# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 15:34:21 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1sc(nc1C)c2ccccc2
#
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
 MMJ  MMJ  N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine  ligand  29  15  .  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_MMJ
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
 MMJ  C15  C  CH3   0  -0.733  -2.0087   2.9562   0.5057
 MMJ  C10  C  CR5   0   0.323  -1.3337   1.6402   0.3063
 MMJ  C9   C  CR5   0  -0.274  -1.9446   0.4241   0.2135
 MMJ  C12  C  CH2   0  -0.320  -3.3826   0.0400   0.3031
 MMJ  N13  N  NH1   0  -0.593  -3.6596  -1.0873  -0.5625
 MMJ  C14  C  CH3   0  -0.518  -5.0139  -1.5829  -0.4184
 MMJ  S8   S  S2    0   0.227  -0.7582  -0.8057  -0.0038
 MMJ  N11  N  N     0  -0.414   0.0303   1.6043   0.2169
 MMJ  C7   C  CR5   0   0.011   0.4821   0.3990   0.0588
 MMJ  C2   C  CR6   0   0.095   1.9021   0.0722  -0.0804
 MMJ  C3   C  CR16  0  -0.323   2.3453  -1.2496  -0.1414
 MMJ  C4   C  CR16  0  -0.236   3.6952  -1.5351  -0.2754
 MMJ  C5   C  CR16  0  -0.260   4.6231  -0.5047  -0.3471
 MMJ  C6   C  CR16  0  -0.237   4.1903   0.8144  -0.2839
 MMJ  C1   C  CR16  0  -0.288   2.8420   1.1032  -0.1519
 MMJ  H1   H  HCH3  0   0.249  -1.6396   3.6908  -0.2103
 MMJ  H2   H  HCH3  0   0.244  -3.0880   2.8815   0.3887
 MMJ  H3   H  HCH3  0   0.251  -1.8116   3.3485   1.5050
 MMJ  H4   H  HCH2  0   0.253  -3.6152  -0.2608   1.3304
 MMJ  H5   H  HCH2  0   0.226  -4.0093   0.9195   0.0967
 MMJ  H6   H  HNH1  0   0.352  -3.5054  -0.8117  -1.5245
 MMJ  H8   H  HCH3  0   0.227  -5.1538  -1.9874   0.5858
 MMJ  H9   H  HCH3  0   0.200  -5.7898  -0.8227  -0.5799
 MMJ  H10  H  HCH3  0   0.237  -5.1848  -2.3920  -1.1275
 MMJ  H11  H  HCR6  0   0.255   1.6416  -2.0712  -0.0795
 MMJ  H12  H  HCR6  0   0.263   4.0207  -2.5660  -0.3222
 MMJ  H13  H  HCR6  0   0.262   5.6771  -0.7271  -0.4503
 MMJ  H14  H  HCR6  0   0.262   4.9072   1.6229  -0.3393
 MMJ  H15  H  HCR6  0   0.258   2.5101   2.1317  -0.1046

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
 MMJ  C15  C10  single    1.492  0.020  1.492
 MMJ  C10  N11  aromatic  1.367  0.020  1.367
 MMJ  C10  C9   aromatic  1.364  0.020  1.364
 MMJ  N11  C7   aromatic  1.297  0.020  1.297
 MMJ  C9   C12  single    1.491  0.020  1.491
 MMJ  C9   S8   aromatic  1.723  0.020  1.723
 MMJ  C12  N13  single    1.448  0.020  1.448
 MMJ  C7   C2   single    1.464  0.020  1.464
 MMJ  C7   S8   aromatic  1.730  0.020  1.730
 MMJ  C3   C4   aromatic  1.386  0.020  1.386
 MMJ  C3   C2   aromatic  1.395  0.020  1.395
 MMJ  C4   C5   aromatic  1.389  0.020  1.389
 MMJ  C2   C1   aromatic  1.397  0.020  1.397
 MMJ  N13  C14  single    1.449  0.020  1.449
 MMJ  C5   C6   aromatic  1.390  0.020  1.390
 MMJ  C1   C6   aromatic  1.385  0.020  1.385
 MMJ  C15  H1   single    0.970  0.020  1.090
 MMJ  C15  H2   single    0.970  0.020  1.090
 MMJ  C15  H3   single    0.970  0.020  1.090
 MMJ  C12  H4   single    0.970  0.020  1.090
 MMJ  C12  H5   single    0.970  0.020  1.090
 MMJ  N13  H6   single    0.890  0.020  1.040
 MMJ  C14  H8   single    0.970  0.020  1.090
 MMJ  C14  H9   single    0.970  0.020  1.090
 MMJ  C14  H10  single    0.970  0.020  1.090
 MMJ  C3   H11  single    0.930  0.020  1.080
 MMJ  C4   H12  single    0.930  0.020  1.080
 MMJ  C5   H13  single    0.930  0.020  1.080
 MMJ  C6   H14  single    0.930  0.020  1.080
 MMJ  C1   H15  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
 MMJ  H3   C15  H2   107.60  3.000
 MMJ  H3   C15  H1   107.34  3.000
 MMJ  H2   C15  H1   108.15  3.000
 MMJ  H3   C15  C10  110.95  3.000
 MMJ  H2   C15  C10  111.94  3.000
 MMJ  H1   C15  C10  110.69  3.000
 MMJ  N11  C10  C9   114.77  3.000
 MMJ  C9   C10  C15  126.34  3.000
 MMJ  N11  C10  C15  118.88  3.000
 MMJ  S8   C9   C12  119.21  3.000
 MMJ  S8   C9   C10  109.67  3.000
 MMJ  C12  C9   C10  131.11  3.000
 MMJ  H5   C12  H4   105.95  3.000
 MMJ  H5   C12  N13  113.68  3.000
 MMJ  H4   C12  N13  107.83  3.000
 MMJ  H5   C12  C9   109.41  3.000
 MMJ  H4   C12  C9   109.38  3.000
 MMJ  N13  C12  C9   110.43  3.000
 MMJ  H6   N13  C14  109.26  3.000
 MMJ  H6   N13  C12  109.08  3.000
 MMJ  C14  N13  C12  112.67  3.000
 MMJ  H10  C14  H9   107.91  3.000
 MMJ  H10  C14  H8   107.67  3.000
 MMJ  H9   C14  H8   107.54  3.000
 MMJ  H10  C14  N13  109.62  3.000
 MMJ  H9   C14  N13  114.13  3.000
 MMJ  H8   C14  N13  109.75  3.000
 MMJ  C7   S8   C9    89.55  3.000
 MMJ  C7   N11  C10  112.33  3.000
 MMJ  C2   C7   N11  123.86  3.000
 MMJ  C2   C7   S8   122.45  3.000
 MMJ  N11  C7   S8   113.69  3.000
 MMJ  C1   C2   C3   118.89  3.000
 MMJ  C1   C2   C7   119.52  3.000
 MMJ  C3   C2   C7   121.59  3.000
 MMJ  H11  C3   C4   118.80  3.000
 MMJ  H11  C3   C2   120.63  3.000
 MMJ  C4   C3   C2   120.57  3.000
 MMJ  H12  C4   C5   120.24  3.000
 MMJ  H12  C4   C3   119.56  3.000
 MMJ  C5   C4   C3   120.19  3.000
 MMJ  H13  C5   C6   120.18  3.000
 MMJ  H13  C5   C4   120.22  3.000
 MMJ  C6   C5   C4   119.59  3.000
 MMJ  H14  C6   C1   119.60  3.000
 MMJ  H14  C6   C5   120.04  3.000
 MMJ  C1   C6   C5   120.36  3.000
 MMJ  H15  C1   C6   120.07  3.000
 MMJ  H15  C1   C2   119.54  3.000
 MMJ  C6   C1   C2   120.39  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
 MMJ  CONST_01  C2   C7   N11  C10   180.00   0.0  0
 MMJ  CONST_02  S8   C7   N11  C10     0.00   0.0  0
 MMJ  CONST_03  C7   S8   C9   C10     0.00   0.0  0
 MMJ  CONST_04  C7   N11  C10  C9      0.00   0.0  0
 MMJ  CONST_05  N11  C7   S8   C9      0.00   0.0  0
 MMJ  CONST_06  C2   C7   S8   C9    180.00   0.0  0
 MMJ  CONST_07  N11  C10  C9   S8      0.00   0.0  0
 MMJ  CONST_08  C3   C2   C7   S8      0.00   0.0  0
 MMJ  CONST_09  C1   C2   C7   S8    180.00   0.0  0
 MMJ  CONST_10  C3   C2   C7   N11   180.00   0.0  0
 MMJ  CONST_11  C1   C2   C7   N11     0.00   0.0  0
 MMJ  CONST_12  C4   C3   C2   C7    180.00   0.0  0
 MMJ  CONST_13  C6   C1   C2   C7    180.00   0.0  0
 MMJ  CONST_14  C5   C4   C3   C2      0.00   0.0  0
 MMJ  CONST_15  C5   C6   C1   C2      0.00   0.0  0
 MMJ  CONST_16  C6   C5   C4   C3      0.00   0.0  0
 MMJ  CONST_17  C6   C1   C2   C3      0.00   0.0  0
 MMJ  CONST_18  C1   C2   C3   C4      0.00   0.0  0
 MMJ  CONST_19  C1   C6   C5   C4      0.00   0.0  0
 MMJ  CONST_20  C7   N11  C10  C15   180.00   0.0  0
 MMJ  CONST_21  S8   C9   C10  C15   180.00   0.0  0
 MMJ  CONST_22  N11  C10  C9   C12   180.00   0.0  0
 MMJ  CONST_23  C7   S8   C9   C12   180.00   0.0  0
 MMJ  CONST_24  H11  C3   C2   C7      0.00   0.0  0
 MMJ  CONST_25  H15  C1   C2   C7      0.00   0.0  0
 MMJ  CONST_26  H12  C4   C3   C2    180.00   0.0  0
 MMJ  CONST_27  H14  C6   C1   C2    180.00   0.0  0
 MMJ  CONST_28  H13  C5   C4   C3    180.00   0.0  0
 MMJ  Var_01    N13  C12  C9   C10   146.81  30.0  2
 MMJ  Var_02    H1   C15  C10  C9   -131.40  30.0  2
 MMJ  Var_03    C14  N13  C12  C9    174.47  30.0  3
 MMJ  Var_04    H8   C14  N13  C12   -64.99  30.0  3

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
 MMJ  plan-1  C15  0.020
 MMJ  plan-1  C10  0.020
 MMJ  plan-1  C9   0.020
 MMJ  plan-1  C12  0.020
 MMJ  plan-1  S8   0.020
 MMJ  plan-1  N11  0.020
 MMJ  plan-1  C7   0.020
 MMJ  plan-1  C2   0.020
 MMJ  plan-2  C7   0.020
 MMJ  plan-2  C2   0.020
 MMJ  plan-2  C3   0.020
 MMJ  plan-2  C4   0.020
 MMJ  plan-2  C5   0.020
 MMJ  plan-2  C6   0.020
 MMJ  plan-2  C1   0.020
 MMJ  plan-2  H11  0.020
 MMJ  plan-2  H12  0.020
 MMJ  plan-2  H13  0.020
 MMJ  plan-2  H14  0.020
 MMJ  plan-2  H15  0.020

