# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:36:14 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(CC(C)(C)N1O)N2C(=O)CCC2=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
 MXT  MXT  1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione  ligand  40  18  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MXT
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
 MXT  N1    N  NR5   0  -0.555  -1.8210  -0.0373  -0.0214
 MXT  N2    N  NT    0  -0.210   2.4713  -0.1442  -0.0629
 MXT  O2    O  OH1   0  -0.567   2.5365  -1.3611  -0.7823
 MXT  O11   O  O     0  -0.438  -2.5915   1.8218   1.0789
 MXT  O12   O  O     0  -0.438  -1.6817  -2.0115  -1.1868
 MXT  C14   C  CR5   0   0.560  -2.8049   0.7993   0.4729
 MXT  C21   C  CH1   0  -0.092  -0.3990   0.2513   0.1553
 MXT  C22   C  CH2   0  -0.409   0.3165   0.4728  -1.1732
 MXT  C23   C  CH2   0  -0.408   0.3057  -0.8089   0.9964
 MXT  C24   C  CT    0   0.071   1.7987   0.8287  -0.9602
 MXT  C25   C  CH3   0  -0.663   1.9553   2.2563  -0.4204
 MXT  C26   C  CH3   0  -0.651   2.5142   0.8170  -2.3156
 MXT  C27   C  CT    0   0.071   1.7870  -0.4542   1.2183
 MXT  C28   C  CH3   0  -0.664   1.9317   0.7118   2.2068
 MXT  C29   C  CH3   0  -0.651   2.4951  -1.6440   1.8740
 MXT  C11   C  CH2   0  -0.584  -3.8438  -1.0600  -0.6291
 MXT  C12   C  CH2   0  -0.591  -4.1512   0.2203   0.1294
 MXT  C13   C  CR5   0   0.565  -2.3385  -1.1385  -0.6726
 MXT  H21   H  HCH1  0   0.250  -0.3966   1.1901   0.7110
 MXT  H121  H  HCH2  0   0.301  -4.7119   0.0509   1.0490
 MXT  H122  H  HCH2  0   0.301  -4.7118   0.9456  -0.4609
 MXT  H221  H  HCH2  0   0.245   0.2509  -0.4265  -1.7867
 MXT  H222  H  HCH2  0   0.238  -0.1726   1.2772  -1.7295
 MXT  H231  H  HCH2  0   0.237  -0.1924  -0.9023   1.9655
 MXT  H232  H  HCH2  0   0.245   0.2396  -1.7816   0.5069
 MXT  H251  H  HCH3  0   0.236   2.9747   2.4281  -0.0746
 MXT  H252  H  HCH3  0   0.238   1.7556   2.9641  -1.2255
 MXT  H253  H  HCH3  0   0.230   1.2789   2.5144   0.3883
 MXT  H261  H  HCH3  0   0.236   2.3949  -0.1207  -2.8531
 MXT  H262  H  HCH3  0   0.222   2.1035   1.6080  -2.9442
 MXT  H263  H  HCH3  0   0.228   3.5813   1.0156  -2.1934
 MXT  H281  H  HCH3  0   0.230   1.2594   1.5447   2.0237
 MXT  H282  H  HCH3  0   0.238   1.7104   0.3522   3.2122
 MXT  H283  H  HCH3  0   0.236   2.9523   1.0958   2.2069
 MXT  H291  H  HCH3  0   0.227   3.5494  -1.4187   2.0493
 MXT  H292  H  HCH3  0   0.222   2.0363  -1.8461   2.8425
 MXT  H293  H  HCH3  0   0.237   2.4312  -2.5556   1.2845
 MXT  H111  H  HCH2  0   0.299  -4.2330  -1.9527  -0.1392
 MXT  H112  H  HCH2  0   0.299  -4.2290  -1.0575  -1.6490
 MXT  HO21  H  HOH1  0   0.462   3.4800  -1.5295  -0.8640

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
 MXT  N1   C14   single  1.383  0.020  1.383
 MXT  N1   C21   single  1.462  0.020  1.462
 MXT  N1   C13   single  1.380  0.020  1.380
 MXT  N2   O2    single  1.415  0.020  1.415
 MXT  N2   C24   single  1.485  0.020  1.485
 MXT  N2   C27   single  1.485  0.020  1.485
 MXT  O11  C14   double  1.208  0.020  1.208
 MXT  O12  C13   double  1.207  0.020  1.207
 MXT  C14  C12   single  1.505  0.020  1.505
 MXT  C21  C22   single  1.525  0.020  1.525
 MXT  C21  C23   single  1.526  0.020  1.526
 MXT  C22  C24   single  1.539  0.020  1.539
 MXT  C23  C27   single  1.539  0.020  1.539
 MXT  C24  C25   single  1.534  0.020  1.534
 MXT  C24  C26   single  1.533  0.020  1.533
 MXT  C27  C28   single  1.535  0.020  1.535
 MXT  C27  C29   single  1.532  0.020  1.532
 MXT  C11  C12   single  1.519  0.020  1.519
 MXT  C11  C13   single  1.508  0.020  1.508
 MXT  C21  H21   single  0.970  0.020  1.090
 MXT  C12  H121  single  0.970  0.020  1.090
 MXT  C12  H122  single  0.970  0.020  1.090
 MXT  C22  H221  single  0.970  0.020  1.090
 MXT  C22  H222  single  0.970  0.020  1.090
 MXT  C23  H231  single  0.970  0.020  1.090
 MXT  C23  H232  single  0.970  0.020  1.090
 MXT  C25  H251  single  0.970  0.020  1.090
 MXT  C25  H252  single  0.970  0.020  1.090
 MXT  C25  H253  single  0.970  0.020  1.090
 MXT  C26  H261  single  0.970  0.020  1.090
 MXT  C26  H262  single  0.970  0.020  1.090
 MXT  C26  H263  single  0.970  0.020  1.090
 MXT  C28  H281  single  0.970  0.020  1.090
 MXT  C28  H282  single  0.970  0.020  1.090
 MXT  C28  H283  single  0.970  0.020  1.090
 MXT  C29  H291  single  0.970  0.020  1.090
 MXT  C29  H292  single  0.970  0.020  1.090
 MXT  C29  H293  single  0.970  0.020  1.090
 MXT  C11  H111  single  0.970  0.020  1.090
 MXT  C11  H112  single  0.970  0.020  1.090
 MXT  O2   HO21  single  0.850  0.020  0.980

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
 MXT  C13   N1   C21   125.41  3.000
 MXT  C13   N1   C14   112.62  3.000
 MXT  C21   N1   C14   121.97  3.000
 MXT  C27   N2   C24   116.71  3.000
 MXT  C27   N2   O2    106.28  3.000
 MXT  C24   N2   O2    106.09  3.000
 MXT  HO21  O2   N2    103.82  3.000
 MXT  C12   C14  O11   126.75  3.000
 MXT  C12   C14  N1    108.78  3.000
 MXT  O11   C14  N1    124.47  3.000
 MXT  H21   C21  C23   108.43  3.000
 MXT  H21   C21  C22   108.53  3.000
 MXT  C23   C21  C22   111.37  3.000
 MXT  H21   C21  N1    103.51  3.000
 MXT  C23   C21  N1    112.26  3.000
 MXT  C22   C21  N1    112.32  3.000
 MXT  H222  C22  H221  107.06  3.000
 MXT  H222  C22  C24   109.34  3.000
 MXT  H221  C22  C24   109.06  3.000
 MXT  H222  C22  C21   109.88  3.000
 MXT  H221  C22  C21   110.00  3.000
 MXT  C24   C22  C21   111.40  3.000
 MXT  H232  C23  H231  107.09  3.000
 MXT  H232  C23  C27   109.18  3.000
 MXT  H231  C23  C27   109.28  3.000
 MXT  H232  C23  C21   110.13  3.000
 MXT  H231  C23  C21   109.72  3.000
 MXT  C27   C23  C21   111.34  3.000
 MXT  C26   C24  C25   105.70  3.000
 MXT  C26   C24  C22   108.99  3.000
 MXT  C25   C24  C22   111.23  3.000
 MXT  C26   C24  N2    108.54  3.000
 MXT  C25   C24  N2    110.54  3.000
 MXT  C22   C24  N2    111.61  3.000
 MXT  H253  C25  H252  106.36  3.000
 MXT  H253  C25  H251  108.00  3.000
 MXT  H252  C25  H251  107.64  3.000
 MXT  H253  C25  C24   114.82  3.000
 MXT  H252  C25  C24   109.00  3.000
 MXT  H251  C25  C24   110.71  3.000
 MXT  H263  C26  H262  107.49  3.000
 MXT  H263  C26  H261  108.62  3.000
 MXT  H262  C26  H261  107.41  3.000
 MXT  H263  C26  C24   110.84  3.000
 MXT  H262  C26  C24   109.17  3.000
 MXT  H261  C26  C24   113.11  3.000
 MXT  C29   C27  C28   105.71  3.000
 MXT  C29   C27  C23   109.12  3.000
 MXT  C28   C27  C23   111.01  3.000
 MXT  C29   C27  N2    108.56  3.000
 MXT  C28   C27  N2    110.70  3.000
 MXT  C23   C27  N2    111.54  3.000
 MXT  H283  C28  H282  107.82  3.000
 MXT  H283  C28  H281  108.02  3.000
 MXT  H282  C28  H281  106.42  3.000
 MXT  H283  C28  C27   110.83  3.000
 MXT  H282  C28  C27   108.91  3.000
 MXT  H281  C28  C27   114.55  3.000
 MXT  H293  C29  H292  107.54  3.000
 MXT  H293  C29  H291  108.46  3.000
 MXT  H292  C29  H291  107.56  3.000
 MXT  H293  C29  C27   113.07  3.000
 MXT  H292  C29  C27   109.24  3.000
 MXT  H291  C29  C27   110.77  3.000
 MXT  H112  C11  H111  107.23  3.000
 MXT  H112  C11  C13   109.02  3.000
 MXT  H111  C11  C13   109.07  3.000
 MXT  H112  C11  C12   113.17  3.000
 MXT  H111  C11  C12   113.16  3.000
 MXT  C13   C11  C12   105.08  3.000
 MXT  H122  C12  H121  107.19  3.000
 MXT  H122  C12  C11   113.22  3.000
 MXT  H121  C12  C11   113.22  3.000
 MXT  H122  C12  C14   109.12  3.000
 MXT  H121  C12  C14   109.10  3.000
 MXT  C11   C12  C14   104.90  3.000
 MXT  C11   C13  O12   126.36  3.000
 MXT  C11   C13  N1    108.61  3.000
 MXT  O12   C13  N1    125.02  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
 MXT  CONST_01  C12   C14  N1   C21  180.00   0.0  0
 MXT  CONST_02  C13   N1   C14  C12    0.00   0.0  0
 MXT  CONST_03  C21   N1   C14  O11    0.00   0.0  0
 MXT  CONST_04  C13   N1   C14  O11  180.00   0.0  0
 MXT  Var_01    C11   C12  C14  N1    -0.04  30.0  1
 MXT  Var_02    C12   C11  C13  N1    -0.11  30.0  1
 MXT  Var_03    C21   C22  C24  N2    51.10  30.0  1
 MXT  Var_04    C21   C23  C27  N2   -51.33  30.0  1
 MXT  Var_05    C11   C13  N1   C14    0.09  30.0  1
 MXT  Var_06    C13   C11  C12  C14    0.09  30.0  1
 MXT  Var_07    C27   N2   C24  C22  -49.62  30.0  1
 MXT  Var_08    C24   N2   C27  C23   49.74  30.0  1
 MXT  Var_09    H251  C25  C24  N2    43.42  30.0  3
 MXT  Var_10    H261  C26  C24  N2    66.94  30.0  3
 MXT  Var_11    H281  C28  C27  N2    78.67  30.0  3
 MXT  Var_12    H291  C29  C27  N2    58.57  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
 MXT  chir_01  C21  N1  C22  C23  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
 MXT  plan-1  N1   0.020
 MXT  plan-1  O12  0.020
 MXT  plan-1  C11  0.020
 MXT  plan-1  C13  0.020
 MXT  plan-2  N1   0.020
 MXT  plan-2  O11  0.020
 MXT  plan-2  C14  0.020
 MXT  plan-2  C21  0.020
 MXT  plan-2  C12  0.020
 MXT  plan-2  C13  0.020

