# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 11:10:26 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c1NC(=O)NCc2ccccc2C(F)(F)F)c3ccccc3
#
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
 6UH  6UH  1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea  ligand  43  27  .  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_6UH
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
 6UH  C2   C  CR5   0   0.231  -3.4083   0.1701  -0.0639
 6UH  C3   C  CR6   0   0.061  -3.1591  -1.1900   0.4263
 6UH  C5   C  CR16  0  -0.237  -1.6578  -3.0278   0.8662
 6UH  C7   C  CR16  0  -0.238  -3.9991  -3.2566   1.3496
 6UH  C9   C  CR5   0   0.014  -2.5685   1.3199  -0.0012
 6UH  C10  C  C     0   0.720  -0.2079   1.7501  -0.2661
 6UH  C11  C  CH2   0  -0.377   2.2316   2.0512  -0.2514
 6UH  C12  C  CR6   0   0.120   3.3077   1.0676   0.1531
 6UH  C13  C  CR16  0  -0.289   4.1488   1.4381   1.1962
 6UH  C15  C  CR16  0  -0.250   5.3107  -0.6534   1.0956
 6UH  F2   F  F     0  -0.300   2.9721  -1.8881  -1.9880
 6UH  F    F  F     0  -0.314   2.7800   0.1432  -2.6478
 6UH  F1   F  F     0  -0.310   1.3426  -0.6900  -1.2799
 6UH  C17  C  CR6   0  -0.255   3.4920  -0.1977  -0.4248
 6UH  C16  C  CR16  0  -0.279   4.4892  -1.0430   0.0474
 6UH  C14  C  CR16  0  -0.230   5.1421   0.5934   1.6709
 6UH  N2   N  NH1   0  -0.669   0.9754   1.7437   0.3898
 6UH  O1   O  O     0  -0.516  -0.3323   2.0242  -1.4494
 6UH  N1   N  NH1   0  -0.784  -1.2851   1.4237   0.5236
 6UH  C1   C  CR5   0   0.427  -3.3157   2.3085  -0.5565
 6UH  C    C  CH3   0  -0.751  -3.0486   3.7399  -0.8024
 6UH  N    N  N     0  -0.177  -4.5510   0.4744  -0.6144
 6UH  O    O  O     0  -0.336  -4.4869   1.7961  -0.9345
 6UH  C8   C  CR16  0  -0.286  -4.2196  -1.9647   0.8992
 6UH  C6   C  CR16  0  -0.257  -2.7169  -3.7916   1.3367
 6UH  C4   C  CR16  0  -0.303  -1.8751  -1.7344   0.4136
 6UH  H1   H  HCR6  0   0.262  -0.6571  -3.4393   0.8486
 6UH  H2   H  HCR6  0   0.263  -4.8301  -3.8447   1.7163
 6UH  H3   H  HCH2  0   0.265   2.5657   3.0537   0.0293
 6UH  H4   H  HCH2  0   0.272   2.0712   2.0739  -1.3257
 6UH  H5   H  HCR6  0   0.267   4.0226   2.4161   1.6445
 6UH  H6   H  HCR6  0   0.270   6.0796  -1.3252   1.4521
 6UH  H7   H  HCR6  0   0.274   4.6425  -2.0173  -0.3942
 6UH  H8   H  HCR6  0   0.269   5.7790   0.9131   2.4850
 6UH  H9   H  HNH1  0   0.399   0.9927   1.5930   1.3859
 6UH  H10  H  HNH1  0   0.406  -1.1395   1.1296   1.4772
 6UH  H11  H  HCH3  0   0.272  -2.7313   3.9096  -1.8320
 6UH  H12  H  HCH3  0   0.269  -3.9344   4.3452  -0.6147
 6UH  H13  H  HCH3  0   0.264  -2.2500   4.0828  -0.1480
 6UH  H14  H  HCR6  0   0.258  -5.2193  -1.5510   0.9236
 6UH  H15  H  HCR6  0   0.263  -2.5434  -4.7987   1.6925
 6UH  H16  H  HCR6  0   0.250  -1.0401  -1.1612   0.0357
 6UH  C18  C  CT    0   1.063   2.6488  -0.6576  -1.5785

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
 6UH  O1   C10  double    1.221  0.020  1.221
 6UH  F    C18  single    1.342  0.020  1.342
 6UH  C    C1   single    1.477  0.020  1.477
 6UH  O    C1   aromatic  1.333  0.020  1.333
 6UH  O    N    aromatic  1.361  0.020  1.361
 6UH  C1   C9   aromatic  1.358  0.020  1.358
 6UH  N    C2   aromatic  1.304  0.020  1.304
 6UH  C10  N1   single    1.375  0.020  1.375
 6UH  C10  N2   single    1.353  0.020  1.353
 6UH  C4   C5   aromatic  1.387  0.020  1.387
 6UH  C4   C3   aromatic  1.395  0.020  1.395
 6UH  C9   C2   aromatic  1.425  0.020  1.425
 6UH  C9   N1   single    1.390  0.020  1.390
 6UH  C2   C3   single    1.467  0.020  1.467
 6UH  C11  N2   single    1.444  0.020  1.444
 6UH  C11  C12  single    1.513  0.020  1.513
 6UH  C18  F2   single    1.337  0.020  1.337
 6UH  C18  F1   single    1.340  0.020  1.340
 6UH  C18  C17  single    1.501  0.020  1.501
 6UH  C5   C6   aromatic  1.388  0.020  1.388
 6UH  C3   C8   aromatic  1.396  0.020  1.396
 6UH  C17  C12  aromatic  1.403  0.020  1.403
 6UH  C17  C16  aromatic  1.390  0.020  1.390
 6UH  C12  C13  aromatic  1.390  0.020  1.390
 6UH  C6   C7   aromatic  1.389  0.020  1.389
 6UH  C8   C7   aromatic  1.386  0.020  1.386
 6UH  C16  C15  aromatic  1.388  0.020  1.388
 6UH  C13  C14  aromatic  1.388  0.020  1.388
 6UH  C15  C14  aromatic  1.383  0.020  1.383
 6UH  C5   H1   single    0.930  0.020  1.080
 6UH  C7   H2   single    0.930  0.020  1.080
 6UH  C11  H3   single    0.970  0.020  1.090
 6UH  C11  H4   single    0.970  0.020  1.090
 6UH  C13  H5   single    0.930  0.020  1.080
 6UH  C15  H6   single    0.930  0.020  1.080
 6UH  C16  H7   single    0.930  0.020  1.080
 6UH  C14  H8   single    0.930  0.020  1.080
 6UH  N2   H9   single    0.860  0.020  1.020
 6UH  N1   H10  single    0.860  0.020  1.020
 6UH  C    H11  single    0.970  0.020  1.090
 6UH  C    H12  single    0.970  0.020  1.090
 6UH  C    H13  single    0.970  0.020  1.090
 6UH  C8   H14  single    0.930  0.020  1.080
 6UH  C6   H15  single    0.930  0.020  1.080
 6UH  C4   H16  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
 6UH  N    C2   C9   110.27  3.000
 6UH  C9   C2   C3   129.28  3.000
 6UH  N    C2   C3   120.41  3.000
 6UH  C4   C3   C8   119.07  3.000
 6UH  C8   C3   C2   119.91  3.000
 6UH  C4   C3   C2   121.02  3.000
 6UH  H1   C5   C4   119.60  3.000
 6UH  H1   C5   C6   120.13  3.000
 6UH  C4   C5   C6   120.27  3.000
 6UH  H2   C7   C6   120.17  3.000
 6UH  H2   C7   C8   119.64  3.000
 6UH  C6   C7   C8   120.19  3.000
 6UH  C1   C9   N1   127.43  3.000
 6UH  N1   C9   C2   128.37  3.000
 6UH  C1   C9   C2   104.19  3.000
 6UH  N1   C10  O1   122.02  3.000
 6UH  N1   C10  N2   113.93  3.000
 6UH  O1   C10  N2   124.06  3.000
 6UH  H4   C11  H3   106.25  3.000
 6UH  H4   C11  N2   108.37  3.000
 6UH  H3   C11  N2   110.32  3.000
 6UH  H4   C11  C12  112.52  3.000
 6UH  H3   C11  C12  108.06  3.000
 6UH  N2   C11  C12  111.20  3.000
 6UH  C17  C12  C13  118.02  3.000
 6UH  C13  C12  C11  117.24  3.000
 6UH  C17  C12  C11  124.72  3.000
 6UH  H5   C13  C14  119.44  3.000
 6UH  H5   C13  C12  118.72  3.000
 6UH  C14  C13  C12  121.84  3.000
 6UH  H6   C15  C14  120.62  3.000
 6UH  H6   C15  C16  119.71  3.000
 6UH  C14  C15  C16  119.67  3.000
 6UH  C16  C17  C18  118.54  3.000
 6UH  C16  C17  C12  120.18  3.000
 6UH  C18  C17  C12  121.26  3.000
 6UH  H7   C16  C17  120.75  3.000
 6UH  H7   C16  C15  118.55  3.000
 6UH  C17  C16  C15  120.70  3.000
 6UH  H8   C14  C15  120.50  3.000
 6UH  H8   C14  C13  119.92  3.000
 6UH  C15  C14  C13  119.58  3.000
 6UH  H9   N2   C11  117.14  3.000
 6UH  H9   N2   C10  119.67  3.000
 6UH  C11  N2   C10  123.01  3.000
 6UH  H10  N1   C10  119.95  3.000
 6UH  H10  N1   C9   117.93  3.000
 6UH  C10  N1   C9   121.61  3.000
 6UH  O    C1   C    118.97  3.000
 6UH  O    C1   C9   108.63  3.000
 6UH  C    C1   C9   132.40  3.000
 6UH  H13  C    H12  108.55  3.000
 6UH  H13  C    H11  107.78  3.000
 6UH  H12  C    H11  108.23  3.000
 6UH  H13  C    C1   109.76  3.000
 6UH  H12  C    C1   111.28  3.000
 6UH  H11  C    C1   111.14  3.000
 6UH  O    N    C2   106.53  3.000
 6UH  N    O    C1   110.36  3.000
 6UH  H14  C8   C7   119.74  3.000
 6UH  H14  C8   C3   119.82  3.000
 6UH  C7   C8   C3   120.44  3.000
 6UH  H15  C6   C7   120.22  3.000
 6UH  H15  C6   C5   120.08  3.000
 6UH  C7   C6   C5   119.70  3.000
 6UH  H16  C4   C5   119.17  3.000
 6UH  H16  C4   C3   120.48  3.000
 6UH  C5   C4   C3   120.34  3.000
 6UH  C17  C18  F1   112.55  3.000
 6UH  C17  C18  F    112.00  3.000
 6UH  F1   C18  F    106.69  3.000
 6UH  C17  C18  F2   112.43  3.000
 6UH  F1   C18  F2   106.37  3.000
 6UH  F    C18  F2   106.35  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
 6UH  CONST_01  C1   O    N    C2      0.00   0.0  0
 6UH  CONST_02  O    C1   C9   C2      0.00   0.0  0
 6UH  CONST_03  C5   C4   C3   C2    180.00   0.0  0
 6UH  CONST_04  C7   C8   C3   C2    180.00   0.0  0
 6UH  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 6UH  CONST_06  O    N    C2   C3    180.00   0.0  0
 6UH  CONST_07  C1   C9   C2   C3    180.00   0.0  0
 6UH  CONST_08  C6   C7   C8   C3      0.00   0.0  0
 6UH  CONST_09  C8   C3   C4   C5      0.00   0.0  0
 6UH  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 6UH  CONST_11  C4   C5   C6   C7      0.00   0.0  0
 6UH  CONST_12  C4   C3   C8   C7      0.00   0.0  0
 6UH  CONST_13  N    O    C1   C9      0.00   0.0  0
 6UH  CONST_14  O    N    C2   C9      0.00   0.0  0
 6UH  CONST_17  C15  C16  C17  C12     0.00   0.0  0
 6UH  CONST_18  C15  C14  C13  C12     0.00   0.0  0
 6UH  CONST_19  C16  C17  C12  C13     0.00   0.0  0
 6UH  CONST_20  C16  C15  C14  C13     0.00   0.0  0
 6UH  CONST_21  C14  C13  C12  C17     0.00   0.0  0
 6UH  CONST_22  C14  C15  C16  C17     0.00   0.0  0
 6UH  CONST_23  N    C2   C9   C1      0.00   0.0  0
 6UH  CONST_26  C    C1   C9   C2    180.00   0.0  0
 6UH  CONST_27  N1   C9   C2   C3      0.00   0.0  0
 6UH  CONST_28  C16  C17  C12  C11   180.00   0.0  0
 6UH  CONST_29  C14  C13  C12  C11   180.00   0.0  0
 6UH  CONST_30  C18  C17  C12  C13   180.00   0.0  0
 6UH  CONST_31  C18  C17  C16  C15   180.00   0.0  0
 6UH  CONST_32  O    C1   C9   N1    180.00   0.0  0
 6UH  CONST_33  N    C2   C9   N1    180.00   0.0  0
 6UH  CONST_34  N    O    C1   C     180.00   0.0  0
 6UH  CONST_35  H16  C4   C3   C2      0.00   0.0  0
 6UH  CONST_36  H14  C8   C3   C2      0.00   0.0  0
 6UH  CONST_37  H1   C5   C4   C3    180.00   0.0  0
 6UH  CONST_38  H2   C7   C8   C3    180.00   0.0  0
 6UH  CONST_39  H7   C16  C17  C12   180.00   0.0  0
 6UH  CONST_40  H8   C14  C13  C12   180.00   0.0  0
 6UH  CONST_41  H6   C15  C14  C13   180.00   0.0  0
 6UH  CONST_42  H5   C13  C14  C15   180.00   0.0  0
 6UH  CONST_43  H15  C6   C7   C8    180.00   0.0  0
 6UH  CONST_47  O1   C10  N1   C9      0.00   0.0  0
 6UH  CONST_48  N2   C10  N1   C9    180.00   0.0  0
 6UH  CONST_49  O1   C10  N2   C11     0.00   0.0  0
 6UH  CONST_50  N1   C10  N2   C11   180.00   0.0  0
 6UH  CONST_51  H9   N2   C10  O1    180.00   0.0  0
 6UH  Var_01    F    C18  C17  C12    60.41  30.0  3
 6UH  Var_02    N2   C11  C12  C13   -95.85  30.0  2
 6UH  Var_03    H11  C    C1   C9     98.03  30.0  2
 6UH  Var_04    C12  C11  N2   C10  -135.51  30.0  1

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
 6UH  plan-1  C2   0.020
 6UH  plan-1  C3   0.020
 6UH  plan-1  C9   0.020
 6UH  plan-1  N1   0.020
 6UH  plan-1  C1   0.020
 6UH  plan-1  C    0.020
 6UH  plan-1  N    0.020
 6UH  plan-1  O    0.020
 6UH  plan-2  C11  0.020
 6UH  plan-2  C12  0.020
 6UH  plan-2  C13  0.020
 6UH  plan-2  C15  0.020
 6UH  plan-2  C17  0.020
 6UH  plan-2  C16  0.020
 6UH  plan-2  C14  0.020
 6UH  plan-2  H5   0.020
 6UH  plan-2  H6   0.020
 6UH  plan-2  H7   0.020
 6UH  plan-2  H8   0.020
 6UH  plan-2  C18  0.020
 6UH  plan-3  C2   0.020
 6UH  plan-3  C3   0.020
 6UH  plan-3  C5   0.020
 6UH  plan-3  C7   0.020
 6UH  plan-3  C8   0.020
 6UH  plan-3  C6   0.020
 6UH  plan-3  C4   0.020
 6UH  plan-3  H1   0.020
 6UH  plan-3  H2   0.020
 6UH  plan-3  H14  0.020
 6UH  plan-3  H15  0.020
 6UH  plan-3  H16  0.020
 6UH  plan-4  C9   0.020
 6UH  plan-4  C10  0.020
 6UH  plan-4  C11  0.020
 6UH  plan-4  N2   0.020
 6UH  plan-4  O1   0.020
 6UH  plan-4  N1   0.020
 6UH  plan-4  H9   0.020
 6UH  plan-4  H10  0.020

