# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 17:56:28 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
#
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
 18V  18V  2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine  ligand  54  30  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_18V
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
 18V  FAE  F  F     0  -0.378   5.3480  -4.2494   1.5746
 18V  CAK  C  CH2   0  -0.033   4.4327  -4.3036   0.5291
 18V  CAL  C  CH2   0  -0.243   3.7272  -2.9876   0.3770
 18V  OAS  O  O2    0  -0.467   4.6736  -2.0166  -0.0240
 18V  CBA  C  CR6   0   0.356   4.2671  -0.7417  -0.1611
 18V  CAI  C  CR16  0  -0.437   2.9641  -0.3095  -0.0257
 18V  CAZ  C  CR6   0   0.304   5.2877   0.1856  -0.4698
 18V  OAR  O  O2    0  -0.456   6.5197  -0.3278  -0.5877
 18V  CAB  C  CH3   0  -0.439   7.5839   0.5462  -0.9112
 18V  CAG  C  CR16  0  -0.368   4.9603   1.5227  -0.6244
 18V  CAF  C  CR16  0  -0.338   3.6448   1.9503  -0.4805
 18V  CAX  C  CR6   0   0.098   2.6379   1.0460  -0.1845
 18V  CBD  C  CR5   0   0.014   1.2453   1.4571  -0.0355
 18V  NAQ  N  N     0  -0.407   0.2687   0.6459   0.2244
 18V  SAU  S  S2    0   0.234   0.7399   3.1077  -0.1999
 18V  CBC  C  CR5   0  -0.245  -0.8907   2.6407   0.0977
 18V  CAM  C  CH2   0  -0.510  -2.0003   3.6367   0.1464
 18V  CAJ  C  CH2   0  -0.413  -2.1545   4.2853   1.5245
 18V  CAA  C  CH3   0  -0.667  -3.2637   5.3257   1.5473
 18V  CBB  C  CR5   0   0.345  -0.9288   1.2945   0.3119
 18V  CAN  C  CH2   0  -0.646  -2.1656   0.5106   0.5929
 18V  SAT  S  S2    0   0.041  -2.7663  -0.1540  -0.9927
 18V  C2   C  CR6   0   0.240  -4.1861  -1.0800  -0.5137
 18V  N3   N  N     0  -0.500  -4.7730  -1.6783  -1.5335
 18V  N1   N  N     0  -0.483  -4.5298  -1.0938   0.7546
 18V  C6   C  CR6   0   0.501  -5.6263  -1.8160   1.0553
 18V  NAC  N  NH2   0  -0.831  -5.9672  -1.8698   2.3585
 18V  C5   C  CR16  0  -0.499  -6.3439  -2.4930   0.0736
 18V  C4   C  CR6   0   0.493  -5.8718  -2.3923  -1.2365
 18V  NAD  N  NH2   0  -0.834  -6.5071  -2.9778  -2.2674
 18V  H1   H  HCH2  0   0.221   4.9682  -4.5734  -0.3826
 18V  H2   H  HCH2  0   0.224   3.6965  -5.0782   0.7480
 18V  H3   H  HCH2  0   0.239   2.9405  -3.1107  -0.3759
 18V  H4   H  HCH2  0   0.242   3.2468  -2.7008   1.3191
 18V  H5   H  HCR6  0   0.284   2.1689  -1.0069   0.1995
 18V  H6   H  HCH3  0   0.232   7.4347   1.0279  -1.8807
 18V  H7   H  HCH3  0   0.232   7.7236   1.3175  -0.1497
 18V  H8   H  HCH3  0   0.263   8.4808  -0.0659  -0.9577
 18V  H9   H  HCR6  0   0.290   5.7210   2.2556  -0.8552
 18V  H10  H  HCR6  0   0.255   3.4346   3.0052  -0.6080
 18V  H11  H  HCH2  0   0.259  -1.8376   4.4120  -0.6070
 18V  H12  H  HCH2  0   0.252  -2.9319   3.1388  -0.1349
 18V  H13  H  HCH2  0   0.228  -2.3535   3.5068   2.2657
 18V  H14  H  HCH2  0   0.226  -1.2063   4.7470   1.8122
 18V  H15  H  HCH3  0   0.222  -3.0664   6.1257   0.8319
 18V  H16  H  HCH3  0   0.222  -4.2287   4.8837   1.2938
 18V  H17  H  HCH3  0   0.234  -3.3575   5.7799   2.5339
 18V  H18  H  HCH2  0   0.300  -1.9495  -0.3134   1.2709
 18V  H19  H  HCH2  0   0.288  -2.9414   1.1267   1.0425
 18V  H20  H  HNH2  0   0.391  -5.5549  -1.1987   2.9841
 18V  H21  H  HNH2  0   0.399  -6.8733  -2.2192   2.6181
 18V  H22  H  HCR6  0   0.269  -7.2304  -3.0651   0.3130
 18V  H23  H  HNH2  0   0.401  -7.2332  -3.6514  -2.0989
 18V  H24  H  HNH2  0   0.393  -6.0527  -3.0111  -3.1633

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
 18V  CAJ  CAM  single    1.531  0.020  1.531
 18V  CAJ  CAA  single    1.521  0.020  1.521
 18V  CAM  CBC  single    1.492  0.020  1.492
 18V  SAU  CBC  aromatic  1.722  0.020  1.722
 18V  SAU  CBD  aromatic  1.734  0.020  1.734
 18V  CBC  CBB  aromatic  1.364  0.020  1.364
 18V  CAF  CAG  aromatic  1.391  0.020  1.391
 18V  CAF  CAX  aromatic  1.385  0.020  1.385
 18V  CAB  OAR  single    1.415  0.020  1.415
 18V  CAG  CAZ  aromatic  1.385  0.020  1.385
 18V  NAC  C6   single    1.348  0.020  1.348
 18V  C5   C6   aromatic  1.392  0.020  1.392
 18V  C5   C4   aromatic  1.396  0.020  1.396
 18V  C6   N1   aromatic  1.347  0.020  1.347
 18V  CBD  CAX  single    1.460  0.020  1.460
 18V  CBD  NAQ  aromatic  1.296  0.020  1.296
 18V  NAD  C4   single    1.345  0.020  1.345
 18V  C4   N3   aromatic  1.344  0.020  1.344
 18V  N1   C2   aromatic  1.314  0.020  1.314
 18V  CAX  CAI  aromatic  1.403  0.020  1.403
 18V  N3   C2   aromatic  1.320  0.020  1.320
 18V  C2   SAT  single    1.761  0.020  1.761
 18V  CBB  NAQ  aromatic  1.365  0.020  1.365
 18V  CBB  CAN  single    1.491  0.020  1.491
 18V  CAZ  OAR  single    1.340  0.020  1.340
 18V  CAZ  CBA  aromatic  1.413  0.020  1.413
 18V  SAT  CAN  single    1.821  0.020  1.821
 18V  CAI  CBA  aromatic  1.379  0.020  1.379
 18V  CBA  OAS  single    1.345  0.020  1.345
 18V  OAS  CAL  single    1.414  0.020  1.414
 18V  CAL  CAK  single    1.501  0.020  1.501
 18V  CAK  FAE  single    1.391  0.020  1.391
 18V  CAK  H1   single    0.970  0.020  1.090
 18V  CAK  H2   single    0.970  0.020  1.090
 18V  CAL  H3   single    0.970  0.020  1.090
 18V  CAL  H4   single    0.970  0.020  1.090
 18V  CAI  H5   single    0.930  0.020  1.080
 18V  CAB  H6   single    0.970  0.020  1.090
 18V  CAB  H7   single    0.970  0.020  1.090
 18V  CAB  H8   single    0.970  0.020  1.090
 18V  CAG  H9   single    0.930  0.020  1.080
 18V  CAF  H10  single    0.930  0.020  1.080
 18V  CAM  H11  single    0.970  0.020  1.090
 18V  CAM  H12  single    0.970  0.020  1.090
 18V  CAJ  H13  single    0.970  0.020  1.090
 18V  CAJ  H14  single    0.970  0.020  1.090
 18V  CAA  H15  single    0.970  0.020  1.090
 18V  CAA  H16  single    0.970  0.020  1.090
 18V  CAA  H17  single    0.970  0.020  1.090
 18V  CAN  H18  single    0.970  0.020  1.090
 18V  CAN  H19  single    0.970  0.020  1.090
 18V  NAC  H20  single    0.890  0.020  1.040
 18V  NAC  H21  single    0.890  0.020  1.040
 18V  C5   H22  single    0.930  0.020  1.080
 18V  NAD  H23  single    0.890  0.020  1.040
 18V  NAD  H24  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
 18V  H2   CAK  H1   108.86  3.000
 18V  H2   CAK  CAL  109.01  3.000
 18V  H1   CAK  CAL  111.27  3.000
 18V  H2   CAK  FAE  108.73  3.000
 18V  H1   CAK  FAE  108.35  3.000
 18V  CAL  CAK  FAE  110.58  3.000
 18V  H4   CAL  H3   107.78  3.000
 18V  H4   CAL  OAS  110.95  3.000
 18V  H3   CAL  OAS  111.28  3.000
 18V  H4   CAL  CAK  110.39  3.000
 18V  H3   CAL  CAK  107.97  3.000
 18V  OAS  CAL  CAK  108.43  3.000
 18V  CBA  OAS  CAL  118.52  3.000
 18V  CAZ  CBA  CAI  119.87  3.000
 18V  CAI  CBA  OAS  124.92  3.000
 18V  CAZ  CBA  OAS  115.21  3.000
 18V  H5   CAI  CAX  118.40  3.000
 18V  H5   CAI  CBA  120.86  3.000
 18V  CAX  CAI  CBA  120.74  3.000
 18V  CAG  CAZ  OAR  125.27  3.000
 18V  OAR  CAZ  CBA  115.58  3.000
 18V  CAG  CAZ  CBA  119.15  3.000
 18V  CAB  OAR  CAZ  118.36  3.000
 18V  H8   CAB  H7   108.78  3.000
 18V  H8   CAB  H6   108.84  3.000
 18V  H7   CAB  H6   108.94  3.000
 18V  H8   CAB  OAR  106.41  3.000
 18V  H7   CAB  OAR  111.89  3.000
 18V  H6   CAB  OAR  111.87  3.000
 18V  H9   CAG  CAF  118.63  3.000
 18V  H9   CAG  CAZ  120.78  3.000
 18V  CAF  CAG  CAZ  120.59  3.000
 18V  H10  CAF  CAX  121.32  3.000
 18V  H10  CAF  CAG  118.09  3.000
 18V  CAX  CAF  CAG  120.59  3.000
 18V  CBD  CAX  CAF  122.10  3.000
 18V  CBD  CAX  CAI  118.84  3.000
 18V  CAF  CAX  CAI  119.06  3.000
 18V  SAU  CBD  NAQ  113.28  3.000
 18V  NAQ  CBD  CAX  124.27  3.000
 18V  SAU  CBD  CAX  122.45  3.000
 18V  CBB  NAQ  CBD  112.12  3.000
 18V  CBC  SAU  CBD   90.08  3.000
 18V  CBB  CBC  CAM  129.28  3.000
 18V  CBB  CBC  SAU  108.75  3.000
 18V  CAM  CBC  SAU  121.93  3.000
 18V  H12  CAM  H11  105.82  3.000
 18V  H12  CAM  CAJ  109.80  3.000
 18V  H11  CAM  CAJ  109.57  3.000
 18V  H12  CAM  CBC  108.75  3.000
 18V  H11  CAM  CBC  109.89  3.000
 18V  CAJ  CAM  CBC  112.78  3.000
 18V  H14  CAJ  H13  106.27  3.000
 18V  H14  CAJ  CAA  109.86  3.000
 18V  H13  CAJ  CAA  110.13  3.000
 18V  H14  CAJ  CAM  109.18  3.000
 18V  H13  CAJ  CAM  109.08  3.000
 18V  CAA  CAJ  CAM  112.13  3.000
 18V  H17  CAA  H16  107.64  3.000
 18V  H17  CAA  H15  107.67  3.000
 18V  H16  CAA  H15  107.73  3.000
 18V  H17  CAA  CAJ  111.18  3.000
 18V  H16  CAA  CAJ  111.36  3.000
 18V  H15  CAA  CAJ  111.09  3.000
 18V  CAN  CBB  CBC  124.88  3.000
 18V  CAN  CBB  NAQ  119.34  3.000
 18V  CBC  CBB  NAQ  115.76  3.000
 18V  H19  CAN  H18  108.23  3.000
 18V  H19  CAN  SAT  109.34  3.000
 18V  H18  CAN  SAT  109.36  3.000
 18V  H19  CAN  CBB  111.81  3.000
 18V  H18  CAN  CBB  110.53  3.000
 18V  SAT  CAN  CBB  107.54  3.000
 18V  C2   SAT  CAN  102.77  3.000
 18V  N1   C2   N3   128.65  3.000
 18V  N3   C2   SAT  112.74  3.000
 18V  N1   C2   SAT  118.60  3.000
 18V  C4   N3   C2   115.71  3.000
 18V  C6   N1   C2   115.72  3.000
 18V  C5   C6   NAC  122.14  3.000
 18V  C5   C6   N1   121.54  3.000
 18V  NAC  C6   N1   116.30  3.000
 18V  H21  NAC  H20  116.14  3.000
 18V  H21  NAC  C6   119.44  3.000
 18V  H20  NAC  C6   118.10  3.000
 18V  H22  C5   C4   121.52  3.000
 18V  H22  C5   C6   121.57  3.000
 18V  C4   C5   C6   116.90  3.000
 18V  NAD  C4   C5   121.87  3.000
 18V  NAD  C4   N3   116.63  3.000
 18V  C5   C4   N3   121.48  3.000
 18V  H24  NAD  H23  117.01  3.000
 18V  H24  NAD  C4   118.95  3.000
 18V  H23  NAD  C4   120.31  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
 18V  CONST_01  CAF  CAG  CAZ  CBA    0.00   0.0  0
 18V  CONST_02  CAF  CAX  CAI  CBA    0.00   0.0  0
 18V  CONST_03  CBD  CAX  CAI  CBA  180.00   0.0  0
 18V  CONST_04  CAG  CAF  CAX  CAI    0.00   0.0  0
 18V  CONST_05  SAU  CBD  CAX  CAI  180.00   0.0  0
 18V  CONST_06  NAQ  CBD  CAX  CAI    0.00   0.0  0
 18V  CONST_07  CAG  CAZ  CBA  CAI    0.00   0.0  0
 18V  CONST_08  CAX  CAF  CAG  CAZ    0.00   0.0  0
 18V  CONST_09  CAX  CAI  CBA  CAZ    0.00   0.0  0
 18V  CONST_10  CBD  CAX  CAF  CAG  180.00   0.0  0
 18V  CONST_11  SAU  CBD  CAX  CAF    0.00   0.0  0
 18V  CONST_12  NAQ  CBD  CAX  CAF  180.00   0.0  0
 18V  CONST_13  CBC  SAU  CBD  CAX  180.00   0.0  0
 18V  CONST_14  CBB  NAQ  CBD  CAX  180.00   0.0  0
 18V  CONST_15  CBB  CBC  SAU  CBD    0.00   0.0  0
 18V  CONST_16  CBC  CBB  NAQ  CBD    0.00   0.0  0
 18V  CONST_17  CBC  SAU  CBD  NAQ    0.00   0.0  0
 18V  CONST_18  SAU  CBC  CBB  NAQ    0.00   0.0  0
 18V  CONST_19  CBB  NAQ  CBD  SAU    0.00   0.0  0
 18V  CONST_20  C5   C6   N1   C2     0.00   0.0  0
 18V  CONST_21  C5   C4   N3   C2     0.00   0.0  0
 18V  CONST_22  C6   C5   C4   N3     0.00   0.0  0
 18V  CONST_23  C6   N1   C2   N3     0.00   0.0  0
 18V  CONST_24  C4   C5   C6   N1     0.00   0.0  0
 18V  CONST_25  C4   N3   C2   N1     0.00   0.0  0
 18V  CONST_26  CAG  CAZ  CBA  OAS  180.00   0.0  0
 18V  CONST_27  CAX  CAI  CBA  OAS  180.00   0.0  0
 18V  CONST_28  OAR  CAZ  CBA  CAI  180.00   0.0  0
 18V  CONST_29  CAF  CAG  CAZ  OAR  180.00   0.0  0
 18V  CONST_30  CAM  CBC  SAU  CBD  180.00   0.0  0
 18V  CONST_31  CAN  CBB  NAQ  CBD  180.00   0.0  0
 18V  CONST_32  CAM  CBC  CBB  NAQ  180.00   0.0  0
 18V  CONST_33  CAN  CBB  CBC  SAU  180.00   0.0  0
 18V  CONST_34  C6   N1   C2   SAT  180.00   0.0  0
 18V  CONST_35  C4   N3   C2   SAT  180.00   0.0  0
 18V  CONST_36  NAC  C6   N1   C2   180.00   0.0  0
 18V  CONST_37  NAD  C4   N3   C2   180.00   0.0  0
 18V  CONST_38  NAD  C4   C5   C6   180.00   0.0  0
 18V  CONST_39  C4   C5   C6   NAC  180.00   0.0  0
 18V  CONST_40  H9   CAG  CAZ  CBA  180.00   0.0  0
 18V  CONST_41  H10  CAF  CAX  CAI  180.00   0.0  0
 18V  CONST_42  H5   CAI  CBA  CAZ  180.00   0.0  0
 18V  CONST_43  H22  C5   C4   N3   180.00   0.0  0
 18V  CONST_44  H23  NAD  C4   N3   180.00   0.0  0
 18V  CONST_45  H24  NAD  C4   N3     0.00   0.0  0
 18V  CONST_47  H21  NAC  C6   N1   180.00   0.0  0
 18V  Var_01    CAZ  CBA  OAS  CAL  175.63  30.0  2
 18V  Var_02    CAG  CAZ  OAR  CAB   -0.79  30.0  2
 18V  Var_03    SAT  CAN  CBB  NAQ  -83.95  30.0  2
 18V  Var_04    CAJ  CAM  CBC  SAU  -84.97  30.0  2
 18V  Var_05    N1   C2   SAT  CAN    1.39  30.0  2
 18V  Var_06    CAA  CAJ  CAM  CBC  178.40  30.0  1
 18V  Var_07    H3   CAL  OAS  CBA   64.40  30.0  3
 18V  Var_08    H6   CAB  OAR  CAZ  -61.21  30.0  3
 18V  Var_09    OAS  CAL  CAK  FAE   65.71  30.0  2
 18V  Var_10    H15  CAA  CAJ  CAM  -59.90  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
 18V  plan-1  CAX  0.020
 18V  plan-1  CBD  0.020
 18V  plan-1  NAQ  0.020
 18V  plan-1  SAU  0.020
 18V  plan-1  CBC  0.020
 18V  plan-1  CAM  0.020
 18V  plan-1  CBB  0.020
 18V  plan-1  CAN  0.020
 18V  plan-2  OAS  0.020
 18V  plan-2  CBA  0.020
 18V  plan-2  CAI  0.020
 18V  plan-2  CAZ  0.020
 18V  plan-2  OAR  0.020
 18V  plan-2  CAG  0.020
 18V  plan-2  CAF  0.020
 18V  plan-2  CAX  0.020
 18V  plan-2  CBD  0.020
 18V  plan-2  H5   0.020
 18V  plan-2  H9   0.020
 18V  plan-2  H10  0.020
 18V  plan-3  SAT  0.020
 18V  plan-3  C2   0.020
 18V  plan-3  N3   0.020
 18V  plan-3  N1   0.020
 18V  plan-3  C6   0.020
 18V  plan-3  NAC  0.020
 18V  plan-3  C5   0.020
 18V  plan-3  C4   0.020
 18V  plan-3  NAD  0.020
 18V  plan-3  H22  0.020
 18V  plan-4  C6   0.020
 18V  plan-4  NAC  0.020
 18V  plan-4  H20  0.020
 18V  plan-4  H21  0.020
 18V  plan-5  C4   0.020
 18V  plan-5  NAD  0.020
 18V  plan-5  H23  0.020
 18V  plan-5  H24  0.020

