# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:08:33 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 4-methyl-5-{(2Z)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl}-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(N)sc1C2=NC(N=CC2)=Nc3ccc(cc3)N4CCOCC4
#
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
 MTZ  MTZ  4-methyl-5-{(2Z)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl}-1,3-thiazol-2-amine  ligand  46  26  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MTZ
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
 MTZ  C14   C  CH2   0  -0.321  -6.4134   1.1798  -0.2175
 MTZ  C15   C  CH2   0  -0.189  -7.8500   0.8964   0.1740
 MTZ  O     O  O2    0  -0.481  -8.3508  -0.2519  -0.4701
 MTZ  C16   C  CH2   0  -0.185  -7.5626  -1.3715  -0.1411
 MTZ  C17   C  CH2   0  -0.328  -6.1109  -1.1866  -0.5423
 MTZ  N5    N  NT    0  -0.520  -5.5724   0.0212   0.0523
 MTZ  C11   C  CR6   0   0.358  -4.1907   0.2042   0.0132
 MTZ  C12   C  CR16  0  -0.330  -3.5987   1.3397   0.5881
 MTZ  C13   C  CR16  0  -0.297  -2.2295   1.5192   0.5747
 MTZ  C10   C  CR16  0  -0.360  -3.3266  -0.7288  -0.5743
 MTZ  C9    C  CR16  0  -0.265  -1.9502  -0.5616  -0.5506
 MTZ  C8    C  CR6   0   0.204  -1.3647   0.5630   0.0324
 MTZ  N4    N  N     0  -0.451  -0.0055   0.8519   0.0275
 MTZ  C5    C  C     0   0.433   0.8988  -0.0179   0.2699
 MTZ  N2    N  N     0  -0.450   2.2074   0.4117   0.1548
 MTZ  N3    N  N     0  -0.389   0.5770  -1.3151   0.6959
 MTZ  C6    C  C1    0  -0.002   1.5091  -2.1731   0.7495
 MTZ  C7    C  CH2   0  -0.603   2.9232  -1.9136   0.3789
 MTZ  C4    C  C     0   0.242   3.1694  -0.4448   0.1944
 MTZ  C3    C  CR5   0  -0.335   4.5237  -0.0028   0.0404
 MTZ  S     S  S2    0   0.175   5.8633  -1.1295   0.1254
 MTZ  C1    C  CR5   0   0.372   5.0196   1.2621  -0.2121
 MTZ  C2    C  CH3   0  -0.725   4.2085   2.5016  -0.3683
 MTZ  N1    N  N     0  -0.446   6.3631   1.3541  -0.3260
 MTZ  C     C  CR5   0   0.328   6.9462   0.1891  -0.1727
 MTZ  N     N  NH2   0  -0.812   8.2620   0.0084  -0.2361
 MTZ  H141  H  HCH2  0   0.257  -6.0789   2.0414   0.3574
 MTZ  H142  H  HCH2  0   0.221  -6.3641   1.4594  -1.2802
 MTZ  H151  H  HCH2  0   0.242  -8.4787   1.7396  -0.1151
 MTZ  H152  H  HCH2  0   0.205  -7.9153   0.7822   1.2655
 MTZ  H161  H  HCH2  0   0.243  -7.9767  -2.2344  -0.6642
 MTZ  H162  H  HCH2  0   0.205  -7.6158  -1.5717   0.9384
 MTZ  H171  H  HCH2  0   0.218  -6.0241  -1.1750  -1.6398
 MTZ  H172  H  HCH2  0   0.255  -5.5590  -2.0557  -0.1809
 MTZ  H12   H  HCR6  0   0.259  -4.2059   2.0984   1.0633
 MTZ  H13   H  HCR6  0   0.248  -1.8098   2.4160   1.0140
 MTZ  H10   H  HCR6  0   0.266  -3.7135  -1.6065  -1.0723
 MTZ  H9    H  HCR6  0   0.251  -1.3338  -1.3075  -1.0335
 MTZ  H6    H  H     0   0.278   1.2619  -3.1704   1.1049
 MTZ  H7C1  H  HCH2  0   0.325   3.1656  -2.4607  -0.5406
 MTZ  H7C2  H  HCH2  0   0.304   3.5727  -2.3401   1.1499
 MTZ  H2C1  H  HCH3  0   0.257   3.4166   2.3664  -1.1026
 MTZ  H2C2  H  HCH3  0   0.255   3.7160   2.7684   0.5670
 MTZ  H2C3  H  HCH3  0   0.247   4.8499   3.3256  -0.6733
 MTZ  HN1   H  HNH2  0   0.419   8.8598   0.7943  -0.4302
 MTZ  HN2   H  HNH2  0   0.423   8.6908  -0.8925  -0.1176

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
 MTZ  C14  C15   single    1.516  0.020  1.516
 MTZ  C14  N5    single    1.457  0.020  1.457
 MTZ  C14  H141  single    0.970  0.020  1.090
 MTZ  C14  H142  single    0.970  0.020  1.090
 MTZ  C15  O     single    1.409  0.020  1.409
 MTZ  C15  H151  single    0.970  0.020  1.090
 MTZ  C15  H152  single    0.970  0.020  1.090
 MTZ  O    C16   single    1.408  0.020  1.408
 MTZ  C16  C17   single    1.517  0.020  1.517
 MTZ  C16  H161  single    0.970  0.020  1.090
 MTZ  C16  H162  single    0.970  0.020  1.090
 MTZ  C17  N5    single    1.450  0.020  1.450
 MTZ  C17  H171  single    0.970  0.020  1.090
 MTZ  C17  H172  single    0.970  0.020  1.090
 MTZ  N5   C11   single    1.394  0.020  1.394
 MTZ  C11  C12   aromatic  1.404  0.020  1.404
 MTZ  C11  C10   aromatic  1.401  0.020  1.401
 MTZ  C12  C13   aromatic  1.381  0.020  1.381
 MTZ  C12  H12   single    0.930  0.020  1.080
 MTZ  C13  C8    aromatic  1.399  0.020  1.399
 MTZ  C13  H13   single    0.930  0.020  1.080
 MTZ  C10  C9    aromatic  1.387  0.020  1.387
 MTZ  C10  H10   single    0.930  0.020  1.080
 MTZ  C9   C8    aromatic  1.396  0.020  1.396
 MTZ  C9   H9    single    0.930  0.020  1.080
 MTZ  C8   N4    single    1.390  0.020  1.390
 MTZ  N4   C5    double    1.278  0.020  1.278
 MTZ  C5   N2    single    1.382  0.020  1.382
 MTZ  C5   N3    single    1.403  0.020  1.403
 MTZ  N2   C4    double    1.289  0.020  1.289
 MTZ  N3   C6    double    1.268  0.020  1.268
 MTZ  C6   C7    single    1.485  0.020  1.485
 MTZ  C6   H6    single    0.930  0.020  1.080
 MTZ  C7   C4    single    1.501  0.020  1.501
 MTZ  C7   H7C1  single    0.970  0.020  1.090
 MTZ  C7   H7C2  single    0.970  0.020  1.090
 MTZ  C4   C3    single    1.433  0.020  1.433
 MTZ  C3   S     aromatic  1.752  0.020  1.752
 MTZ  C3   C1    aromatic  1.382  0.020  1.382
 MTZ  S    C     aromatic  1.732  0.020  1.732
 MTZ  C1   C2    single    1.489  0.020  1.489
 MTZ  C1   N1    aromatic  1.351  0.020  1.351
 MTZ  C2   H2C1  single    0.970  0.020  1.090
 MTZ  C2   H2C2  single    0.970  0.020  1.090
 MTZ  C2   H2C3  single    0.970  0.020  1.090
 MTZ  N1   C     aromatic  1.312  0.020  1.312
 MTZ  C    N     single    1.330  0.020  1.330
 MTZ  N    HN1   single    0.860  0.020  1.020
 MTZ  N    HN2   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
 MTZ  H142  C14  H141  107.17  3.000
 MTZ  H142  C14  N5    110.80  3.000
 MTZ  H141  C14  N5    110.75  3.000
 MTZ  H142  C14  C15   109.85  3.000
 MTZ  H141  C14  C15   107.63  3.000
 MTZ  N5    C14  C15   110.53  3.000
 MTZ  H152  C15  H151  108.01  3.000
 MTZ  H152  C15  O     110.38  3.000
 MTZ  H151  C15  O     107.70  3.000
 MTZ  H152  C15  C14   109.40  3.000
 MTZ  H151  C15  C14   109.47  3.000
 MTZ  O     C15  C14   111.79  3.000
 MTZ  C16   O    C15   110.02  3.000
 MTZ  H162  C16  H161  107.98  3.000
 MTZ  H162  C16  C17   109.16  3.000
 MTZ  H161  C16  C17   109.43  3.000
 MTZ  H162  C16  O     110.32  3.000
 MTZ  H161  C16  O     107.72  3.000
 MTZ  C17   C16  O     112.13  3.000
 MTZ  H172  C17  H171  107.38  3.000
 MTZ  H172  C17  N5    109.86  3.000
 MTZ  H171  C17  N5    111.77  3.000
 MTZ  H172  C17  C16   107.41  3.000
 MTZ  H171  C17  C16   109.89  3.000
 MTZ  N5    C17  C16   110.39  3.000
 MTZ  C11   N5   C17   117.77  3.000
 MTZ  C11   N5   C14   117.55  3.000
 MTZ  C17   N5   C14   111.84  3.000
 MTZ  C10   C11  C12   116.77  3.000
 MTZ  C10   C11  N5    122.39  3.000
 MTZ  C12   C11  N5    120.84  3.000
 MTZ  H12   C12  C13   118.00  3.000
 MTZ  H12   C12  C11   120.71  3.000
 MTZ  C13   C12  C11   121.29  3.000
 MTZ  H13   C13  C8    118.93  3.000
 MTZ  H13   C13  C12   119.20  3.000
 MTZ  C8    C13  C12   121.86  3.000
 MTZ  H10   C10  C9    117.45  3.000
 MTZ  H10   C10  C11   120.89  3.000
 MTZ  C9    C10  C11   121.66  3.000
 MTZ  H9    C9   C8    120.21  3.000
 MTZ  H9    C9   C10   118.36  3.000
 MTZ  C8    C9   C10   121.38  3.000
 MTZ  N4    C8   C9    125.20  3.000
 MTZ  N4    C8   C13   117.65  3.000
 MTZ  C9    C8   C13   116.97  3.000
 MTZ  C5    N4   C8    123.37  3.000
 MTZ  N3    C5   N2    122.00  3.000
 MTZ  N3    C5   N4    121.64  3.000
 MTZ  N2    C5   N4    116.28  3.000
 MTZ  C4    N2   C5    119.85  3.000
 MTZ  C6    N3   C5    118.03  3.000
 MTZ  H6    C6   C7    117.29  3.000
 MTZ  H6    C6   N3    117.86  3.000
 MTZ  C7    C6   N3    124.84  3.000
 MTZ  H7C2  C7   H7C1  105.36  3.000
 MTZ  H7C2  C7   C4    111.75  3.000
 MTZ  H7C1  C7   C4    110.42  3.000
 MTZ  H7C2  C7   C6    108.73  3.000
 MTZ  H7C1  C7   C6    109.42  3.000
 MTZ  C4    C7   C6    110.98  3.000
 MTZ  C3    C4   C7    118.05  3.000
 MTZ  C3    C4   N2    119.82  3.000
 MTZ  C7    C4   N2    122.13  3.000
 MTZ  C1    C3   S     108.84  3.000
 MTZ  C1    C3   C4    129.88  3.000
 MTZ  S     C3   C4    121.26  3.000
 MTZ  C     S    C3     88.86  3.000
 MTZ  N1    C1   C2    118.41  3.000
 MTZ  N1    C1   C3    115.76  3.000
 MTZ  C2    C1   C3    125.83  3.000
 MTZ  H2C3  C2   H2C2  108.75  3.000
 MTZ  H2C3  C2   H2C1  109.50  3.000
 MTZ  H2C2  C2   H2C1  106.29  3.000
 MTZ  H2C3  C2   C1    109.79  3.000
 MTZ  H2C2  C2   C1    111.09  3.000
 MTZ  H2C1  C2   C1    111.32  3.000
 MTZ  C     N1   C1    111.81  3.000
 MTZ  N     C    N1    123.71  3.000
 MTZ  N     C    S     121.56  3.000
 MTZ  N1    C    S     114.73  3.000
 MTZ  HN2   N    HN1   118.00  3.000
 MTZ  HN2   N    C     122.59  3.000
 MTZ  HN1   N    C     119.40  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
 MTZ  CONST_01  C8    C13  C12  C11    0.00   0.0  0
 MTZ  CONST_02  C8    C9   C10  C11    0.00   0.0  0
 MTZ  CONST_03  C9    C10  C11  C12    0.00   0.0  0
 MTZ  CONST_04  C9    C8   C13  C12    0.00   0.0  0
 MTZ  CONST_05  C10   C11  C12  C13    0.00   0.0  0
 MTZ  CONST_06  C10   C9   C8   C13    0.00   0.0  0
 MTZ  CONST_07  N1    C    S    C3     0.00   0.0  0
 MTZ  CONST_08  C     N1   C1   C3     0.00   0.0  0
 MTZ  CONST_09  N1    C1   C3   S      0.00   0.0  0
 MTZ  CONST_10  C1    N1   C    S      0.00   0.0  0
 MTZ  CONST_11  C     S    C3   C1     0.00   0.0  0
 MTZ  CONST_12  C13   C12  C11  N5   180.00   0.0  0
 MTZ  CONST_13  C9    C10  C11  N5   180.00   0.0  0
 MTZ  CONST_14  C     S    C3   C4   180.00   0.0  0
 MTZ  CONST_15  N1    C1   C3   C4   180.00   0.0  0
 MTZ  CONST_16  C6    N3   C5   N2     0.00   0.0  0
 MTZ  CONST_17  C4    N2   C5   N3     0.00   0.0  0
 MTZ  CONST_18  N4    C8   C13  C12  180.00   0.0  0
 MTZ  CONST_19  N4    C8   C9   C10  180.00   0.0  0
 MTZ  CONST_20  C2    C1   C3   C4     0.00   0.0  0
 MTZ  CONST_21  N     C    S    C3   180.00   0.0  0
 MTZ  CONST_22  C2    C1   C3   S    180.00   0.0  0
 MTZ  CONST_23  N     C    N1   C1   180.00   0.0  0
 MTZ  CONST_24  C     N1   C1   C2   180.00   0.0  0
 MTZ  CONST_25  N2    C5   N4   C8   180.00   0.0  0
 MTZ  CONST_26  N3    C5   N4   C8     0.00   0.0  0
 MTZ  CONST_27  C4    N2   C5   N4   180.00   0.0  0
 MTZ  CONST_28  C6    N3   C5   N4   180.00   0.0  0
 MTZ  CONST_29  H12   C12  C11  N5     0.00   0.0  0
 MTZ  CONST_30  H10   C10  C11  N5     0.00   0.0  0
 MTZ  CONST_31  H13   C13  C12  C11  180.00   0.0  0
 MTZ  CONST_32  H9    C9   C10  C11  180.00   0.0  0
 MTZ  CONST_33  HN1   N    C    S    180.00   0.0  0
 MTZ  CONST_34  HN2   N    C    S      0.00   0.0  0
 MTZ  Var_01    C16   C17  N5   C14  -51.97  30.0  1
 MTZ  Var_02    C12   C11  N5   C14   42.52  30.0  2
 MTZ  Var_03    C17   N5   C14  C15   52.24  30.0  1
 MTZ  Var_04    C17   C16  O    C15  -59.06  30.0  1
 MTZ  Var_05    N5    C14  C15  O    -55.82  30.0  1
 MTZ  Var_06    N5    C17  C16  O     55.66  30.0  1
 MTZ  Var_07    C7    C4   N2   C5    -0.70  30.0  1
 MTZ  Var_08    C7    C6   N3   C5    -0.73  30.0  1
 MTZ  Var_09    C6    C7   C4   N2   -10.46  30.0  1
 MTZ  Var_10    S     C3   C4   N2   178.55  30.0  2
 MTZ  Var_11    C4    C7   C6   N3    11.33  30.0  1
 MTZ  Var_12    H151  C15  O    C16  179.35  30.0  1
 MTZ  Var_13    H2C1  C2   C1   C3   -52.06  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
 MTZ  plan-1  C4   0.020
 MTZ  plan-1  C3   0.020
 MTZ  plan-1  S    0.020
 MTZ  plan-1  C1   0.020
 MTZ  plan-1  C2   0.020
 MTZ  plan-1  N1   0.020
 MTZ  plan-1  C    0.020
 MTZ  plan-1  N    0.020
 MTZ  plan-2  N5   0.020
 MTZ  plan-2  C11  0.020
 MTZ  plan-2  C12  0.020
 MTZ  plan-2  C13  0.020
 MTZ  plan-2  C10  0.020
 MTZ  plan-2  C9   0.020
 MTZ  plan-2  C8   0.020
 MTZ  plan-2  N4   0.020
 MTZ  plan-2  H12  0.020
 MTZ  plan-2  H13  0.020
 MTZ  plan-2  H10  0.020
 MTZ  plan-2  H9   0.020
 MTZ  plan-3  C    0.020
 MTZ  plan-3  N    0.020
 MTZ  plan-3  HN1  0.020
 MTZ  plan-3  HN2  0.020
 MTZ  plan-4  C8   0.020
 MTZ  plan-4  N4   0.020
 MTZ  plan-4  C5   0.020
 MTZ  plan-4  N2   0.020
 MTZ  plan-4  N3   0.020
 MTZ  plan-4  C6   0.020
 MTZ  plan-4  C4   0.020

