# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 04:26:57 2021
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3
#
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
 DC7  DC7  4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol  ligand  44  22  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DC7
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
 DC7  C4   C  CR16  0  -0.317  -13.2881   4.6914   0.7155
 DC7  C5   C  CR16  0  -0.074  -13.9133   3.4887   1.0008
 DC7  C6   C  CR16  0  -0.074  -12.0416   2.2998   0.4904
 DC7  N1   N  N     0  -0.403  -13.3051   2.3112   0.8914
 DC7  C7   C  CH2   0  -0.346   -8.9151   3.0427   1.9050
 DC7  C8   C  CR5   0   0.055   -8.6860   1.9356   2.8820
 DC7  N2   N  N     0  -0.397   -8.0616   2.0271   4.0065
 DC7  C9   C  CR5   0   0.394   -8.0890   0.8444   4.7018
 DC7  C10  C  CR15  0  -0.594   -8.7531  -0.1607   4.0727
 DC7  C11  C  CT    0   0.129   -7.3970   0.7858   6.0381
 DC7  C12  C  CH2   0  -0.481   -5.8901   1.0296   5.8625
 DC7  N3   N  NH1   0  -0.632   -6.0678   0.5759   8.2671
 DC7  C13  C  CH2   0  -0.291   -5.1824   1.0924   7.2299
 DC7  C14  C  CH2   0  -0.287   -6.5926  -0.7306   7.8993
 DC7  C15  C  CH2   0  -0.472   -7.5766  -0.5760   6.7245
 DC7  O    O  OH1   0  -0.694   -7.9757   1.8166   6.8214
 DC7  S    S  S2    0   0.227   -9.3605   0.3773   2.5608
 DC7  N    N  NT    0  -0.429   -9.0873   2.5025   0.5741
 DC7  C    C  CH3   0  -0.526   -7.8194   2.1492  -0.0337
 DC7  C2   C  CR6   0  -0.016  -11.3141   3.4461   0.1752
 DC7  C3   C  CR16  0  -0.193  -11.9651   4.6653   0.2978
 DC7  H1   H  HCR6  0   0.271  -13.8230   5.6247   0.8254
 DC7  H2   H  HCR6  0   0.263  -14.9460   3.4731   1.3314
 DC7  H3   H  HCR6  0   0.256  -11.5673   1.3267   0.4126
 DC7  H4   H  HCH2  0   0.248   -8.0967   3.7729   1.9832
 DC7  H5   H  HCH2  0   0.281   -9.8286   3.5646   2.2044
 DC7  H6   H  HCR5  0   0.295   -8.9044  -1.1768   4.3998
 DC7  H7   H  HCH2  0   0.238   -5.4772   0.2186   5.2577
 DC7  H8   H  HCH2  0   0.250   -5.7228   1.9527   5.3058
 DC7  H9   H  HNH1  0   0.365   -5.5772   0.5263   9.1497
 DC7  H11  H  HCH2  0   0.216   -4.2393   0.5320   7.1779
 DC7  H12  H  HCH2  0   0.239   -4.9271   2.1225   7.4826
 DC7  H13  H  HCH2  0   0.244   -7.0992  -1.1614   8.7624
 DC7  H14  H  HCH2  0   0.208   -5.7872  -1.4277   7.6265
 DC7  H15  H  HCH2  0   0.243   -8.6102  -0.6666   7.0664
 DC7  H16  H  HCH2  0   0.236   -7.4073  -1.3834   6.0105
 DC7  H17  H  HOH1  0   0.445   -7.5365   1.7254   7.6872
 DC7  H19  H  HCH3  0   0.240   -7.2651   1.4741   0.6187
 DC7  H20  H  HCH3  0   0.242   -7.9914   1.6313  -0.9773
 DC7  H21  H  HCH3  0   0.209   -7.1816   3.0216  -0.2340
 DC7  H22  H  HCH2  0   0.263   -9.8748   2.8946  -1.2895
 DC7  H23  H  HCH2  0   0.228   -9.4679   4.3565  -0.4122
 DC7  H24  H  HCR6  0   0.269  -11.4431   5.5876   0.0723
 DC7  C1   C  CH2   0  -0.328   -9.8885   3.3456  -0.2934

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
 DC7  N1   C6   aromatic  1.326  0.020  1.326
 DC7  N1   C5   aromatic  1.330  0.020  1.330
 DC7  C6   C2   aromatic  1.394  0.020  1.394
 DC7  C5   C4   aromatic  1.385  0.020  1.385
 DC7  C2   C1   single    1.504  0.020  1.504
 DC7  C2   C3   aromatic  1.388  0.020  1.388
 DC7  C1   N    single    1.451  0.020  1.451
 DC7  C4   C3   aromatic  1.388  0.020  1.388
 DC7  C    N    single    1.450  0.020  1.450
 DC7  N    C7   single    1.447  0.020  1.447
 DC7  C7   C8   single    1.494  0.020  1.494
 DC7  S    C8   aromatic  1.728  0.020  1.728
 DC7  S    C10  aromatic  1.716  0.020  1.716
 DC7  C8   N2   aromatic  1.289  0.020  1.289
 DC7  N2   C9   aromatic  1.372  0.020  1.372
 DC7  C10  C9   aromatic  1.359  0.020  1.359
 DC7  C9   C11  single    1.506  0.020  1.506
 DC7  C12  C11  single    1.537  0.020  1.537
 DC7  C12  C13  single    1.541  0.020  1.541
 DC7  C11  O    single    1.418  0.020  1.418
 DC7  C11  C15  single    1.536  0.020  1.536
 DC7  C13  N3   single    1.458  0.020  1.458
 DC7  C15  C14  single    1.540  0.020  1.540
 DC7  N3   C14  single    1.455  0.020  1.455
 DC7  C4   H1   single    0.930  0.020  1.080
 DC7  C5   H2   single    0.930  0.020  1.080
 DC7  C6   H3   single    0.930  0.020  1.080
 DC7  C7   H4   single    0.970  0.020  1.090
 DC7  C7   H5   single    0.970  0.020  1.090
 DC7  C10  H6   single    0.930  0.020  1.080
 DC7  C12  H7   single    0.970  0.020  1.090
 DC7  C12  H8   single    0.970  0.020  1.090
 DC7  N3   H9   single    0.890  0.020  1.040
 DC7  C13  H11  single    0.970  0.020  1.090
 DC7  C13  H12  single    0.970  0.020  1.090
 DC7  C14  H13  single    0.970  0.020  1.090
 DC7  C14  H14  single    0.970  0.020  1.090
 DC7  C15  H15  single    0.970  0.020  1.090
 DC7  C15  H16  single    0.970  0.020  1.090
 DC7  O    H17  single    0.850  0.020  0.980
 DC7  C    H19  single    0.970  0.020  1.090
 DC7  C    H20  single    0.970  0.020  1.090
 DC7  C    H21  single    0.970  0.020  1.090
 DC7  C1   H22  single    0.970  0.020  1.090
 DC7  C1   H23  single    0.970  0.020  1.090
 DC7  C3   H24  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
 DC7  H1   C4   C3   121.23  3.000
 DC7  H1   C4   C5   120.35  3.000
 DC7  C3   C4   C5   118.42  3.000
 DC7  H2   C5   N1   116.61  3.000
 DC7  H2   C5   C4   120.33  3.000
 DC7  N1   C5   C4   123.06  3.000
 DC7  H3   C6   C2   119.54  3.000
 DC7  H3   C6   N1   116.48  3.000
 DC7  C2   C6   N1   123.98  3.000
 DC7  C6   N1   C5   117.93  3.000
 DC7  H5   C7   H4   106.57  3.000
 DC7  H5   C7   N    109.30  3.000
 DC7  H4   C7   N    113.70  3.000
 DC7  H5   C7   C8   107.62  3.000
 DC7  H4   C7   C8   109.35  3.000
 DC7  N    C7   C8   110.07  3.000
 DC7  S    C8   N2   114.53  3.000
 DC7  N2   C8   C7   126.29  3.000
 DC7  S    C8   C7   119.12  3.000
 DC7  C9   N2   C8   111.78  3.000
 DC7  C11  C9   C10  127.34  3.000
 DC7  C11  C9   N2   118.29  3.000
 DC7  C10  C9   N2   114.37  3.000
 DC7  H6   C10  S    120.88  3.000
 DC7  H6   C10  C9   128.69  3.000
 DC7  S    C10  C9   110.42  3.000
 DC7  O    C11  C15  110.49  3.000
 DC7  C15  C11  C12  107.84  3.000
 DC7  O    C11  C12  110.37  3.000
 DC7  C15  C11  C9   112.17  3.000
 DC7  O    C11  C9   105.92  3.000
 DC7  C12  C11  C9   110.06  3.000
 DC7  H8   C12  H7   106.72  3.000
 DC7  H8   C12  C13  110.36  3.000
 DC7  H7   C12  C13  110.36  3.000
 DC7  H8   C12  C11  110.05  3.000
 DC7  H7   C12  C11  108.42  3.000
 DC7  C13  C12  C11  110.82  3.000
 DC7  H9   N3   C14  110.59  3.000
 DC7  H9   N3   C13  110.10  3.000
 DC7  C14  N3   C13  110.93  3.000
 DC7  H12  C13  H11  106.97  3.000
 DC7  H12  C13  N3   108.17  3.000
 DC7  H11  C13  N3   111.99  3.000
 DC7  H12  C13  C12  110.58  3.000
 DC7  H11  C13  C12  109.36  3.000
 DC7  N3   C13  C12  109.75  3.000
 DC7  H14  C14  H13  106.65  3.000
 DC7  H14  C14  C15  110.02  3.000
 DC7  H13  C14  C15  110.29  3.000
 DC7  H14  C14  N3   111.58  3.000
 DC7  H13  C14  N3   108.81  3.000
 DC7  C15  C14  N3   109.45  3.000
 DC7  H16  C15  H15  106.87  3.000
 DC7  H16  C15  C14  109.01  3.000
 DC7  H15  C15  C14  110.94  3.000
 DC7  H16  C15  C11  110.22  3.000
 DC7  H15  C15  C11  108.91  3.000
 DC7  C14  C15  C11  110.81  3.000
 DC7  H17  O    C11  103.80  3.000
 DC7  C10  S    C8    88.90  3.000
 DC7  C1   N    C    111.95  3.000
 DC7  C    N    C7   111.88  3.000
 DC7  C1   N    C7   113.50  3.000
 DC7  H21  C    H20  108.11  3.000
 DC7  H21  C    H19  107.79  3.000
 DC7  H20  C    H19  107.70  3.000
 DC7  H21  C    N    112.99  3.000
 DC7  H20  C    N    109.92  3.000
 DC7  H19  C    N    110.16  3.000
 DC7  C3   C2   C1   122.07  3.000
 DC7  C3   C2   C6   117.24  3.000
 DC7  C1   C2   C6   120.68  3.000
 DC7  H24  C3   C2   120.24  3.000
 DC7  H24  C3   C4   120.39  3.000
 DC7  C2   C3   C4   119.37  3.000
 DC7  H23  C1   H22  105.99  3.000
 DC7  H23  C1   C2   109.53  3.000
 DC7  H22  C1   C2   108.86  3.000
 DC7  H23  C1   N    112.77  3.000
 DC7  H22  C1   N    107.34  3.000
 DC7  C2   C1   N    112.08  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
 DC7  CONST_01  C6   N1   C5   C4     0.00   0.0  0
 DC7  CONST_02  C6   C2   C3   C4     0.00   0.0  0
 DC7  CONST_03  C2   C6   N1   C5     0.00   0.0  0
 DC7  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 DC7  CONST_05  C3   C2   C6   N1     0.00   0.0  0
 DC7  CONST_06  C3   C4   C5   N1     0.00   0.0  0
 DC7  CONST_07  C9   C10  S    C8     0.00   0.0  0
 DC7  CONST_08  C10  C9   N2   C8     0.00   0.0  0
 DC7  CONST_09  C10  S    C8   N2     0.00   0.0  0
 DC7  CONST_10  S    C10  C9   N2     0.00   0.0  0
 DC7  CONST_11  S    C8   N2   C9     0.00   0.0  0
 DC7  CONST_12  C11  C9   N2   C8   180.00   0.0  0
 DC7  CONST_13  S    C10  C9   C11  180.00   0.0  0
 DC7  CONST_14  C1   C2   C3   C4   180.00   0.0  0
 DC7  CONST_15  C1   C2   C6   N1   180.00   0.0  0
 DC7  CONST_16  C10  S    C8   C7   180.00   0.0  0
 DC7  CONST_17  C9   N2   C8   C7   180.00   0.0  0
 DC7  CONST_18  H3   C6   N1   C5   180.00   0.0  0
 DC7  CONST_19  H24  C3   C4   C5   180.00   0.0  0
 DC7  CONST_20  H2   C5   N1   C6   180.00   0.0  0
 DC7  CONST_21  H1   C4   C5   N1   180.00   0.0  0
 DC7  CONST_22  H6   C10  S    C8   180.00   0.0  0
 DC7  Var_01    N3   C13  C12  C11   14.16  30.0  1
 DC7  Var_02    N3   C14  C15  C11   16.81  30.0  1
 DC7  Var_03    C14  N3   C13  C12   51.51  30.0  1
 DC7  Var_04    C15  C14  N3   C13  -69.46  30.0  1
 DC7  Var_05    N    C1   C2   C6   -49.58  30.0  2
 DC7  Var_06    N    C7   C8   N2   154.50  30.0  2
 DC7  Var_07    C2   C1   N    C7   -65.78  30.0  1
 DC7  Var_08    C1   N    C7   C8   153.27  30.0  3
 DC7  Var_09    H19  C    N    C7    54.31  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
 DC7  chir_01  C11  C12  C9  C15  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
 DC7  plan-1  C7   0.020
 DC7  plan-1  C8   0.020
 DC7  plan-1  N2   0.020
 DC7  plan-1  C9   0.020
 DC7  plan-1  C10  0.020
 DC7  plan-1  C11  0.020
 DC7  plan-1  S    0.020
 DC7  plan-1  H6   0.020
 DC7  plan-2  C4   0.020
 DC7  plan-2  C5   0.020
 DC7  plan-2  C6   0.020
 DC7  plan-2  N1   0.020
 DC7  plan-2  C2   0.020
 DC7  plan-2  C3   0.020
 DC7  plan-2  H1   0.020
 DC7  plan-2  H2   0.020
 DC7  plan-2  H3   0.020
 DC7  plan-2  H24  0.020
 DC7  plan-2  C1   0.020

