# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:46:45 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCC(=O)N1COCN2C(=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
 MZH  MZH  1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione  ligand  29  17  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MZH
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
 MZH  N1    N  NT    0  -0.550  -2.0310   0.0475   0.3694
 MZH  C1    C  C     0   0.566  -3.0488   0.9629   0.1681
 MZH  O1    O  O     0  -0.428  -2.9625   2.1346   0.4363
 MZH  C2    C  CH2   0  -0.590  -4.2318   0.2357  -0.4138
 MZH  N2    N  NT    0  -0.550   2.0490   0.0660  -0.3657
 MZH  C3    C  CH2   0  -0.590  -3.7826  -1.2137  -0.5394
 MZH  C4    C  C     0   0.558  -2.3770  -1.2430   0.0031
 MZH  O3    O  O     0  -0.419  -1.6546  -2.2000   0.1152
 MZH  C5    C  CH2   0  -0.071  -0.7507   0.4336   0.9185
 MZH  O4    O  O2    0  -0.467   0.0034   1.1710   0.0001
 MZH  C6    C  C     0   0.558   2.4092  -1.2191   0.0063
 MZH  C7    C  CH2   0  -0.590   3.8154  -1.1724   0.5463
 MZH  C8    C  CH2   0  -0.590   4.2509   0.2799   0.4078
 MZH  C9    C  C     0   0.566   3.0582   0.9924  -0.1723
 MZH  C10   C  CH2   0  -0.071   0.7638   0.4359  -0.9147
 MZH  H2    H  HCH2  0   0.304  -5.0866   0.3601   0.2516
 MZH  H3    H  HCH2  0   0.304  -4.4021  -1.9064   0.0301
 MZH  H5    H  HCH2  0   0.274  -0.9204   1.0763   1.7799
 MZH  H5A   H  HCH2  0   0.267  -0.2462  -0.4736   1.2555
 MZH  H7    H  HCH2  0   0.304   3.8060  -1.5167   1.5810
 MZH  H8    H  HCH2  0   0.304   4.5187   0.7414   1.3583
 MZH  H10   H  HCH2  0   0.274   0.9255   1.0753  -1.7801
 MZH  H10A  H  HCH2  0   0.267   0.2684  -0.4789  -1.2450
 MZH  H9    H  HCH2  0   0.304  -4.4970   0.6875  -1.3698
 MZH  H101  H  HCH2  0   0.304  -3.7684  -1.5664  -1.5713
 MZH  H11   H  HCH2  0   0.304   4.4407  -1.8644  -0.0176
 MZH  H12   H  HCH2  0   0.305   5.1003   0.4063  -0.2641
 MZH  O5    O  O     0  -0.428   2.9595   2.1618  -0.4466
 MZH  O2    O  O     0  -0.419   1.6963  -2.1839  -0.0999

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
 MZH  N1   C4    single  1.385  0.020  1.385
 MZH  N1   C1    single  1.384  0.020  1.384
 MZH  C1   O1    double  1.205  0.020  1.205
 MZH  C1   C2    single  1.506  0.020  1.506
 MZH  O2   C6    double  1.204  0.020  1.204
 MZH  C2   H2    single  0.970  0.020  1.090
 MZH  N2   C10   single  1.446  0.020  1.446
 MZH  C3   C2    single  1.523  0.020  1.523
 MZH  C3   H3    single  0.970  0.020  1.090
 MZH  C4   C3    single  1.507  0.020  1.507
 MZH  O3   C4    double  1.204  0.020  1.204
 MZH  C5   N1    single  1.446  0.020  1.446
 MZH  C5   H5    single  0.970  0.020  1.090
 MZH  C5   H5A   single  0.970  0.020  1.090
 MZH  O4   C5    single  1.398  0.020  1.398
 MZH  C6   N2    single  1.386  0.020  1.386
 MZH  C7   C6    single  1.507  0.020  1.507
 MZH  C7   C8    single  1.523  0.020  1.523
 MZH  C7   H7    single  0.970  0.020  1.090
 MZH  C8   C9    single  1.506  0.020  1.506
 MZH  C8   H8    single  0.970  0.020  1.090
 MZH  C9   N2    single  1.384  0.020  1.384
 MZH  C9   O5    double  1.205  0.020  1.205
 MZH  C10  O4    single  1.398  0.020  1.398
 MZH  C10  H10   single  0.970  0.020  1.090
 MZH  C10  H10A  single  0.970  0.020  1.090
 MZH  C2   H9    single  0.970  0.020  1.090
 MZH  C3   H101  single  0.970  0.020  1.090
 MZH  C7   H11   single  0.970  0.020  1.090
 MZH  C8   H12   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
 MZH  C5    N1   C4   124.78  3.000
 MZH  C5    N1   C1   122.01  3.000
 MZH  C4    N1   C1   113.21  3.000
 MZH  C2    C1   O1   127.73  3.000
 MZH  C2    C1   N1   108.34  3.000
 MZH  O1    C1   N1   123.93  3.000
 MZH  H9    C2   H2   107.29  3.000
 MZH  H9    C2   C3   113.20  3.000
 MZH  H2    C2   C3   112.97  3.000
 MZH  H9    C2   C1   109.26  3.000
 MZH  C3    C2   C1   105.06  3.000
 MZH  H2    C2   C1   108.97  3.000
 MZH  C10   N2   C9   122.02  3.000
 MZH  C9    N2   C6   113.20  3.000
 MZH  C10   N2   C6   124.78  3.000
 MZH  H101  C3   H3   107.23  3.000
 MZH  H101  C3   C4   108.80  3.000
 MZH  H3    C3   C4   109.25  3.000
 MZH  H101  C3   C2   112.94  3.000
 MZH  C4    C3   C2   105.31  3.000
 MZH  H3    C3   C2   113.21  3.000
 MZH  O3    C4   C3   127.48  3.000
 MZH  O3    C4   N1   124.46  3.000
 MZH  C3    C4   N1   108.06  3.000
 MZH  H5A   C5   H5   108.58  3.000
 MZH  H5A   C5   O4   113.07  3.000
 MZH  H5    C5   O4   107.01  3.000
 MZH  O4    C5   N1   111.65  3.000
 MZH  H5A   C5   N1   107.74  3.000
 MZH  H5    C5   N1   108.68  3.000
 MZH  C10   O4   C5   116.46  3.000
 MZH  C7    C6   N2   108.06  3.000
 MZH  C7    C6   O2   127.50  3.000
 MZH  N2    C6   O2   124.44  3.000
 MZH  H11   C7   H7   107.18  3.000
 MZH  H11   C7   C8   113.23  3.000
 MZH  H7    C7   C8   112.95  3.000
 MZH  H11   C7   C6   109.29  3.000
 MZH  H7    C7   C6   108.79  3.000
 MZH  C8    C7   C6   105.30  3.000
 MZH  H12   C8   H8   107.27  3.000
 MZH  H12   C8   C9   108.96  3.000
 MZH  H8    C8   C9   109.28  3.000
 MZH  H12   C8   C7   112.92  3.000
 MZH  H8    C8   C7   113.25  3.000
 MZH  C9    C8   C7   105.06  3.000
 MZH  C8    C9   O5   127.72  3.000
 MZH  O5    C9   N2   123.93  3.000
 MZH  C8    C9   N2   108.35  3.000
 MZH  H10A  C10  H10  108.62  3.000
 MZH  H10A  C10  O4   113.06  3.000
 MZH  H10   C10  O4   106.99  3.000
 MZH  H10A  C10  N2   107.70  3.000
 MZH  H10   C10  N2   108.68  3.000
 MZH  O4    C10  N2   111.69  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
 MZH  CONST_01  C4   N1  C1   C2    0.00   0.0  0
 MZH  CONST_02  C9   N2  C6   C7    0.00   0.0  0
 MZH  CONST_03  C4   N1  C1   O1  180.00   0.0  0
 MZH  CONST_04  C9   N2  C6   O2  180.00   0.0  0
 MZH  CONST_05  C5   N1  C1   C2  180.00   0.0  0
 MZH  CONST_06  C10  N2  C6   C7  180.00   0.0  0
 MZH  CONST_07  C5   N1  C1   O1    0.00   0.0  0
 MZH  CONST_08  C10  N2  C6   O2    0.00   0.0  0
 MZH  Var_01    C2   C3  C4   N1   -1.46  30.0  1
 MZH  Var_02    C3   C2  C1   N1   -0.41  30.0  1
 MZH  Var_03    C3   C4  N1   C1    1.29  30.0  1
 MZH  Var_04    C4   C3  C2   C1    1.11  30.0  1
 MZH  Var_05    C8   C7  C6   N2   -1.68  30.0  1
 MZH  Var_06    C7   C8  C9   N2   -0.62  30.0  1
 MZH  Var_07    C8   C9  N2   C6   -0.47  30.0  1
 MZH  Var_08    C9   C8  C7   C6    1.36  30.0  1
 MZH  Var_09    O4   C5  N1   C1  -72.01  30.0  2
 MZH  Var_10    C6   N2  C10  O4  108.53  30.0  2

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
 MZH  plan-1  N1   0.020
 MZH  plan-1  C3   0.020
 MZH  plan-1  C4   0.020
 MZH  plan-1  O3   0.020
 MZH  plan-2  N2   0.020
 MZH  plan-2  C8   0.020
 MZH  plan-2  C9   0.020
 MZH  plan-2  O5   0.020
 MZH  plan-3  N1   0.020
 MZH  plan-3  C1   0.020
 MZH  plan-3  O1   0.020
 MZH  plan-3  C2   0.020
 MZH  plan-3  C4   0.020
 MZH  plan-3  C5   0.020
 MZH  plan-4  N2   0.020
 MZH  plan-4  C6   0.020
 MZH  plan-4  C7   0.020
 MZH  plan-4  C9   0.020
 MZH  plan-4  C10  0.020
 MZH  plan-4  O2   0.020

