# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 23:05:46 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
#
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
 6PS  6PS  2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole  ligand  37  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6PS
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
 6PS  C01  C  CH3   0  -0.725   5.9691   1.2052   0.4259
 6PS  C02  C  CR5   0   0.065   4.6699   0.4849   0.3540
 6PS  C04  C  CR5   0  -0.339   2.3788  -0.2291  -0.0529
 6PS  C05  C  CR5   0   0.344   3.1598  -1.1086   0.6463
 6PS  C07  C  CH3   0  -0.766   2.7332  -2.4338   1.1846
 6PS  N09  N  NR15  0  -0.507   0.3870  -1.4870  -0.7837
 6PS  C11  C  CR5   0   0.276  -1.1213  -0.0353  -1.0385
 6PS  C13  C  CH1   0  -0.408  -2.4877   0.5115  -1.3316
 6PS  C15  C  CR6   0   0.165  -3.4455   0.2521  -0.1871
 6PS  C16  C  CR16  0  -0.294  -3.1200   0.6065   1.1211
 6PS  C17  C  CR16  0  -0.240  -4.0187   0.3980   2.1571
 6PS  C18  C  CR16  0  -0.274  -5.2613  -0.1709   1.9031
 6PS  C19  C  CR16  0  -0.240  -5.5952  -0.5276   0.6047
 6PS  C20  C  CR16  0  -0.334  -4.6919  -0.3157  -0.4300
 6PS  S03  S  S2    0   0.227   3.3048   1.1741  -0.4475
 6PS  N06  N  N     0  -0.391   4.4426  -0.6847   0.8584
 6PS  C08  C  CR5   0   0.417   0.9940  -0.3270  -0.4593
 6PS  N10  N  N     0  -0.269  -0.8823  -1.3325  -1.1367
 6PS  C12  C  CR15  0  -0.553   0.0304   0.6516  -0.6174
 6PS  C14  C  CH3   0  -0.653  -2.4444   2.0005  -1.6742
 6PS  H1   H  HCH3  0   0.266   5.8467   2.2060   0.8399
 6PS  H2   H  HCH3  0   0.267   6.6600   0.6500   1.0562
 6PS  H3   H  HCH3  0   0.268   6.4145   1.3123  -0.5640
 6PS  H4   H  HCH3  0   0.259   2.8942  -3.2327   0.4574
 6PS  H5   H  HCH3  0   0.265   3.3155  -2.6841   2.0696
 6PS  H6   H  HCH3  0   0.251   1.6798  -2.4417   1.4624
 6PS  H7   H  HNR5  0   0.422   0.8081  -2.4005  -0.8435
 6PS  H8   H  HCH1  0   0.264  -2.8702  -0.0251  -2.2052
 6PS  H9   H  HCR6  0   0.249  -2.1513   1.0409   1.3409
 6PS  H10  H  HCR6  0   0.254  -3.7461   0.6762   3.1671
 6PS  H11  H  HCR6  0   0.253  -5.9603  -0.3367   2.7126
 6PS  H12  H  HCR6  0   0.253  -6.5576  -0.9760   0.3933
 6PS  H13  H  HCR6  0   0.249  -4.9614  -0.5970  -1.4415
 6PS  H14  H  HCR5  0   0.269   0.1499   1.7078  -0.4390
 6PS  H15  H  HCH3  0   0.238  -1.7738   2.1909  -2.5127
 6PS  H16  H  HCH3  0   0.245  -3.4373   2.3558  -1.9474
 6PS  H17  H  HCH3  0   0.227  -2.1026   2.5973  -0.8276

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
 6PS  C14  C13  single    1.529  0.020  1.529
 6PS  C13  C15  single    1.515  0.020  1.515
 6PS  C13  C11  single    1.501  0.020  1.501
 6PS  C16  C15  aromatic  1.394  0.020  1.394
 6PS  C16  C17  aromatic  1.387  0.020  1.387
 6PS  N10  C11  aromatic  1.323  0.020  1.323
 6PS  N10  N09  aromatic  1.327  0.020  1.327
 6PS  C15  C20  aromatic  1.391  0.020  1.391
 6PS  C17  C18  aromatic  1.390  0.020  1.390
 6PS  C11  C12  aromatic  1.406  0.020  1.406
 6PS  N09  C08  aromatic  1.349  0.020  1.349
 6PS  C20  C19  aromatic  1.390  0.020  1.390
 6PS  C18  C19  aromatic  1.387  0.020  1.387
 6PS  C12  C08  aromatic  1.382  0.020  1.382
 6PS  C08  C04  single    1.447  0.020  1.447
 6PS  C07  C05  single    1.493  0.020  1.493
 6PS  C04  C05  aromatic  1.368  0.020  1.368
 6PS  C04  S03  aromatic  1.727  0.020  1.727
 6PS  C05  N06  aromatic  1.368  0.020  1.368
 6PS  N06  C02  aromatic  1.294  0.020  1.294
 6PS  S03  C02  aromatic  1.727  0.020  1.727
 6PS  C02  C01  single    1.487  0.020  1.487
 6PS  C01  H1   single    0.970  0.020  1.090
 6PS  C01  H2   single    0.970  0.020  1.090
 6PS  C01  H3   single    0.970  0.020  1.090
 6PS  C07  H4   single    0.970  0.020  1.090
 6PS  C07  H5   single    0.970  0.020  1.090
 6PS  C07  H6   single    0.970  0.020  1.090
 6PS  N09  H7   single    0.860  0.020  1.020
 6PS  C13  H8   single    0.970  0.020  1.090
 6PS  C16  H9   single    0.930  0.020  1.080
 6PS  C17  H10  single    0.930  0.020  1.080
 6PS  C18  H11  single    0.930  0.020  1.080
 6PS  C19  H12  single    0.930  0.020  1.080
 6PS  C20  H13  single    0.930  0.020  1.080
 6PS  C12  H14  single    0.930  0.020  1.080
 6PS  C14  H15  single    0.970  0.020  1.090
 6PS  C14  H16  single    0.970  0.020  1.090
 6PS  C14  H17  single    0.970  0.020  1.090

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
 6PS  H3   C01  H2   108.46  3.000
 6PS  H3   C01  H1   107.48  3.000
 6PS  H2   C01  H1   108.66  3.000
 6PS  H3   C01  C02  111.12  3.000
 6PS  H2   C01  C02  109.61  3.000
 6PS  H1   C01  C02  111.41  3.000
 6PS  N06  C02  S03  113.76  3.000
 6PS  S03  C02  C01  121.32  3.000
 6PS  N06  C02  C01  124.92  3.000
 6PS  C08  C04  S03  120.27  3.000
 6PS  S03  C04  C05  109.45  3.000
 6PS  C08  C04  C05  130.27  3.000
 6PS  N06  C05  C07  119.16  3.000
 6PS  N06  C05  C04  114.55  3.000
 6PS  C07  C05  C04  126.29  3.000
 6PS  H6   C07  H5   107.96  3.000
 6PS  H6   C07  H4   107.88  3.000
 6PS  H5   C07  H4   107.11  3.000
 6PS  H6   C07  C05  112.01  3.000
 6PS  H5   C07  C05  110.15  3.000
 6PS  H4   C07  C05  111.54  3.000
 6PS  H7   N09  N10  119.32  3.000
 6PS  H7   N09  C08  127.29  3.000
 6PS  N10  N09  C08  113.23  3.000
 6PS  C12  C11  N10  110.70  3.000
 6PS  C12  C11  C13  128.80  3.000
 6PS  N10  C11  C13  120.49  3.000
 6PS  H8   C13  C14  107.98  3.000
 6PS  H8   C13  C15  107.35  3.000
 6PS  C14  C13  C15  110.74  3.000
 6PS  H8   C13  C11  107.19  3.000
 6PS  C15  C13  C11  111.45  3.000
 6PS  C14  C13  C11  111.90  3.000
 6PS  C20  C15  C16  118.49  3.000
 6PS  C20  C15  C13  120.29  3.000
 6PS  C16  C15  C13  121.20  3.000
 6PS  H9   C16  C17  119.19  3.000
 6PS  H9   C16  C15  120.05  3.000
 6PS  C17  C16  C15  120.76  3.000
 6PS  H10  C17  C18  120.05  3.000
 6PS  H10  C17  C16  119.67  3.000
 6PS  C18  C17  C16  120.27  3.000
 6PS  H11  C18  C19  120.34  3.000
 6PS  H11  C18  C17  120.22  3.000
 6PS  C19  C18  C17  119.43  3.000
 6PS  H12  C19  C20  119.71  3.000
 6PS  H12  C19  C18  120.21  3.000
 6PS  C20  C19  C18  120.08  3.000
 6PS  H13  C20  C19  119.58  3.000
 6PS  H13  C20  C15  119.45  3.000
 6PS  C19  C20  C15  120.97  3.000
 6PS  C04  S03  C02   89.63  3.000
 6PS  C05  N06  C02  112.61  3.000
 6PS  C12  C08  N09  105.52  3.000
 6PS  C12  C08  C04  130.65  3.000
 6PS  N09  C08  C04  123.82  3.000
 6PS  C11  N10  N09  105.51  3.000
 6PS  H14  C12  C08  126.69  3.000
 6PS  H14  C12  C11  128.27  3.000
 6PS  C08  C12  C11  105.04  3.000
 6PS  H17  C14  H16  107.56  3.000
 6PS  H17  C14  H15  107.97  3.000
 6PS  H16  C14  H15  108.11  3.000
 6PS  H17  C14  C13  111.59  3.000
 6PS  H16  C14  C13  110.37  3.000
 6PS  H15  C14  C13  111.09  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
 6PS  CONST_01  C04  C05  N06  C02    0.00   0.0  0
 6PS  CONST_02  C08  C04  S03  C02  180.00   0.0  0
 6PS  CONST_03  C05  C04  S03  C02    0.00   0.0  0
 6PS  CONST_04  N10  N09  C08  C04  180.00   0.0  0
 6PS  CONST_05  C11  C12  C08  C04  180.00   0.0  0
 6PS  CONST_06  N06  C02  S03  C04    0.00   0.0  0
 6PS  CONST_09  S03  C02  N06  C05    0.00   0.0  0
 6PS  CONST_10  C12  C11  N10  N09    0.00   0.0  0
 6PS  CONST_11  C11  C12  C08  N09    0.00   0.0  0
 6PS  CONST_13  C08  N09  N10  C11    0.00   0.0  0
 6PS  CONST_14  C18  C17  C16  C15    0.00   0.0  0
 6PS  CONST_15  C18  C19  C20  C15    0.00   0.0  0
 6PS  CONST_16  C19  C20  C15  C16    0.00   0.0  0
 6PS  CONST_17  C19  C18  C17  C16    0.00   0.0  0
 6PS  CONST_18  C20  C15  C16  C17    0.00   0.0  0
 6PS  CONST_19  C20  C19  C18  C17    0.00   0.0  0
 6PS  CONST_21  N06  C05  C04  S03    0.00   0.0  0
 6PS  CONST_22  C08  C04  C05  N06  180.00   0.0  0
 6PS  CONST_23  N10  C11  C12  C08    0.00   0.0  0
 6PS  CONST_24  C12  C08  N09  N10    0.00   0.0  0
 6PS  CONST_25  C05  N06  C02  C01  180.00   0.0  0
 6PS  CONST_26  C04  S03  C02  C01  180.00   0.0  0
 6PS  CONST_27  C07  C05  N06  C02  180.00   0.0  0
 6PS  CONST_28  C08  C04  C05  C07    0.00   0.0  0
 6PS  CONST_29  S03  C04  C05  C07  180.00   0.0  0
 6PS  CONST_30  C13  C11  N10  N09  180.00   0.0  0
 6PS  CONST_31  C17  C16  C15  C13  180.00   0.0  0
 6PS  CONST_32  C19  C20  C15  C13  180.00   0.0  0
 6PS  CONST_33  C08  C12  C11  C13  180.00   0.0  0
 6PS  CONST_34  H7   N09  C08  C04    0.00   0.0  0
 6PS  CONST_35  H14  C12  C08  C04    0.00   0.0  0
 6PS  CONST_36  H10  C17  C16  C15  180.00   0.0  0
 6PS  CONST_37  H12  C19  C20  C15  180.00   0.0  0
 6PS  CONST_38  H13  C20  C15  C16  180.00   0.0  0
 6PS  CONST_39  H11  C18  C17  C16  180.00   0.0  0
 6PS  CONST_40  H9   C16  C17  C18  180.00   0.0  0
 6PS  Var_01    H4   C07  C05  C04   89.76  30.0  2
 6PS  Var_02    H1   C01  C02  S03   53.89  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
 6PS  chir_01  C13  C14  C15  C11  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
 6PS  plan-1  C01  0.020
 6PS  plan-1  C02  0.020
 6PS  plan-1  C04  0.020
 6PS  plan-1  C05  0.020
 6PS  plan-1  C07  0.020
 6PS  plan-1  S03  0.020
 6PS  plan-1  N06  0.020
 6PS  plan-1  C08  0.020
 6PS  plan-2  C04  0.020
 6PS  plan-2  N09  0.020
 6PS  plan-2  C11  0.020
 6PS  plan-2  C13  0.020
 6PS  plan-2  C08  0.020
 6PS  plan-2  N10  0.020
 6PS  plan-2  C12  0.020
 6PS  plan-2  H7   0.020
 6PS  plan-2  H14  0.020
 6PS  plan-3  C13  0.020
 6PS  plan-3  C15  0.020
 6PS  plan-3  C16  0.020
 6PS  plan-3  C17  0.020
 6PS  plan-3  C18  0.020
 6PS  plan-3  C19  0.020
 6PS  plan-3  C20  0.020
 6PS  plan-3  H9   0.020
 6PS  plan-3  H10  0.020
 6PS  plan-3  H11  0.020
 6PS  plan-3  H12  0.020
 6PS  plan-3  H13  0.020

