# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:19:19 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1sc(nc1C(O)=O)[C@@H]2Cc3ccccc3CN2
#
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
 MN8  MN8  '5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid'  ligand  38  21  .  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_MN8
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
 MN8  C1    C  C      0   0.360  -2.2175   0.0155   3.0615
 MN8  O1    O  O      0  -0.584  -2.1769   0.2126   4.2923
 MN8  O2    O  OC    -1  -0.589  -3.2312  -0.1906   2.3739
 MN8  C2    C  CR5    0   0.097  -0.8963   0.0264   2.3070
 MN8  C3    C  CR5    0  -0.176   0.3638   0.1071   2.8435
 MN8  C4    C  CH1    0  -0.331   0.8504   0.2174   4.2575
 MN8  C5    C  CH3    0  -0.646   1.7959  -0.9293   4.6159
 MN8  C6    C  CH3    0  -0.644   1.5117   1.5744   4.5045
 MN8  S7    S  S2     0   0.207   1.5200   0.0828   1.5596
 MN8  C8    C  CR5    0   0.028   0.2414  -0.0293   0.4082
 MN8  N9    N  N      0  -0.380  -0.9320  -0.0529   0.9364
 MN8  C10   C  CH1    0  -0.145   0.5348  -0.1268  -1.0591
 MN8  N11   N  NH1    0  -0.599   0.2612  -1.4768  -1.5316
 MN8  C12   C  CH2    0  -0.345   0.7996  -1.6788  -2.8627
 MN8  C13   C  CR6    0   0.048   0.3075  -0.6244  -3.8181
 MN8  C14   C  CR6    0   0.078  -0.2123   0.5783  -3.3412
 MN8  C15   C  CH2    0  -0.460  -0.3325   0.8341  -1.8628
 MN8  C16   C  CR16   0  -0.306  -0.6281   1.5470  -4.2543
 MN8  C17   C  CR16   0  -0.258  -0.5323   1.3336  -5.6196
 MN8  C18   C  CR16   0  -0.262  -0.0104   0.1347  -6.0926
 MN8  C19   C  CR16   0  -0.290   0.4061  -0.8324  -5.1926
 MN8  H4    H  HCH1   0   0.268  -0.0337   0.1503   4.8866
 MN8  H51   H  HCH3   0   0.234   2.0799  -0.8704   5.6676
 MN8  H52   H  HCH3   0   0.234   1.3256  -1.8991   4.4494
 MN8  H53   H  HCH3   0   0.215   2.7151  -0.8976   4.0258
 MN8  H61   H  HCH3   0   0.215   2.3990   1.7095   3.8819
 MN8  H62   H  HCH3   0   0.234   0.8237   2.3924   4.2884
 MN8  H63   H  HCH3   0   0.232   1.8215   1.6624   5.5469
 MN8  H10   H  HCH1   0   0.231   1.5923   0.1481  -1.2118
 MN8  HN1   H  HNH1   0   0.359   0.6771  -2.1542  -0.9048
 MN8  H121  H  HCH2   0   0.253   0.4961  -2.6666  -3.2165
 MN8  H122  H  HCH2   0   0.223   1.9017  -1.6700  -2.8771
 MN8  H151  H  HCH2   0   0.255  -1.3728   0.7136  -1.5491
 MN8  H152  H  HCH2   0   0.251  -0.0519   1.8651  -1.6362
 MN8  H16   H  HCR6   0   0.245  -1.0296   2.4837  -3.8843
 MN8  H17   H  HCR6   0   0.251  -0.8593   2.0986  -6.3122
 MN8  H18   H  HCR6   0   0.251   0.0696  -0.0454  -7.1569
 MN8  H19   H  HCR6   0   0.246   0.8127  -1.7681  -5.5599

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
 MN8  C1   O1    deloc     1.247  0.020  1.247
 MN8  C1   O2    deloc     1.242  0.020  1.242
 MN8  C1   C2    single    1.522  0.020  1.522
 MN8  C2   C3    aromatic  1.372  0.020  1.372
 MN8  C2   N9    aromatic  1.373  0.020  1.373
 MN8  C3   C4    single    1.499  0.020  1.499
 MN8  C3   S7    aromatic  1.728  0.020  1.728
 MN8  C4   C5    single    1.529  0.020  1.529
 MN8  C4   C6    single    1.530  0.020  1.530
 MN8  C4   H4    single    0.970  0.020  1.090
 MN8  C5   H51   single    0.970  0.020  1.090
 MN8  C5   H52   single    0.970  0.020  1.090
 MN8  C5   H53   single    0.970  0.020  1.090
 MN8  C6   H61   single    0.970  0.020  1.090
 MN8  C6   H62   single    0.970  0.020  1.090
 MN8  C6   H63   single    0.970  0.020  1.090
 MN8  S7   C8    aromatic  1.724  0.020  1.724
 MN8  C8   N9    aromatic  1.287  0.020  1.287
 MN8  C8   C10   single    1.499  0.020  1.499
 MN8  C10  N11   single    1.456  0.020  1.456
 MN8  C10  C15   single    1.524  0.020  1.524
 MN8  C10  H10   single    0.970  0.020  1.090
 MN8  N11  C12   single    1.450  0.020  1.450
 MN8  N11  HN1   single    0.890  0.020  1.040
 MN8  C12  C13   single    1.506  0.020  1.506
 MN8  C12  H121  single    0.970  0.020  1.090
 MN8  C12  H122  single    0.970  0.020  1.090
 MN8  C13  C14   aromatic  1.394  0.020  1.394
 MN8  C13  C19   aromatic  1.394  0.020  1.394
 MN8  C14  C15   single    1.505  0.020  1.505
 MN8  C14  C16   aromatic  1.395  0.020  1.395
 MN8  C15  H151  single    0.970  0.020  1.090
 MN8  C15  H152  single    0.970  0.020  1.090
 MN8  C16  C17   aromatic  1.385  0.020  1.385
 MN8  C16  H16   single    0.930  0.020  1.080
 MN8  C17  C18   aromatic  1.391  0.020  1.391
 MN8  C17  H17   single    0.930  0.020  1.080
 MN8  C18  C19   aromatic  1.385  0.020  1.385
 MN8  C18  H18   single    0.930  0.020  1.080
 MN8  C19  H19   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
 MN8  C2    C1   O2    115.81  3.000
 MN8  C2    C1   O1    117.38  3.000
 MN8  O2    C1   O1    126.80  3.000
 MN8  N9    C2   C3    114.68  3.000
 MN8  N9    C2   C1    118.15  3.000
 MN8  C3    C2   C1    127.16  3.000
 MN8  S7    C3   C4    118.98  3.000
 MN8  S7    C3   C2    108.85  3.000
 MN8  C4    C3   C2    132.16  3.000
 MN8  H4    C4   C6    108.23  3.000
 MN8  H4    C4   C5    108.72  3.000
 MN8  C6    C4   C5    111.11  3.000
 MN8  H4    C4   C3    106.09  3.000
 MN8  C6    C4   C3    110.97  3.000
 MN8  C5    C4   C3    111.51  3.000
 MN8  H53   C5   H52   107.82  3.000
 MN8  H53   C5   H51   107.46  3.000
 MN8  H52   C5   H51   107.90  3.000
 MN8  H53   C5   C4    111.83  3.000
 MN8  H52   C5   C4    111.38  3.000
 MN8  H51   C5   C4    110.28  3.000
 MN8  H63   C6   H62   107.94  3.000
 MN8  H63   C6   H61   107.70  3.000
 MN8  H62   C6   H61   107.86  3.000
 MN8  H63   C6   C4    110.40  3.000
 MN8  H62   C6   C4    111.15  3.000
 MN8  H61   C6   C4    111.65  3.000
 MN8  C8    S7   C3     90.05  3.000
 MN8  C10   C8   N9    125.36  3.000
 MN8  C10   C8   S7    120.84  3.000
 MN8  N9    C8   S7    113.77  3.000
 MN8  C8    N9   C2    112.63  3.000
 MN8  H10   C10  C15   108.39  3.000
 MN8  H10   C10  N11   111.48  3.000
 MN8  C15   C10  N11   107.85  3.000
 MN8  H10   C10  C8    107.87  3.000
 MN8  C15   C10  C8    111.34  3.000
 MN8  N11   C10  C8    109.94  3.000
 MN8  HN1   N11  C12   108.82  3.000
 MN8  HN1   N11  C10   110.01  3.000
 MN8  C12   N11  C10   110.93  3.000
 MN8  H122  C12  H121  106.31  3.000
 MN8  H122  C12  C13   108.23  3.000
 MN8  H121  C12  C13   109.69  3.000
 MN8  H122  C12  N11   112.47  3.000
 MN8  H121  C12  N11   108.67  3.000
 MN8  C13   C12  N11   111.32  3.000
 MN8  C19   C13  C14   119.50  3.000
 MN8  C19   C13  C12   119.89  3.000
 MN8  C14   C13  C12   120.59  3.000
 MN8  C16   C14  C15   120.08  3.000
 MN8  C16   C14  C13   119.10  3.000
 MN8  C15   C14  C13   120.82  3.000
 MN8  H152  C15  H151  106.79  3.000
 MN8  H152  C15  C14   110.10  3.000
 MN8  H151  C15  C14   109.82  3.000
 MN8  H152  C15  C10   109.85  3.000
 MN8  H151  C15  C10   108.71  3.000
 MN8  C14   C15  C10   111.44  3.000
 MN8  H16   C16  C17   119.68  3.000
 MN8  H16   C16  C14   119.15  3.000
 MN8  C17   C16  C14   121.17  3.000
 MN8  H17   C17  C18   120.34  3.000
 MN8  H17   C17  C16   120.05  3.000
 MN8  C18   C17  C16   119.61  3.000
 MN8  H18   C18  C19   120.03  3.000
 MN8  H18   C18  C17   120.38  3.000
 MN8  C19   C18  C17   119.59  3.000
 MN8  H19   C19  C18   119.68  3.000
 MN8  H19   C19  C13   119.30  3.000
 MN8  C18   C19  C13   121.02  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
 MN8  CONST_01  C8   S7   C3   C2      0.00   0.0  0
 MN8  CONST_02  S7   C8   N9   C2      0.00   0.0  0
 MN8  CONST_03  C8   N9   C2   C3      0.00   0.0  0
 MN8  CONST_04  N9   C8   S7   C3      0.00   0.0  0
 MN8  CONST_05  N9   C2   C3   S7      0.00   0.0  0
 MN8  CONST_06  C17  C16  C14  C13     0.00   0.0  0
 MN8  CONST_07  C17  C18  C19  C13     0.00   0.0  0
 MN8  CONST_08  C18  C19  C13  C14     0.00   0.0  0
 MN8  CONST_09  C18  C17  C16  C14     0.00   0.0  0
 MN8  CONST_10  C19  C13  C14  C16     0.00   0.0  0
 MN8  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 MN8  CONST_12  C10  C8   N9   C2    180.00   0.0  0
 MN8  CONST_13  C10  C8   S7   C3    180.00   0.0  0
 MN8  CONST_14  S7   C3   C2   C1    180.00   0.0  0
 MN8  CONST_15  C8   N9   C2   C1    180.00   0.0  0
 MN8  CONST_16  N9   C2   C3   C4    180.00   0.0  0
 MN8  CONST_17  C8   S7   C3   C4    180.00   0.0  0
 MN8  CONST_18  H19  C19  C13  C12     0.00   0.0  0
 MN8  CONST_19  H16  C16  C14  C13   180.00   0.0  0
 MN8  CONST_20  H18  C18  C19  C13   180.00   0.0  0
 MN8  CONST_21  H17  C17  C16  C14   180.00   0.0  0
 MN8  Var_01    C13  C12  N11  C10   -53.97  30.0  1
 MN8  Var_02    C13  C14  C15  C10    17.35  30.0  1
 MN8  Var_03    C14  C13  C12  N11    19.13  30.0  1
 MN8  Var_04    C3   C2   C1   O1      6.55  30.0  2
 MN8  Var_05    C5   C4   C3   C2    122.40  30.0  2
 MN8  Var_06    H51  C5   C4   C3   -175.89  30.0  3
 MN8  Var_07    H61  C6   C4   C3    -62.80  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
 MN8  chir_01  C10  C8  N11  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
 MN8  plan-1  C1   0.020
 MN8  plan-1  C2   0.020
 MN8  plan-1  C3   0.020
 MN8  plan-1  C4   0.020
 MN8  plan-1  S7   0.020
 MN8  plan-1  C8   0.020
 MN8  plan-1  N9   0.020
 MN8  plan-1  C10  0.020
 MN8  plan-2  C12  0.020
 MN8  plan-2  C13  0.020
 MN8  plan-2  C14  0.020
 MN8  plan-2  C15  0.020
 MN8  plan-2  C16  0.020
 MN8  plan-2  C17  0.020
 MN8  plan-2  C18  0.020
 MN8  plan-2  C19  0.020
 MN8  plan-2  H16  0.020
 MN8  plan-2  H17  0.020
 MN8  plan-2  H18  0.020
 MN8  plan-2  H19  0.020
 MN8  plan-3  C1   0.020
 MN8  plan-3  O1   0.020
 MN8  plan-3  O2   0.020
 MN8  plan-3  C2   0.020

