# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:25:09 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CCOCC3)c2C1=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
 M0V  M0V  7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione  ligand  44  23  .  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_M0V
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
 M0V  O1   O  O     0  -0.489  -4.9878   1.7065   0.6900
 M0V  C4   C  CR6   0   0.725  -4.0390   1.0315   0.3386
 M0V  N    N  NR6   0  -0.588  -3.9823  -0.3171   0.5878
 M0V  C    C  CH3   0  -0.534  -5.0549  -0.9913   1.3007
 M0V  N1   N  NR6   0  -0.603  -2.9585   1.5962  -0.3397
 M0V  C5   C  CH3   0  -0.531  -3.0075   3.0279  -0.6198
 M0V  C3   C  CR6   0   0.581  -1.8290   0.9265  -0.8170
 M0V  O    O  O     0  -0.470  -0.9570   1.5143  -1.4341
 M0V  C2   C  CR56  0   0.126  -1.8487  -0.4556  -0.4853
 M0V  N2   N  NR5   0  -0.469  -0.9701  -1.4853  -0.7333
 M0V  C6   C  CR15  0   0.134  -1.5176  -2.5750  -0.1839
 M0V  N3   N  N     0  -0.473  -2.6915  -2.3478   0.3799
 M0V  C1   C  CR56  0   0.439  -2.8906  -1.0325   0.1909
 M0V  C7   C  CH2   0  -0.326   0.3578  -1.3926  -1.3005
 M0V  C8   C  CH1   0  -0.004   1.3554  -0.8392  -0.2816
 M0V  O3   O  OH1   0  -0.650   1.3572  -1.6046   0.8947
 M0V  C9   C  CH2   0  -0.301   2.7319  -0.7407  -0.9302
 M0V  N4   N  NT    0  -0.420   3.7481  -0.2451  -0.0287
 M0V  C13  C  CH2   0  -0.303   5.0837  -0.4927  -0.5400
 M0V  C12  C  CH2   0  -0.188   6.1211  -0.0167   0.4582
 M0V  O2   O  O2    0  -0.485   5.9609   1.3518   0.7592
 M0V  C11  C  CH2   0  -0.184   4.6659   1.6082   1.2536
 M0V  C10  C  CH2   0  -0.313   3.5926   1.1651   0.2778
 M0V  H1   H  HCH3  0   0.271  -5.9250  -0.3473   1.3420
 M0V  H2   H  HCH3  0   0.260  -5.3173  -1.9081   0.7791
 M0V  H3   H  HCH3  0   0.258  -4.7450  -1.2381   2.3153
 M0V  H4   H  HCH3  0   0.269  -3.8132   3.4785  -0.0551
 M0V  H5   H  HCH3  0   0.256  -2.0703   3.4956  -0.3298
 M0V  H6   H  HCH3  0   0.255  -3.1771   3.2064  -1.6805
 M0V  H7   H  HCR5  0   0.299  -1.0293  -3.5368  -0.2211
 M0V  H8   H  HCH2  0   0.278   0.6493  -2.3957  -1.6167
 M0V  H9   H  HCH2  0   0.279   0.3218  -0.7629  -2.1877
 M0V  H10  H  HCH1  0   0.247   1.0134   0.1586   0.0088
 M0V  H11  H  HOH1  0   0.447   1.8760  -2.4027   0.7452
 M0V  H12  H  HCH2  0   0.244   3.0343  -1.7409  -1.2616
 M0V  H13  H  HCH2  0   0.211   2.6528  -0.1272  -1.8443
 M0V  H15  H  HCH2  0   0.243   5.2172  -1.5655  -0.7013
 M0V  H16  H  HCH2  0   0.197   5.2552   0.0041  -1.5109
 M0V  H17  H  HCH2  0   0.200   6.0513  -0.6237   1.3724
 M0V  H18  H  HCH2  0   0.236   7.1235  -0.1461   0.0471
 M0V  H19  H  HCH2  0   0.200   4.5117   1.0979   2.2150
 M0V  H20  H  HCH2  0   0.236   4.5895   2.6824   1.4288
 M0V  H21  H  HCH2  0   0.199   3.6378   1.7863  -0.6339
 M0V  H22  H  HCH2  0   0.244   2.6197   1.3478   0.7386

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
 M0V  N3   C6   aromatic  1.322  0.020  1.322
 M0V  N3   C1   aromatic  1.344  0.020  1.344
 M0V  C    N    single    1.454  0.020  1.454
 M0V  C6   N2   aromatic  1.338  0.020  1.338
 M0V  C1   N    single    1.364  0.020  1.364
 M0V  C1   C2   aromatic  1.369  0.020  1.369
 M0V  N    C4   single    1.373  0.020  1.373
 M0V  N2   C2   aromatic  1.376  0.020  1.376
 M0V  N2   C7   single    1.447  0.020  1.447
 M0V  C2   C3   single    1.422  0.020  1.422
 M0V  C7   C8   single    1.530  0.020  1.530
 M0V  C4   O1   double    1.216  0.020  1.216
 M0V  C4   N1   single    1.395  0.020  1.395
 M0V  C3   N1   single    1.397  0.020  1.397
 M0V  C3   O    double    1.219  0.020  1.219
 M0V  N1   C5   single    1.460  0.020  1.460
 M0V  C9   C8   single    1.525  0.020  1.525
 M0V  C9   N4   single    1.446  0.020  1.446
 M0V  C8   O3   single    1.403  0.020  1.403
 M0V  N4   C10  single    1.451  0.020  1.451
 M0V  N4   C13  single    1.451  0.020  1.451
 M0V  C10  C11  single    1.517  0.020  1.517
 M0V  C13  C12  single    1.516  0.020  1.516
 M0V  C11  O2   single    1.410  0.020  1.410
 M0V  C12  O2   single    1.410  0.020  1.410
 M0V  C    H1   single    0.970  0.020  1.090
 M0V  C    H2   single    0.970  0.020  1.090
 M0V  C    H3   single    0.970  0.020  1.090
 M0V  C5   H4   single    0.970  0.020  1.090
 M0V  C5   H5   single    0.970  0.020  1.090
 M0V  C5   H6   single    0.970  0.020  1.090
 M0V  C6   H7   single    0.930  0.020  1.080
 M0V  C7   H8   single    0.970  0.020  1.090
 M0V  C7   H9   single    0.970  0.020  1.090
 M0V  C8   H10  single    0.970  0.020  1.090
 M0V  O3   H11  single    0.850  0.020  0.980
 M0V  C9   H12  single    0.970  0.020  1.090
 M0V  C9   H13  single    0.970  0.020  1.090
 M0V  C13  H15  single    0.970  0.020  1.090
 M0V  C13  H16  single    0.970  0.020  1.090
 M0V  C12  H17  single    0.970  0.020  1.090
 M0V  C12  H18  single    0.970  0.020  1.090
 M0V  C11  H19  single    0.970  0.020  1.090
 M0V  C11  H20  single    0.970  0.020  1.090
 M0V  C10  H21  single    0.970  0.020  1.090
 M0V  C10  H22  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
 M0V  N1   C4   N    117.00  3.000
 M0V  N1   C4   O1   121.33  3.000
 M0V  N    C4   O1   121.67  3.000
 M0V  C1   N    C    119.33  3.000
 M0V  C1   N    C4   119.70  3.000
 M0V  C    N    C4   120.95  3.000
 M0V  H3   C    H2   108.94  3.000
 M0V  H3   C    H1   109.13  3.000
 M0V  H2   C    H1   109.01  3.000
 M0V  H3   C    N    110.61  3.000
 M0V  H2   C    N    109.51  3.000
 M0V  H1   C    N    109.61  3.000
 M0V  C3   N1   C5   115.58  3.000
 M0V  C5   N1   C4   117.66  3.000
 M0V  C3   N1   C4   126.74  3.000
 M0V  H6   C5   H5   108.88  3.000
 M0V  H6   C5   H4   108.91  3.000
 M0V  H5   C5   H4   108.88  3.000
 M0V  H6   C5   N1   110.67  3.000
 M0V  H5   C5   N1   110.00  3.000
 M0V  H4   C5   N1   109.47  3.000
 M0V  C2   C3   O    126.63  3.000
 M0V  O    C3   N1   121.33  3.000
 M0V  C2   C3   N1   112.03  3.000
 M0V  C1   C2   N2   105.04  3.000
 M0V  N2   C2   C3   132.58  3.000
 M0V  C1   C2   C3   122.37  3.000
 M0V  C7   N2   C6   126.07  3.000
 M0V  C7   N2   C2   127.49  3.000
 M0V  C6   N2   C2   105.92  3.000
 M0V  H7   C6   N3   124.72  3.000
 M0V  H7   C6   N2   121.78  3.000
 M0V  N3   C6   N2   113.49  3.000
 M0V  C1   N3   C6   103.87  3.000
 M0V  N3   C1   C2   111.66  3.000
 M0V  C2   C1   N    122.11  3.000
 M0V  N3   C1   N    126.22  3.000
 M0V  H9   C7   H8   107.72  3.000
 M0V  H9   C7   C8   110.80  3.000
 M0V  H8   C7   C8   110.57  3.000
 M0V  H9   C7   N2   109.04  3.000
 M0V  H8   C7   N2   107.45  3.000
 M0V  C8   C7   N2   111.14  3.000
 M0V  H10  C8   C9   109.65  3.000
 M0V  H10  C8   O3   105.98  3.000
 M0V  C9   C8   O3   112.99  3.000
 M0V  H10  C8   C7   107.63  3.000
 M0V  O3   C8   C7   111.21  3.000
 M0V  C9   C8   C7   109.19  3.000
 M0V  H11  O3   C8   108.81  3.000
 M0V  H13  C9   H12  106.05  3.000
 M0V  H13  C9   N4   112.10  3.000
 M0V  H12  C9   N4   107.90  3.000
 M0V  H13  C9   C8   108.87  3.000
 M0V  H12  C9   C8   108.59  3.000
 M0V  N4   C9   C8   113.04  3.000
 M0V  C10  N4   C13  109.80  3.000
 M0V  C13  N4   C9   111.63  3.000
 M0V  C10  N4   C9   112.91  3.000
 M0V  H16  C13  H15  107.04  3.000
 M0V  H16  C13  C12  109.35  3.000
 M0V  H15  C13  C12  108.76  3.000
 M0V  H16  C13  N4   112.08  3.000
 M0V  H15  C13  N4   109.38  3.000
 M0V  C12  C13  N4   110.12  3.000
 M0V  H18  C12  H17  107.82  3.000
 M0V  H18  C12  O2   107.45  3.000
 M0V  H17  C12  O2   110.55  3.000
 M0V  H18  C12  C13  110.08  3.000
 M0V  H17  C12  C13  109.30  3.000
 M0V  O2   C12  C13  111.56  3.000
 M0V  C11  O2   C12  110.83  3.000
 M0V  H20  C11  H19  107.87  3.000
 M0V  H20  C11  C10  109.96  3.000
 M0V  H19  C11  C10  109.13  3.000
 M0V  H20  C11  O2   107.44  3.000
 M0V  H19  C11  O2   110.55  3.000
 M0V  C10  C11  O2   111.80  3.000
 M0V  H22  C10  H21  106.91  3.000
 M0V  H22  C10  C11  108.06  3.000
 M0V  H21  C10  C11  109.75  3.000
 M0V  H22  C10  N4   110.32  3.000
 M0V  H21  C10  N4   111.59  3.000
 M0V  C11  C10  N4   110.11  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
 M0V  CONST_01  C6   N3   C1   C2     0.00   0.0  0
 M0V  CONST_02  N3   C6   N2   C2     0.00   0.0  0
 M0V  CONST_03  C1   N3   C6   N2     0.00   0.0  0
 M0V  CONST_04  N3   C1   C2   N2     0.00   0.0  0
 M0V  CONST_05  C1   C2   N2   C6     0.00   0.0  0
 M0V  CONST_06  C2   C3   N1   C4     0.00   0.0  0
 M0V  CONST_07  C3   N1   C4   N      0.00   0.0  0
 M0V  CONST_08  C1   N    C4   N1     0.00   0.0  0
 M0V  CONST_09  C7   N2   C2   C3     0.00   0.0  0
 M0V  CONST_10  C7   N2   C6   N3   180.00   0.0  0
 M0V  CONST_11  C7   N2   C2   C1   180.00   0.0  0
 M0V  CONST_12  C1   N    C4   O1   180.00   0.0  0
 M0V  CONST_13  C3   N1   C4   O1   180.00   0.0  0
 M0V  CONST_14  O    C3   N1   C4   180.00   0.0  0
 M0V  CONST_15  C5   N1   C4   N    180.00   0.0  0
 M0V  CONST_16  N1   C4   N    C    180.00   0.0  0
 M0V  CONST_17  C2   C3   N1   C5   180.00   0.0  0
 M0V  CONST_18  H7   C6   N2   C2   180.00   0.0  0
 M0V  CONST_19  C    N    C4   O1     0.00   0.0  0
 M0V  CONST_20  C5   N1   C4   O1     0.00   0.0  0
 M0V  CONST_21  O    C3   N1   C5     0.00   0.0  0
 M0V  Var_01    O2   C11  C10  N4    56.84  30.0  1
 M0V  Var_02    O2   C12  C13  N4   -57.31  30.0  1
 M0V  Var_03    C11  C10  N4   C13  -56.23  30.0  1
 M0V  Var_04    C10  N4   C13  C12   56.53  30.0  1
 M0V  Var_05    C10  C11  O2   C12  -57.01  30.0  1
 M0V  Var_06    C8   C7   N2   C2    74.81  30.0  2
 M0V  Var_07    H1   C    N    C4    14.29  30.0  3
 M0V  Var_08    H4   C5   N1   C4    12.09  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
 M0V  chir_01  C8  C7  C9  O3  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
 M0V  plan-1  O1  0.020
 M0V  plan-1  C4  0.020
 M0V  plan-1  N   0.020
 M0V  plan-1  C   0.020
 M0V  plan-1  N1  0.020
 M0V  plan-1  C5  0.020
 M0V  plan-1  C3  0.020
 M0V  plan-1  O   0.020
 M0V  plan-1  C2  0.020
 M0V  plan-1  N2  0.020
 M0V  plan-1  C6  0.020
 M0V  plan-1  N3  0.020
 M0V  plan-1  C1  0.020
 M0V  plan-1  C7  0.020
 M0V  plan-1  H7  0.020

