# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 09:16:04 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2NC(=O)N([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
#
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
 1FX  1FX  (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide  ligand  50  29  .  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_1FX
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
 1FX  O28  O  O     0  -0.438  -1.3499   0.3561   2.0821
 1FX  C27  C  CR6   0   0.619  -1.5345   0.6087   0.9093
 1FX  C29  C  CR66  0  -0.111  -2.7625   1.2369   0.4206
 1FX  C30  C  CR16  0  -0.452  -3.8023   1.5205   1.3075
 1FX  C5   C  CR66  0   0.421  -2.8867   1.5499  -0.9280
 1FX  N6   N  NR16  0  -0.771  -1.8377   1.2730  -1.7708
 1FX  C4   C  CR16  0  -0.300  -4.0548   2.1468  -1.4031
 1FX  C3   C  CR16  0  -0.392  -5.0833   2.4242  -0.5279
 1FX  C2   C  CR6   0   0.541  -4.9409   2.1064   0.8175
 1FX  F1   F  F     0  -0.311  -5.9508   2.3838   1.6547
 1FX  N10  N  NR6   0  -0.592  -0.5937   0.2945  -0.0615
 1FX  C8   C  CR6   0   0.723  -0.6737   0.6897  -1.3924
 1FX  O9   O  O     0  -0.470   0.2471   0.5122  -2.1625
 1FX  C11  C  CH1   0  -0.266   0.6478  -0.3539   0.3437
 1FX  C19  C  C     0   0.590   1.7705   0.6811   0.2081
 1FX  N21  N  NH1   0  -0.727   3.0192   0.1523   0.0467
 1FX  C22  C  CR5   0   0.289   4.1994   0.8620  -0.0296
 1FX  N23  N  N     0  -0.390   4.3193   2.1311  -0.2213
 1FX  C24  C  CR15  0  -0.009   5.6392   2.4896  -0.2464
 1FX  C25  C  CR15  0  -0.508   6.5346   1.4886  -0.0797
 1FX  S26  S  S2    0   0.211   5.6998   0.0013   0.1392
 1FX  O20  O  O     0  -0.424   1.5471   1.8640   0.3080
 1FX  C12  C  CH2   0  -0.470   0.8880  -1.7156  -0.3220
 1FX  C13  C  CH1   0  -0.229  -0.3174  -2.6555  -0.3321
 1FX  C14  C  CH2   0  -0.414  -0.0048  -3.8765  -1.1998
 1FX  C15  C  CH2   0  -0.433  -1.1628  -4.8678  -1.2350
 1FX  C16  C  CH2   0  -0.430  -1.5697  -5.2991   0.1695
 1FX  C17  C  CH2   0  -0.429  -1.8889  -4.0889   1.0397
 1FX  C18  C  CH2   0  -0.433  -0.7271  -3.1007   1.0721
 1FX  H1   H  HCR6  0   0.293  -3.7085   1.2805   2.3581
 1FX  H2   H  HNR6  0   0.434  -1.9012   1.5464  -2.7414
 1FX  H3   H  HCR6  0   0.298  -4.1543   2.3905  -2.4525
 1FX  H4   H  HCR6  0   0.300  -5.9942   2.8857  -0.8853
 1FX  H5   H  HCH1  0   0.337   0.5548  -0.5230   1.4190
 1FX  H6   H  HNH1  0   0.439   3.1007  -0.8522   0.0088
 1FX  H7   H  HCR5  0   0.276   5.9027   3.5259  -0.4007
 1FX  H8   H  HCR5  0   0.311   7.6113   1.5363  -0.0772
 1FX  H9   H  HCH2  0   0.262   1.2540  -1.5873  -1.3410
 1FX  H10  H  HCH2  0   0.247   1.6807  -2.2205   0.2409
 1FX  H11  H  HCH1  0   0.218  -1.1702  -2.1394  -0.7917
 1FX  H12  H  HCH2  0   0.228   0.2424  -3.5518  -2.2142
 1FX  H13  H  HCH2  0   0.209   0.8901  -4.3738  -0.8066
 1FX  H14  H  HCH2  0   0.209  -2.0204  -4.4014  -1.7326
 1FX  H15  H  HCH2  0   0.227  -0.8901  -5.7374  -1.8380
 1FX  H16  H  HCH2  0   0.227  -2.4284  -5.9736   0.1269
 1FX  H17  H  HCH2  0   0.207  -0.7512  -5.8667   0.6261
 1FX  H18  H  HCH2  0   0.210  -2.7804  -3.5865   0.6483
 1FX  H19  H  HCH2  0   0.227  -2.1354  -4.4056   2.0559
 1FX  H20  H  HCH2  0   0.210   0.1364  -3.5730   1.5564
 1FX  H21  H  HCH2  0   0.237  -0.9965  -2.2438   1.6936

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
 1FX  C15  C16  single    1.525  0.020  1.525
 1FX  C15  C14  single    1.525  0.020  1.525
 1FX  C16  C17  single    1.524  0.020  1.524
 1FX  F1   C2   single    1.341  0.020  1.341
 1FX  C14  C13  single    1.530  0.020  1.530
 1FX  C17  C18  single    1.526  0.020  1.526
 1FX  C2   C30  aromatic  1.371  0.020  1.371
 1FX  C2   C3   aromatic  1.390  0.020  1.390
 1FX  C30  C29  aromatic  1.396  0.020  1.396
 1FX  C3   C4   aromatic  1.379  0.020  1.379
 1FX  C13  C18  single    1.529  0.020  1.529
 1FX  C13  C12  single    1.529  0.020  1.529
 1FX  O28  C27  double    1.214  0.020  1.214
 1FX  C29  C27  single    1.463  0.020  1.463
 1FX  C29  C5   aromatic  1.390  0.020  1.390
 1FX  C4   C5   aromatic  1.395  0.020  1.395
 1FX  C27  N10  single    1.388  0.020  1.388
 1FX  C12  C11  single    1.535  0.020  1.535
 1FX  C5   N6   single    1.374  0.020  1.374
 1FX  N10  C11  single    1.458  0.020  1.458
 1FX  N10  C8   single    1.391  0.020  1.391
 1FX  N6   C8   single    1.356  0.020  1.356
 1FX  C11  C19  single    1.533  0.020  1.533
 1FX  C8   O9   double    1.213  0.020  1.213
 1FX  O20  C19  double    1.208  0.020  1.208
 1FX  C19  N21  single    1.366  0.020  1.366
 1FX  N21  C22  single    1.379  0.020  1.379
 1FX  C22  S26  aromatic  1.738  0.020  1.738
 1FX  C22  N23  aromatic  1.289  0.020  1.289
 1FX  S26  C25  aromatic  1.720  0.020  1.720
 1FX  N23  C24  aromatic  1.368  0.020  1.368
 1FX  C25  C24  aromatic  1.353  0.020  1.353
 1FX  C30  H1   single    0.930  0.020  1.080
 1FX  N6   H2   single    0.860  0.020  1.020
 1FX  C4   H3   single    0.930  0.020  1.080
 1FX  C3   H4   single    0.930  0.020  1.080
 1FX  C11  H5   single    0.970  0.020  1.090
 1FX  N21  H6   single    0.860  0.020  1.020
 1FX  C24  H7   single    0.930  0.020  1.080
 1FX  C25  H8   single    0.930  0.020  1.080
 1FX  C12  H9   single    0.970  0.020  1.090
 1FX  C12  H10  single    0.970  0.020  1.090
 1FX  C13  H11  single    0.970  0.020  1.090
 1FX  C14  H12  single    0.970  0.020  1.090
 1FX  C14  H13  single    0.970  0.020  1.090
 1FX  C15  H14  single    0.970  0.020  1.090
 1FX  C15  H15  single    0.970  0.020  1.090
 1FX  C16  H16  single    0.970  0.020  1.090
 1FX  C16  H17  single    0.970  0.020  1.090
 1FX  C17  H18  single    0.970  0.020  1.090
 1FX  C17  H19  single    0.970  0.020  1.090
 1FX  C18  H20  single    0.970  0.020  1.090
 1FX  C18  H21  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
 1FX  N10  C27  C29  115.62  3.000
 1FX  N10  C27  O28  121.71  3.000
 1FX  C29  C27  O28  122.66  3.000
 1FX  C5   C29  C30  120.27  3.000
 1FX  C5   C29  C27  119.72  3.000
 1FX  C30  C29  C27  120.01  3.000
 1FX  H1   C30  C2   120.93  3.000
 1FX  H1   C30  C29  120.49  3.000
 1FX  C2   C30  C29  118.58  3.000
 1FX  C4   C5   N6   121.11  3.000
 1FX  N6   C5   C29  118.79  3.000
 1FX  C4   C5   C29  120.10  3.000
 1FX  H2   N6   C8   116.01  3.000
 1FX  H2   N6   C5   119.13  3.000
 1FX  C8   N6   C5   124.82  3.000
 1FX  H3   C4   C3   120.12  3.000
 1FX  H3   C4   C5   120.25  3.000
 1FX  C3   C4   C5   119.63  3.000
 1FX  H4   C3   C2   120.24  3.000
 1FX  H4   C3   C4   120.28  3.000
 1FX  C2   C3   C4   119.48  3.000
 1FX  F1   C2   C3   118.69  3.000
 1FX  C3   C2   C30  121.92  3.000
 1FX  F1   C2   C30  119.39  3.000
 1FX  C11  N10  C8   116.19  3.000
 1FX  C8   N10  C27  124.48  3.000
 1FX  C11  N10  C27  118.91  3.000
 1FX  O9   C8   N10  121.48  3.000
 1FX  O9   C8   N6   122.50  3.000
 1FX  N10  C8   N6   116.02  3.000
 1FX  H5   C11  C12  107.64  3.000
 1FX  H5   C11  C19  104.71  3.000
 1FX  C12  C11  C19  116.49  3.000
 1FX  H5   C11  N10  105.65  3.000
 1FX  C19  C11  N10  107.38  3.000
 1FX  C12  C11  N10  114.04  3.000
 1FX  O20  C19  N21  123.92  3.000
 1FX  N21  C19  C11  114.75  3.000
 1FX  O20  C19  C11  121.23  3.000
 1FX  H6   N21  C22  116.18  3.000
 1FX  H6   N21  C19  117.65  3.000
 1FX  C22  N21  C19  126.14  3.000
 1FX  S26  C22  N23  114.94  3.000
 1FX  N23  C22  N21  126.47  3.000
 1FX  S26  C22  N21  118.59  3.000
 1FX  C24  N23  C22  110.51  3.000
 1FX  H7   C24  C25  124.44  3.000
 1FX  H7   C24  N23  119.30  3.000
 1FX  C25  C24  N23  116.25  3.000
 1FX  H8   C25  S26  121.53  3.000
 1FX  H8   C25  C24  128.95  3.000
 1FX  S26  C25  C24  109.52  3.000
 1FX  C25  S26  C22   88.76  3.000
 1FX  H10  C12  H9   106.95  3.000
 1FX  H10  C12  C13  106.89  3.000
 1FX  H9   C12  C13  109.32  3.000
 1FX  H10  C12  C11  107.42  3.000
 1FX  H9   C12  C11  110.71  3.000
 1FX  C13  C12  C11  115.15  3.000
 1FX  H11  C13  C18  108.25  3.000
 1FX  H11  C13  C14  107.25  3.000
 1FX  C18  C13  C14  110.07  3.000
 1FX  H11  C13  C12  109.05  3.000
 1FX  C18  C13  C12  112.60  3.000
 1FX  C14  C13  C12  109.47  3.000
 1FX  H13  C14  H12  106.43  3.000
 1FX  H13  C14  C15  109.47  3.000
 1FX  H12  C14  C15  110.08  3.000
 1FX  H13  C14  C13  108.98  3.000
 1FX  H12  C14  C13  109.59  3.000
 1FX  C15  C14  C13  112.13  3.000
 1FX  H15  C15  H14  106.47  3.000
 1FX  H15  C15  C16  110.47  3.000
 1FX  H14  C15  C16  109.26  3.000
 1FX  H15  C15  C14  109.91  3.000
 1FX  H14  C15  C14  109.16  3.000
 1FX  C16  C15  C14  111.43  3.000
 1FX  H17  C16  H16  106.47  3.000
 1FX  H17  C16  C17  109.25  3.000
 1FX  H16  C16  C17  110.35  3.000
 1FX  H17  C16  C15  109.34  3.000
 1FX  H16  C16  C15  110.39  3.000
 1FX  C17  C16  C15  110.93  3.000
 1FX  H19  C17  H18  106.36  3.000
 1FX  H19  C17  C18  109.86  3.000
 1FX  H18  C17  C18  109.28  3.000
 1FX  H19  C17  C16  110.37  3.000
 1FX  H18  C17  C16  109.31  3.000
 1FX  C18  C17  C16  111.53  3.000
 1FX  H21  C18  H20  106.31  3.000
 1FX  H21  C18  C17  109.42  3.000
 1FX  H20  C18  C17  109.27  3.000
 1FX  H21  C18  C13  111.11  3.000
 1FX  H20  C18  C13  108.65  3.000
 1FX  C17  C18  C13  111.91  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
 1FX  CONST_01  C3   C2   C30  C29    0.00   0.0  0
 1FX  CONST_02  C3   C4   C5   C29    0.00   0.0  0
 1FX  CONST_03  C4   C3   C2   C30    0.00   0.0  0
 1FX  CONST_04  C4   C5   C29  C30    0.00   0.0  0
 1FX  CONST_05  C2   C30  C29  C5     0.00   0.0  0
 1FX  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 1FX  CONST_07  C24  C25  S26  C22    0.00   0.0  0
 1FX  CONST_08  C25  C24  N23  C22    0.00   0.0  0
 1FX  CONST_09  C25  S26  C22  N23    0.00   0.0  0
 1FX  CONST_10  S26  C25  C24  N23    0.00   0.0  0
 1FX  CONST_11  S26  C22  N23  C24    0.00   0.0  0
 1FX  CONST_12  N6   C8   N10  C27    0.00   0.0  0
 1FX  CONST_13  C8   N10  C27  C29    0.00   0.0  0
 1FX  CONST_14  N10  C8   N6   C5     0.00   0.0  0
 1FX  CONST_15  F1   C2   C30  C29  180.00   0.0  0
 1FX  CONST_16  F1   C2   C3   C4   180.00   0.0  0
 1FX  CONST_17  C25  S26  C22  N21  180.00   0.0  0
 1FX  CONST_18  C24  N23  C22  N21  180.00   0.0  0
 1FX  CONST_19  C8   N10  C27  O28  180.00   0.0  0
 1FX  CONST_20  O9   C8   N10  C27  180.00   0.0  0
 1FX  CONST_21  C11  N10  C27  C29  180.00   0.0  0
 1FX  CONST_22  O9   C8   N6   C5   180.00   0.0  0
 1FX  CONST_23  C11  N10  C8   N6   180.00   0.0  0
 1FX  CONST_24  H1   C30  C29  C27    0.00   0.0  0
 1FX  CONST_25  H3   C4   C5   C29  180.00   0.0  0
 1FX  CONST_26  H4   C3   C2   C30  180.00   0.0  0
 1FX  CONST_27  H8   C25  S26  C22  180.00   0.0  0
 1FX  CONST_28  H7   C24  N23  C22  180.00   0.0  0
 1FX  CONST_29  H2   N6   C8   N10  180.00   0.0  0
 1FX  CONST_30  S26  C22  N21  C19  180.00   0.0  0
 1FX  CONST_31  N23  C22  N21  C19    0.00   0.0  0
 1FX  CONST_32  C11  N10  C27  O28    0.00   0.0  0
 1FX  CONST_33  C11  N10  C8   O9     0.00   0.0  0
 1FX  CONST_34  H6   N21  C22  N23  180.00   0.0  0
 1FX  CONST_35  C22  N21  C19  C11  180.00   0.0  0
 1FX  CONST_36  O20  C19  N21  C22    0.00   0.0  0
 1FX  Var_01    C16  C15  C14  C13  -55.47  30.0  1
 1FX  Var_02    C16  C17  C18  C13   55.72  30.0  1
 1FX  Var_03    C17  C16  C15  C14   54.84  30.0  1
 1FX  Var_04    C18  C17  C16  C15  -55.03  30.0  1

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
 1FX  chir_01  C11  C12  N10  C19  positiv
 1FX  chir_02  C13  C12  C18  C14  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
 1FX  plan-1  N21  0.020
 1FX  plan-1  C22  0.020
 1FX  plan-1  N23  0.020
 1FX  plan-1  C24  0.020
 1FX  plan-1  C25  0.020
 1FX  plan-1  S26  0.020
 1FX  plan-1  H7   0.020
 1FX  plan-1  H8   0.020
 1FX  plan-2  O28  0.020
 1FX  plan-2  C27  0.020
 1FX  plan-2  C29  0.020
 1FX  plan-2  C30  0.020
 1FX  plan-2  C5   0.020
 1FX  plan-2  N6   0.020
 1FX  plan-2  C4   0.020
 1FX  plan-2  C3   0.020
 1FX  plan-2  C2   0.020
 1FX  plan-2  F1   0.020
 1FX  plan-2  N10  0.020
 1FX  plan-2  C8   0.020
 1FX  plan-2  O9   0.020
 1FX  plan-2  C11  0.020
 1FX  plan-2  H1   0.020
 1FX  plan-2  H2   0.020
 1FX  plan-2  H3   0.020
 1FX  plan-2  H4   0.020
 1FX  plan-3  C11  0.020
 1FX  plan-3  C19  0.020
 1FX  plan-3  N21  0.020
 1FX  plan-3  C22  0.020
 1FX  plan-3  O20  0.020
 1FX  plan-3  H6   0.020

