# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:28:33 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(c(C)n1C[C@H]2CCCO2)c3csc(N)n3
#
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
 S0J  S0J  4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine  ligand  38  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S0J
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
 S0J  C3   C  CR15  0  -0.475   0.3965   2.0081   0.3208
 S0J  C15  C  CR15  0  -0.616   3.3147   1.1276   0.2233
 S0J  C4   C  CR5   0  -0.049   0.8802   0.7489  -0.1411
 S0J  C14  C  CR5   0   0.313   2.2609   0.3006  -0.0204
 S0J  C2   C  CR5   0   0.336  -0.9347   2.0827   0.0256
 S0J  C5   C  CR5   0   0.319  -0.1923   0.0899  -0.7137
 S0J  C17  C  CR5   0   0.255   3.8543  -1.2317   0.0347
 S0J  C11  C  CH2   0  -0.477  -5.1859  -1.6884   0.3654
 S0J  C10  C  CH2   0  -0.492  -4.9103  -0.3318  -0.3042
 S0J  C12  C  CH2   0  -0.178  -3.9552  -1.8987   1.2462
 S0J  C9   C  CH1   0   0.070  -3.4755   0.0115   0.1319
 S0J  C1   C  CH3   0  -0.752  -1.9016   3.1850   0.2773
 S0J  C6   C  CH3   0  -0.771  -0.2689  -1.2160  -1.4250
 S0J  C8   C  CH2   0  -0.359  -2.6329   0.5767  -0.9978
 S0J  N19  N  N     0  -0.457   2.5849  -1.0330  -0.1263
 S0J  N7   N  NR5   0  -0.508  -1.2830   0.9134  -0.6041
 S0J  N18  N  NH2   0  -0.822   4.4425  -2.4528   0.0449
 S0J  O13  O  O2    0  -0.492  -2.9129  -1.1948   0.6015
 S0J  S16  S  S2    0   0.153   4.7784   0.2129   0.3407
 S0J  H1   H  HCR5  0   0.234   0.9644   2.7736   0.8284
 S0J  H3   H  HCH2  0   0.243  -6.1059  -1.6933   0.9489
 S0J  H4   H  HCH2  0   0.241  -5.2658  -2.4797  -0.3803
 S0J  H5   H  HCH2  0   0.244  -4.9863  -0.4073  -1.3909
 S0J  H6   H  HCH2  0   0.248  -5.6075   0.4423   0.0145
 S0J  H7   H  HCH2  0   0.204  -4.1292  -1.4981   2.2539
 S0J  H8   H  HCH2  0   0.235  -3.6591  -2.9433   1.3452
 S0J  H9   H  HCH1  0   0.220  -3.5141   0.7408   0.9551
 S0J  H10  H  HCH3  0   0.247  -2.3355   3.5731  -0.6472
 S0J  H11  H  HCH3  0   0.244  -2.7328   2.8801   0.9163
 S0J  H12  H  HCH3  0   0.261  -1.3926   4.0096   0.7726
 S0J  H13  H  HCH3  0   0.247  -0.9439  -1.9139  -0.9282
 S0J  H14  H  HCH3  0   0.238  -0.6275  -1.0927  -2.4499
 S0J  H15  H  HCH3  0   0.268   0.7146  -1.6733  -1.4678
 S0J  H16  H  HCH2  0   0.272  -2.5998  -0.1356  -1.8233
 S0J  H17  H  HCH2  0   0.276  -3.1235   1.4724  -1.3812
 S0J  H18  H  HNH2  0   0.401   5.4289  -2.5075  -0.1468
 S0J  H19  H  HNH2  0   0.398   3.9057  -3.1939  -0.3772
 S0J  H2   H  HCR5  0   0.285   3.3240   2.2006   0.3246

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
 S0J  N18  C17  single    1.355  0.020  1.355
 S0J  C17  S16  aromatic  1.742  0.020  1.742
 S0J  C17  N19  aromatic  1.295  0.020  1.295
 S0J  S16  C15  aromatic  1.730  0.020  1.730
 S0J  N19  C14  aromatic  1.376  0.020  1.376
 S0J  C15  C14  aromatic  1.362  0.020  1.362
 S0J  C14  C4   single    1.457  0.020  1.457
 S0J  C6   C5   single    1.489  0.020  1.489
 S0J  C4   C5   aromatic  1.383  0.020  1.383
 S0J  C4   C3   aromatic  1.426  0.020  1.426
 S0J  C5   N7   aromatic  1.371  0.020  1.371
 S0J  C3   C2   aromatic  1.366  0.020  1.366
 S0J  N7   C2   aromatic  1.373  0.020  1.373
 S0J  N7   C8   single    1.446  0.020  1.446
 S0J  C2   C1   single    1.488  0.020  1.488
 S0J  C8   C9   single    1.518  0.020  1.518
 S0J  C12  O13  single    1.413  0.020  1.413
 S0J  C12  C11  single    1.528  0.020  1.528
 S0J  O13  C9   single    1.411  0.020  1.411
 S0J  C9   C10  single    1.538  0.020  1.538
 S0J  C10  C11  single    1.538  0.020  1.538
 S0J  C3   H1   single    0.930  0.020  1.080
 S0J  C15  H2   single    0.930  0.020  1.080
 S0J  C11  H3   single    0.970  0.020  1.090
 S0J  C11  H4   single    0.970  0.020  1.090
 S0J  C10  H5   single    0.970  0.020  1.090
 S0J  C10  H6   single    0.970  0.020  1.090
 S0J  C12  H7   single    0.970  0.020  1.090
 S0J  C12  H8   single    0.970  0.020  1.090
 S0J  C9   H9   single    0.970  0.020  1.090
 S0J  C1   H10  single    0.970  0.020  1.090
 S0J  C1   H11  single    0.970  0.020  1.090
 S0J  C1   H12  single    0.970  0.020  1.090
 S0J  C6   H13  single    0.970  0.020  1.090
 S0J  C6   H14  single    0.970  0.020  1.090
 S0J  C6   H15  single    0.970  0.020  1.090
 S0J  C8   H16  single    0.970  0.020  1.090
 S0J  C8   H17  single    0.970  0.020  1.090
 S0J  N18  H18  single    0.890  0.020  1.040
 S0J  N18  H19  single    0.890  0.020  1.040

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
 S0J  H1   C3   C2   125.14  3.000
 S0J  H1   C3   C4   126.87  3.000
 S0J  C2   C3   C4   107.99  3.000
 S0J  H2   C15  S16  120.85  3.000
 S0J  H2   C15  C14  128.92  3.000
 S0J  S16  C15  C14  110.23  3.000
 S0J  C5   C4   C14  128.52  3.000
 S0J  C5   C4   C3   106.97  3.000
 S0J  C14  C4   C3   124.50  3.000
 S0J  N19  C14  C4   120.99  3.000
 S0J  C4   C14  C15  124.16  3.000
 S0J  N19  C14  C15  114.84  3.000
 S0J  N7   C2   C1   122.94  3.000
 S0J  C1   C2   C3   129.60  3.000
 S0J  N7   C2   C3   107.46  3.000
 S0J  N7   C5   C6   121.60  3.000
 S0J  N7   C5   C4   107.32  3.000
 S0J  C6   C5   C4   130.96  3.000
 S0J  S16  C17  N18  121.03  3.000
 S0J  S16  C17  N19  114.50  3.000
 S0J  N18  C17  N19  124.37  3.000
 S0J  H4   C11  H3   107.53  3.000
 S0J  H4   C11  C12  110.70  3.000
 S0J  H3   C11  C12  111.76  3.000
 S0J  H4   C11  C10  110.83  3.000
 S0J  H3   C11  C10  112.86  3.000
 S0J  C12  C11  C10  103.18  3.000
 S0J  H6   C10  H5   107.20  3.000
 S0J  H6   C10  C9   110.82  3.000
 S0J  H5   C10  C9   111.25  3.000
 S0J  H6   C10  C11  112.63  3.000
 S0J  H5   C10  C11  111.09  3.000
 S0J  C9   C10  C11  103.92  3.000
 S0J  H8   C12  H7   108.01  3.000
 S0J  H8   C12  O13  108.56  3.000
 S0J  H7   C12  O13  110.72  3.000
 S0J  H8   C12  C11  113.76  3.000
 S0J  H7   C12  C11  110.56  3.000
 S0J  O13  C12  C11  105.22  3.000
 S0J  H9   C9   O13  109.36  3.000
 S0J  H9   C9   C8   109.23  3.000
 S0J  O13  C9   C8   110.15  3.000
 S0J  H9   C9   C10  109.10  3.000
 S0J  O13  C9   C10  105.98  3.000
 S0J  C8   C9   C10  112.94  3.000
 S0J  H12  C1   H11  107.53  3.000
 S0J  H12  C1   H10  107.56  3.000
 S0J  H11  C1   H10  106.98  3.000
 S0J  H12  C1   C2   109.54  3.000
 S0J  H11  C1   C2   112.76  3.000
 S0J  H10  C1   C2   112.22  3.000
 S0J  H15  C6   H14  107.93  3.000
 S0J  H15  C6   H13  108.01  3.000
 S0J  H14  C6   H13  107.23  3.000
 S0J  H15  C6   C5   109.98  3.000
 S0J  H14  C6   C5   111.47  3.000
 S0J  H13  C6   C5   112.06  3.000
 S0J  H17  C8   H16  106.48  3.000
 S0J  H17  C8   N7   108.93  3.000
 S0J  H16  C8   N7   109.26  3.000
 S0J  H17  C8   C9   108.51  3.000
 S0J  H16  C8   C9   109.69  3.000
 S0J  N7   C8   C9   113.72  3.000
 S0J  C17  N19  C14  111.70  3.000
 S0J  C8   N7   C5   125.53  3.000
 S0J  C8   N7   C2   124.06  3.000
 S0J  C5   N7   C2   110.26  3.000
 S0J  H19  N18  H18  113.73  3.000
 S0J  H19  N18  C17  115.35  3.000
 S0J  H18  N18  C17  118.22  3.000
 S0J  C9   O13  C12  106.46  3.000
 S0J  C17  S16  C15   88.73  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
 S0J  CONST_03  N7   C5   C4   C3     0.00   0.0  0
 S0J  CONST_04  C5   N7   C2   C3     0.00   0.0  0
 S0J  CONST_05  N19  C17  S16  C15    0.00   0.0  0
 S0J  CONST_06  C17  N19  C14  C15    0.00   0.0  0
 S0J  CONST_08  C17  N19  C14  C4   180.00   0.0  0
 S0J  CONST_09  S16  C15  C14  C4   180.00   0.0  0
 S0J  CONST_10  C2   N7   C5   C4     0.00   0.0  0
 S0J  CONST_11  N7   C2   C3   C4     0.00   0.0  0
 S0J  CONST_12  S16  C17  N19  C14    0.00   0.0  0
 S0J  CONST_13  C17  S16  C15  C14    0.00   0.0  0
 S0J  CONST_14  N7   C5   C4   C14  180.00   0.0  0
 S0J  CONST_15  C2   C3   C4   C14  180.00   0.0  0
 S0J  CONST_16  C5   C4   C3   C2     0.00   0.0  0
 S0J  CONST_18  S16  C15  C14  N19    0.00   0.0  0
 S0J  CONST_19  C6   C5   C4   C3   180.00   0.0  0
 S0J  CONST_20  C8   N7   C2   C3   180.00   0.0  0
 S0J  CONST_21  N18  C17  S16  C15  180.00   0.0  0
 S0J  CONST_22  C8   N7   C5   C4   180.00   0.0  0
 S0J  CONST_23  C1   C2   C3   C4   180.00   0.0  0
 S0J  CONST_24  N18  C17  N19  C14  180.00   0.0  0
 S0J  CONST_25  C6   C5   C4   C14    0.00   0.0  0
 S0J  CONST_26  C6   C5   N7   C2   180.00   0.0  0
 S0J  CONST_27  C1   C2   N7   C5   180.00   0.0  0
 S0J  CONST_28  H2   C15  C14  C4     0.00   0.0  0
 S0J  CONST_29  H1   C3   C4   C14    0.00   0.0  0
 S0J  Var_01    O13  C12  C11  C10  -27.94  30.0  1
 S0J  Var_02    C9   C10  C11  C12    6.61  30.0  1
 S0J  Var_03    C9   C8   N7   C2   -81.76  30.0  2
 S0J  Var_04    H10  C1   C2   C3   119.24  30.0  2
 S0J  Var_05    H13  C6   C5   C4   120.02  30.0  2

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
 S0J  chir_01  C9  C8  O13  C10  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
 S0J  plan-1  C3   0.020
 S0J  plan-1  C4   0.020
 S0J  plan-1  C14  0.020
 S0J  plan-1  C2   0.020
 S0J  plan-1  C5   0.020
 S0J  plan-1  C1   0.020
 S0J  plan-1  C6   0.020
 S0J  plan-1  C8   0.020
 S0J  plan-1  N7   0.020
 S0J  plan-1  H1   0.020
 S0J  plan-2  C15  0.020
 S0J  plan-2  C4   0.020
 S0J  plan-2  C14  0.020
 S0J  plan-2  C17  0.020
 S0J  plan-2  N19  0.020
 S0J  plan-2  N18  0.020
 S0J  plan-2  S16  0.020
 S0J  plan-2  H2   0.020
 S0J  plan-3  C17  0.020
 S0J  plan-3  N18  0.020
 S0J  plan-3  H18  0.020
 S0J  plan-3  H19  0.020

