    0.970  0.020  1.090
 MBX  C18  H6   single    0.970  0.020  1.090
 MBX  C8   H7   single    0.970  0.020  1.090
 MBX  C8   H8   single    0.970  0.020  1.090
 MBX  C6   H9   single    0.970  0.020  1.090
 MBX  C6   H10  single    0.970  0.020  1.090
 MBX  C9   H11  single    0.970  0.020  1.090
 MBX  C9   H12  single    0.970  0.020  1.090
 MBX  C10  H13  single    0.970  0.020  1.090
 MBX  C10  H14  single    0.970  0.020  1.090
 MBX  C16  H15  single    0.930  0.020  1.080
 MBX  C15  H16  single    0.930  0.020  1.080
 MBX  C13  H17  single    0.930  0.020  1.080
 MBX  C12  H18  single    0.930  0.020  1.080
 MBX  C17  H19  single    0.970  0.020  1.090
 MBX  C17  H20  single    0.970  0.020  1.090
 MBX  C17  H21  single    0.970  0.020  1.090
 MBX  C24  H22  single    0.970  0.020  1.090
 MBX  C24  H23  single    0.970  0.020  1.090
 MBX  C24  H24  single    0.970  0.020  1.090
 MBX  C25  H25  single    0.970  0.020  1.090
 MBX  C25  H26  single    0.970  0.020  1.090
 MBX  C25  H27  single    0.970  0.020  1.090
 MBX  C26  H28  single    0.970  0.020  1.090
 MBX  C26  H29  single    0.970  0.020  1.090
 MBX  C26  H30  single    0.970  0.020  1.090
 MBX  N27  H31  single    0.860  0.020  1.020
 MBX  C20  H32  single    0.930  0.020  1.080
 MBX  C23  H33  single    0.930  0.020  1.080
 MBX  C23  H34  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
 MBX  C2   C1   N1   180.00  3.000
 MBX  C3   C2   C7   118.46  3.000
 MBX  C3   C2   C1   120.93  3.000
 MBX  C7   C2   C1   120.57  3.000
 MBX  S8   C7   N6   118.87  3.000
 MBX  S8   C7   C2   119.16  3.000
 MBX  N6   C7   C2   121.97  3.000
 MBX  C5   N6   C7   120.56  3.000
 MBX  C4   C5   N17  122.04  3.000
 MBX  C4   C5   N6   121.84  3.000
 MBX  N17  C5   N6   116.03  3.000
 MBX  C18  N17  C22  110.50  3.000
 MBX  C22  N17  C5   117.58  3.000
 MBX  C18  N17  C5   119.92  3.000
 MBX  H2   C22  H1   107.32  3.000
 MBX  H2   C22  C21  108.73  3.000
 MBX  H1   C22  C21  109.98  3.000
 MBX  H2   C22  N17  109.75  3.000
 MBX  H1   C22  N17  111.16  3.000
 MBX  C21  C22  N17  109.84  3.000
 MBX  H3   C21  C24  108.82  3.000
 MBX  H3   C21  O20  110.00  3.000
 MBX  C24  C21  O20  107.82  3.000
 MBX  H3   C21  C22  108.01  3.000
 MBX  C24  C21  C22  110.96  3.000
 MBX  O20  C21  C22  111.22  3.000
 MBX  C19  O20  C21  113.88  3.000
 MBX  H4   C19  C17  108.25  3.000
 MBX  H4   C19  C18  107.23  3.000
 MBX  C17  C19  C18  112.76  3.000
 MBX  H4   C19  O20  105.29  3.000
 MBX  C18  C19  O20  110.03  3.000
 MBX  C17  C19  O20  112.83  3.000
 MBX  H6   C18  H5   106.71  3.000
 MBX  H6   C18  C19  109.52  3.000
 MBX  H5   C18  C19  109.29  3.000
 MBX  H6   C18  N17  109.20  3.000
 MBX  H5   C18  N17  111.66  3.000
 MBX  C19  C18  N17  110.38  3.000
 MBX  C3   C4   C8   119.04  3.000
 MBX  C3   C4   C5   117.83  3.000
 MBX  C8   C4   C5   122.84  3.000
 MBX  H8   C8   H7   106.71  3.000
 MBX  H8   C8   O8   106.90  3.000
 MBX  H7   C8   O8   110.13  3.000
 MBX  H8   C8   C4   109.37  3.000
 MBX  H7   C8   C4   111.11  3.000
 MBX  O8   C8   C4   112.38  3.000
 MBX  C30  O8   C8   114.23  3.000
 MBX  C26  C30  C25  110.04  3.000
 MBX  C25  C30  C6   111.00  3.000
 MBX  C26  C30  C6   110.05  3.000
 MBX  C6   C30  O8   107.67  3.000
 MBX  C25  C30  O8   112.06  3.000
 MBX  C26  C30  O8   105.87  3.000
 MBX  H10  C6   H9   106.06  3.000
 MBX  H10  C6   C3   107.93  3.000
 MBX  H9   C6   C3   109.96  3.000
 MBX  H10  C6   C30  109.55  3.000
 MBX  H9   C6   C30  110.11  3.000
 MBX  C3   C6   C30  112.97  3.000
 MBX  C6   C3   C4   121.34  3.000
 MBX  C6   C3   C2   119.33  3.000
 MBX  C4   C3   C2   119.23  3.000
 MBX  C9   S8   C7   101.96  3.000
 MBX  H12  C9   H11  108.26  3.000
 MBX  H12  C9   C10  110.93  3.000
 MBX  H11  C9   C10  110.88  3.000
 MBX  H12  C9   S8   109.04  3.000
 MBX  H11  C9   S8   109.18  3.000
 MBX  C10  C9   S8   108.52  3.000
 MBX  H14  C10  H13  107.05  3.000
 MBX  H14  C10  C11  109.95  3.000
 MBX  H13  C10  C11  110.26  3.000
 MBX  H14  C10  C9   109.95  3.000
 MBX  H13  C10  C9   109.81  3.000
 MBX  C11  C10  C9   109.78  3.000
 MBX  C12  C11  C16  117.63  3.000
 MBX  C16  C11  C10  121.26  3.000
 MBX  C12  C11  C10  121.06  3.000
 MBX  H15  C16  C15  118.91  3.000
 MBX  H15  C16  C11  120.01  3.000
 MBX  C15  C16  C11  121.08  3.000
 MBX  H16  C15  C14  119.78  3.000
 MBX  H16  C15  C16  119.38  3.000
 MBX  C14  C15  C16  120.84  3.000
 MBX  N27  C14  C13  124.61  3.000
 MBX  C13  C14  C15  118.64  3.000
 MBX  N27  C14  C15  116.75  3.000
 MBX  H17  C13  C12  119.23  3.000
 MBX  H17  C13  C14  121.15  3.000
 MBX  C12  C13  C14  119.62  3.000
 MBX  H18  C12  C13  118.35  3.000
 MBX  H18  C12  C11  119.47  3.000
 MBX  C13  C12  C11  122.18  3.000
 MBX  H21  C17  H20  107.59  3.000
 MBX  H21  C17  H19  108.24  3.000
 MBX  H20  C17  H19  107.59  3.000
 MBX  H21  C17  C19  110.58  3.000
 MBX  H20  C17  C19  109.78  3.000
 MBX  H19  C17  C19  112.88  3.000
 MBX  H24  C24  H23  108.49  3.000
 MBX  H24  C24  H22  108.02  3.000
 MBX  H23  C24  H22  107.72  3.000
 MBX  H24  C24  C21  111.30  3.000
 MBX  H23  C24  C21  111.00  3.000
 MBX  H22  C24  C21  110.20  3.000
 MBX  H27  C25  H26  106.91  3.000
 MBX  H27  C25  H25  108.16  3.000
 MBX  H26  C25  H25  107.66  3.000
 MBX  H27  C25  C30  113.29  3.000
 MBX  H26  C25  C30  109.63  3.000
 MBX  H25  C25  C30  110.96  3.000
 MBX  H30  C26  H29  107.98  3.000
 MBX  H30  C26  H28  108.49  3.000
 MBX  H29  C26  H28  107.84  3.000
 MBX  H30  C26  C30  111.21  3.000
 MBX  H29  C26  C30  110.24  3.000
 MBX  H28  C26  C30  110.97  3.000
 MBX  H31  N27  C28  115.93  3.000
 MBX  H31  N27  C14  114.55  3.000
 MBX  C28  N27  C14  129.51  3.000
 MBX  C20  C28  O30  122.80  3.000
 MBX  O30  C28  N27  124.19  3.000
 MBX  C20  C28  N27  113.00  3.000
 MBX  H32  C20  C23  120.23  3.000
 MBX  H32  C20  C28  118.33  3.000
 MBX  C23  C20  C28  121.44  3.000
 MBX  H34  C23  H33  117.03  3.000
 MBX  H34  C23  C20  121.07  3.000
 MBX  H33  C23  C20  121.91  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
 MBX  CONST_01  C5   N6   C7   C2      0.00   0.0  0
 MBX  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 MBX  CONST_03  C4   C5   N6   C7      0.00   0.0  0
 MBX  CONST_04  C4   C3   C2   C7      0.00   0.0  0
 MBX  CONST_05  C3   C4   C5   N6      0.00   0.0  0
 MBX  CONST_06  C3   C2   C7   N6      0.00   0.0  0
 MBX  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 MBX  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 MBX  CONST_09  C13  C14  C15  C16     0.00   0.0  0
 MBX  CONST_10  C13  C12  C11  C16     0.00   0.0  0
 MBX  CONST_11  C12  C13  C14  C15     0.00   0.0  0
 MBX  CONST_12  C12  C11  C16  C15     0.00   0.0  0
 MBX  CONST_13  N17  C5   N6   C7    180.00   0.0  0
 MBX  CONST_14  C8   C4   C5   N17     0.00   0.0  0
 MBX  CONST_15  C3   C4   C5   N17   180.00   0.0  0
 MBX  CONST_16  N6   C7   C2   C1    180.00   0.0  0
 MBX  CONST_17  C4   C3   C2   C1    180.00   0.0  0
 MBX  CONST_18  C6   C3   C2   C1      0.00   0.0  0
 MBX  CONST_19  S8   C7   N6   C5    180.00   0.0  0
 MBX  CONST_20  S8   C7   C2   C3    180.00   0.0  0
 MBX  CONST_21  C13  C12  C11  C10   180.00   0.0  0
 MBX  CONST_22  C15  C16  C11  C10   180.00   0.0  0
 MBX  CONST_23  N27  C14  C15  C16   180.00   0.0  0
 MBX  CONST_24  N27  C14  C13  C12   180.00   0.0  0
 MBX  CONST_25  H17  C13  C12  C11   180.00   0.0  0
 MBX  CONST_26  H16  C15  C16  C11   180.00   0.0  0
 MBX  CONST_27  H18  C12  C11  C16   180.00   0.0  0
 MBX  CONST_28  H15  C16  C15  C14   180.00   0.0  0
 MBX  CONST_29  C28  N27  C14  C15   180.00   0.0  0
 MBX  CONST_30  C28  N27  C14  C13     0.00   0.0  0
 MBX  CONST_31  H31  N27  C14  C15     0.00   0.0  0
 MBX  CONST_32  C20  C28  N27  C14   180.00   0.0  0
 MBX  CONST_33  O30  C28  N27  C14     0.00   0.0  0
 MBX  Var_01    C30  C6   C3   C2    172.96  30.0  1
 MBX  Var_02    C18  N17  C5   N6   -126.95  30.0  3
 MBX  Var_03    C19  C18  N17  C5   -160.49  30.0  1
 MBX  Var_04    C21  C22  N17  C5    160.55  30.0  1
 MBX  Var_05    O8   C8   C4   C5    157.00  30.0  1
 MBX  Var_06    C6   C30  O8   C8    -67.15  30.0  1
 MBX  Var_07    C3   C6   C30  O8     42.75  30.0  1
 MBX  Var_08    C12  C11  C10  C9    -89.73  30.0  2
 MBX  Var_09    H28  C26  C30  O8     55.58  30.0  3
 MBX  Var_10    H25  C25  C30  O8     50.77  30.0  3
 MBX  Var_11    C10  C9   S8   C7    177.66  30.0  2
 MBX  Var_12    C11  C10  C9   S8    179.09  30.0  1
 MBX  Var_13    C23  C20  C28  N27  -179.44  30.0  2
 MBX  Var_14    H33  C23  C20  C28    -0.04   0.0  2

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
 MBX  chir_01  C21  O20  C24  C22  negativ
 MBX  chir_02  C19  O20  C17  C18  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
 MBX  plan-1  C10  0.020
 MBX  plan-1  C11  0.020
 MBX  plan-1  C16  0.020
 MBX  plan-1  C15  0.020
 MBX  plan-1  C14  0.020
 MBX  plan-1  C13  0.020
 MBX  plan-1  C12  0.020
 MBX  plan-1  N27  0.020
 MBX  plan-1  H15  0.020
 MBX  plan-1  H16  0.020
 MBX  plan-1  H17  0.020
 MBX  plan-1  H18  0.020
 MBX  plan-2  N1   0.020
 MBX  plan-2  C1   0.020
 MBX  plan-2  C2   0.020
 MBX  plan-2  C7   0.020
 MBX  plan-2  N6   0.020
 MBX  plan-2  C5   0.020
 MBX  plan-2  N17  0.020
 MBX  plan-2  C4   0.020
 MBX  plan-2  C8   0.020
 MBX  plan-2  C6   0.020
 MBX  plan-2  C3   0.020
 MBX  plan-2  S8   0.020
 MBX  plan-3  C14  0.020
 MBX  plan-3  N27  0.020
 MBX  plan-3  C28  0.020
 MBX  plan-3  O30  0.020
 MBX  plan-3  C20  0.020
 MBX  plan-3  H31  0.020
 MBX  plan-4  C28  0.020
 MBX  plan-4  C20  0.020
 MBX  plan-4  C23  0.020
 MBX  plan-4  H32  0.020
 MBX  plan-4  H33  0.020
 MBX  plan-4  H34  0.020

