# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 04:22:22 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: (2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(nc1CCCc2ccc(C[C@H](n3nccn3)C(O)=O)cc2)c4ccccc4
#
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
 UNT  UNT  '(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid'  ligand  54  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UNT
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
 UNT  O1    O  O      0  -0.596   7.5157   0.4902   0.8469
 UNT  C2    C  C      0   0.435   6.5570   1.2776   0.7671
 UNT  O3    O  OC    -1  -0.586   6.5612   2.5094   0.9014
 UNT  C4    C  CH1    0  -0.219   5.1784   0.6014   0.5154
 UNT  N5    N  NR5    0  -0.043   4.1706   1.5742   0.1491
 UNT  N6    N  N      0  -0.247   3.1932   1.9129   0.9489
 UNT  C7    C  CR15   0  -0.169   2.5191   2.8339   0.2738
 UNT  C8    C  CR15   0  -0.153   3.1515   3.0121  -0.9548
 UNT  N9    N  N      0  -0.249   4.1969   2.1989  -0.9971
 UNT  C10   C  CH2    0  -0.529   5.2323  -0.5295  -0.5131
 UNT  C11   C  CR6    0   0.127   3.8965  -1.1910  -0.7046
 UNT  C12   C  CR16   0  -0.287   3.4132  -2.0977   0.2367
 UNT  C13   C  CR16   0  -0.299   2.1700  -2.6927   0.0854
 UNT  C14   C  CR6    0   0.122   1.3643  -2.4020  -1.0140
 UNT  C15   C  CR16   0  -0.300   1.8475  -1.4973  -1.9543
 UNT  C16   C  CR16   0  -0.291   3.0923  -0.9011  -1.8021
 UNT  C17   C  CH2    0  -0.510  -0.0015  -3.0122  -1.1539
 UNT  C18   C  CH2    0  -0.412  -1.0751  -2.1800  -0.4525
 UNT  C19   C  CH2    0  -0.532  -2.4624  -2.8118  -0.5697
 UNT  C20   C  CR5    0   0.125  -3.5286  -1.9616   0.0247
 UNT  N21   N  N      0  -0.445  -3.8701  -0.7425  -0.5257
 UNT  C22   C  CR5    0   0.498  -4.7961  -0.2687   0.2367
 UNT  O23   O  O      0  -0.435  -5.1006  -1.0791   1.2579
 UNT  C24   C  CR5    0   0.284  -4.2891  -2.1654   1.1270
 UNT  C25   C  CH3    0  -0.754  -4.3971  -3.2433   2.1329
 UNT  C26   C  CR6    0  -0.024  -5.5059   0.9953   0.1023
 UNT  C27   C  CR16   0  -0.291  -6.5187   1.3624   0.9895
 UNT  C28   C  CR16   0  -0.240  -7.1723   2.5759   0.8346
 UNT  C29   C  CR16   0  -0.255  -6.8262   3.4325  -0.2018
 UNT  C30   C  CR16   0  -0.239  -5.8190   3.0690  -1.0881
 UNT  C31   C  CR16   0  -0.285  -5.1623   1.8591  -0.9395
 UNT  H4    H  HCH1   0   0.279   4.8383   0.1909   1.4699
 UNT  H7    H  HCR5   0   0.271   1.6419   3.3094   0.6801
 UNT  H8    H  HCR5   0   0.270   2.9044   3.6658  -1.7750
 UNT  H10   H  HCH2   0   0.251   5.6050  -0.1460  -1.4651
 UNT  H10A  H  HCH2   0   0.260   5.9631  -1.2544  -0.1556
 UNT  H12   H  HCR6   0   0.242   4.0207  -2.3506   1.0993
 UNT  H13   H  HCR6   0   0.240   1.8227  -3.3993   0.8312
 UNT  H15   H  HCR6   0   0.240   1.2443  -1.2558  -2.8226
 UNT  H16   H  HCR6   0   0.238   3.4450  -0.2057  -2.5542
 UNT  H17   H  HCH2   0   0.239  -0.2582  -3.1097  -2.2126
 UNT  H17A  H  HCH2   0   0.238   0.0001  -4.0237  -0.7386
 UNT  H18   H  HCH2   0   0.232  -0.8171  -2.0618   0.6039
 UNT  H18A  H  HCH2   0   0.232  -1.0939  -1.1750  -0.8820
 UNT  H19   H  HCH2   0   0.244  -2.6916  -2.9880  -1.6252
 UNT  H19A  H  HCH2   0   0.242  -2.4605  -3.7922  -0.0882
 UNT  H25   H  HCH3   0   0.260  -4.1903  -2.8766   3.1398
 UNT  H25A  H  HCH3   0   0.259  -5.3916  -3.6931   2.1406
 UNT  H25B  H  HCH3   0   0.257  -3.6783  -4.0296   1.9115
 UNT  H27   H  HCR6   0   0.258  -6.8058   0.7079   1.8019
 UNT  H28   H  HCR6   0   0.263  -7.9554   2.8516   1.5286
 UNT  H29   H  HCR6   0   0.263  -7.3365   4.3795  -0.3178
 UNT  H30   H  HCR6   0   0.262  -5.5422   3.7324  -1.8969
 UNT  H31   H  HCR6   0   0.258  -4.3782   1.5810  -1.6315

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
 UNT  O1   C2    deloc     1.243  0.020  1.243
 UNT  O3   C2    deloc     1.239  0.020  1.239
 UNT  C2   C4    single    1.556  0.020  1.556
 UNT  C4   C10   single    1.530  0.020  1.530
 UNT  C4   N5    single    1.448  0.020  1.448
 UNT  C4   H4    single    0.970  0.020  1.090
 UNT  N5   N6    aromatic  1.308  0.020  1.308
 UNT  N5   N9    aromatic  1.306  0.020  1.306
 UNT  N6   C7    aromatic  1.326  0.020  1.326
 UNT  C7   C8    aromatic  1.393  0.020  1.393
 UNT  C7   H7    single    0.930  0.020  1.080
 UNT  N9   C8    aromatic  1.325  0.020  1.325
 UNT  C8   H8    single    0.930  0.020  1.080
 UNT  C10  C11   single    1.503  0.020  1.503
 UNT  C10  H10   single    0.970  0.020  1.090
 UNT  C10  H10A  single    0.970  0.020  1.090
 UNT  C12  C11   aromatic  1.393  0.020  1.393
 UNT  C11  C16   aromatic  1.391  0.020  1.391
 UNT  C12  C13   aromatic  1.387  0.020  1.387
 UNT  C12  H12   single    0.930  0.020  1.080
 UNT  C13  C14   aromatic  1.394  0.020  1.394
 UNT  C13  H13   single    0.930  0.020  1.080
 UNT  C14  C15   aromatic  1.391  0.020  1.391
 UNT  C14  C17   single    1.502  0.020  1.502
 UNT  C16  C15   aromatic  1.389  0.020  1.389
 UNT  C15  H15   single    0.930  0.020  1.080
 UNT  C16  H16   single    0.930  0.020  1.080
 UNT  C17  C18   single    1.529  0.020  1.529
 UNT  C17  H17   single    0.970  0.020  1.090
 UNT  C17  H17A  single    0.970  0.020  1.090
 UNT  C18  C19   single    1.529  0.020  1.529
 UNT  C18  H18   single    0.970  0.020  1.090
 UNT  C18  H18A  single    0.970  0.020  1.090
 UNT  C19  C20   single    1.488  0.020  1.488
 UNT  C19  H19   single    0.970  0.020  1.090
 UNT  C19  H19A  single    0.970  0.020  1.090
 UNT  C20  N21   aromatic  1.380  0.020  1.380
 UNT  C20  C24   aromatic  1.355  0.020  1.355
 UNT  N21  C22   aromatic  1.290  0.020  1.290
 UNT  C22  O23   aromatic  1.339  0.020  1.339
 UNT  C22  C26   single    1.456  0.020  1.456
 UNT  C24  O23   aromatic  1.362  0.020  1.362
 UNT  C24  C25   single    1.478  0.020  1.478
 UNT  C25  H25   single    0.970  0.020  1.090
 UNT  C25  H25A  single    0.970  0.020  1.090
 UNT  C25  H25B  single    0.970  0.020  1.090
 UNT  C31  C26   aromatic  1.396  0.020  1.396
 UNT  C26  C27   aromatic  1.396  0.020  1.396
 UNT  C27  C28   aromatic  1.387  0.020  1.387
 UNT  C27  H27   single    0.930  0.020  1.080
 UNT  C29  C28   aromatic  1.388  0.020  1.388
 UNT  C28  H28   single    0.930  0.020  1.080
 UNT  C30  C29   aromatic  1.390  0.020  1.390
 UNT  C29  H29   single    0.930  0.020  1.080
 UNT  C31  C30   aromatic  1.385  0.020  1.385
 UNT  C30  H30   single    0.930  0.020  1.080
 UNT  C31  H31   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
 UNT  C4    C2   O3    116.91  3.000
 UNT  C4    C2   O1    114.74  3.000
 UNT  O3    C2   O1    128.32  3.000
 UNT  H4    C4   C10   108.68  3.000
 UNT  H4    C4   N5    104.87  3.000
 UNT  C10   C4   N5    110.56  3.000
 UNT  H4    C4   C2    107.31  3.000
 UNT  N5    C4   C2    111.45  3.000
 UNT  C10   C4   C2    113.51  3.000
 UNT  N9    N5   N6    115.35  3.000
 UNT  N9    N5   C4    121.97  3.000
 UNT  N6    N5   C4    122.66  3.000
 UNT  C7    N6   N5    104.39  3.000
 UNT  H7    C7   C8    130.22  3.000
 UNT  H7    C7   N6    121.90  3.000
 UNT  C8    C7   N6    107.88  3.000
 UNT  H8    C8   N9    121.93  3.000
 UNT  H8    C8   C7    130.15  3.000
 UNT  N9    C8   C7    107.92  3.000
 UNT  C8    N9   N5    104.46  3.000
 UNT  H10A  C10  H10   106.90  3.000
 UNT  H10A  C10  C11   110.19  3.000
 UNT  H10   C10  C11   110.29  3.000
 UNT  H10A  C10  C4    107.15  3.000
 UNT  H10   C10  C4    109.79  3.000
 UNT  C11   C10  C4    112.32  3.000
 UNT  C16   C11  C12   117.91  3.000
 UNT  C16   C11  C10   121.51  3.000
 UNT  C12   C11  C10   120.57  3.000
 UNT  H12   C12  C13   119.26  3.000
 UNT  H12   C12  C11   119.64  3.000
 UNT  C13   C12  C11   121.10  3.000
 UNT  H13   C13  C14   119.55  3.000
 UNT  H13   C13  C12   119.46  3.000
 UNT  C14   C13  C12   120.99  3.000
 UNT  C17   C14  C15   121.11  3.000
 UNT  C17   C14  C13   120.95  3.000
 UNT  C15   C14  C13   117.90  3.000
 UNT  H15   C15  C16   119.39  3.000
 UNT  H15   C15  C14   119.52  3.000
 UNT  C16   C15  C14   121.09  3.000
 UNT  H16   C16  C15   119.43  3.000
 UNT  H16   C16  C11   119.56  3.000
 UNT  C15   C16  C11   121.01  3.000
 UNT  H17A  C17  H17   106.59  3.000
 UNT  H17A  C17  C18   109.29  3.000
 UNT  H17   C17  C18   109.13  3.000
 UNT  H17A  C17  C14   109.81  3.000
 UNT  H17   C17  C14   109.86  3.000
 UNT  C18   C17  C14   112.00  3.000
 UNT  H18A  C18  H18   106.51  3.000
 UNT  H18A  C18  C19   109.52  3.000
 UNT  H18   C18  C19   109.43  3.000
 UNT  H18A  C18  C17   109.41  3.000
 UNT  H18   C18  C17   109.65  3.000
 UNT  C19   C18  C17   112.16  3.000
 UNT  H19A  C19  H19   106.32  3.000
 UNT  H19A  C19  C20   109.76  3.000
 UNT  H19   C19  C20   109.10  3.000
 UNT  H19A  C19  C18   109.61  3.000
 UNT  H19   C19  C18   109.30  3.000
 UNT  C20   C19  C18   112.56  3.000
 UNT  C24   C20  N21   108.57  3.000
 UNT  C24   C20  C19   129.91  3.000
 UNT  N21   C20  C19   121.51  3.000
 UNT  C22   N21  C20   105.45  3.000
 UNT  C26   C22  O23   119.02  3.000
 UNT  C26   C22  N21   127.91  3.000
 UNT  O23   C22  N21   113.07  3.000
 UNT  C24   O23  C22   105.90  3.000
 UNT  C25   C24  O23   118.20  3.000
 UNT  C25   C24  C20   134.78  3.000
 UNT  O23   C24  C20   107.02  3.000
 UNT  H25B  C25  H25A  107.79  3.000
 UNT  H25B  C25  H25   107.78  3.000
 UNT  H25A  C25  H25   107.73  3.000
 UNT  H25B  C25  C24   109.89  3.000
 UNT  H25A  C25  C24   111.83  3.000
 UNT  H25   C25  C24   111.65  3.000
 UNT  C31   C26  C27   119.35  3.000
 UNT  C27   C26  C22   121.57  3.000
 UNT  C31   C26  C22   119.08  3.000
 UNT  H27   C27  C28   119.21  3.000
 UNT  H27   C27  C26   120.71  3.000
 UNT  C28   C27  C26   120.08  3.000
 UNT  H28   C28  C29   120.12  3.000
 UNT  H28   C28  C27   119.50  3.000
 UNT  C29   C28  C27   120.38  3.000
 UNT  H29   C29  C30   120.15  3.000
 UNT  H29   C29  C28   120.16  3.000
 UNT  C30   C29  C28   119.69  3.000
 UNT  H30   C30  C31   119.64  3.000
 UNT  H30   C30  C29   120.11  3.000
 UNT  C31   C30  C29   120.25  3.000
 UNT  H31   C31  C30   119.98  3.000
 UNT  H31   C31  C26   119.77  3.000
 UNT  C30   C31  C26   120.26  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
 UNT  CONST_01  C8   C7   N6   N5      0.00   0.0  0
 UNT  CONST_02  C7   C8   N9   N5      0.00   0.0  0
 UNT  CONST_03  C8   N9   N5   N6      0.00   0.0  0
 UNT  CONST_04  N9   C8   C7   N6      0.00   0.0  0
 UNT  CONST_05  N9   N5   N6   C7      0.00   0.0  0
 UNT  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 UNT  CONST_07  C14  C15  C16  C11     0.00   0.0  0
 UNT  CONST_08  C15  C16  C11  C12     0.00   0.0  0
 UNT  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 UNT  CONST_10  C16  C11  C12  C13     0.00   0.0  0
 UNT  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 UNT  CONST_12  O23  C22  N21  C20     0.00   0.0  0
 UNT  CONST_13  C26  C22  N21  C20   180.00   0.0  0
 UNT  CONST_14  C22  O23  C24  C20     0.00   0.0  0
 UNT  CONST_15  O23  C24  C20  N21     0.00   0.0  0
 UNT  CONST_16  C24  O23  C22  N21     0.00   0.0  0
 UNT  CONST_17  C31  C26  C22  N21     0.00   0.0  0
 UNT  CONST_18  C27  C26  C22  N21   180.00   0.0  0
 UNT  CONST_19  C24  C20  N21  C22     0.00   0.0  0
 UNT  CONST_20  C30  C31  C26  C22   180.00   0.0  0
 UNT  CONST_21  C28  C27  C26  C22   180.00   0.0  0
 UNT  CONST_22  C31  C26  C22  O23   180.00   0.0  0
 UNT  CONST_23  C27  C26  C22  O23     0.00   0.0  0
 UNT  CONST_24  C26  C22  O23  C24   180.00   0.0  0
 UNT  CONST_25  C29  C30  C31  C26     0.00   0.0  0
 UNT  CONST_26  C29  C28  C27  C26     0.00   0.0  0
 UNT  CONST_27  C30  C31  C26  C27     0.00   0.0  0
 UNT  CONST_28  C30  C29  C28  C27     0.00   0.0  0
 UNT  CONST_29  C31  C26  C27  C28     0.00   0.0  0
 UNT  CONST_30  C31  C30  C29  C28     0.00   0.0  0
 UNT  CONST_31  C7   N6   N5   C4    180.00   0.0  0
 UNT  CONST_32  C8   N9   N5   C4    180.00   0.0  0
 UNT  CONST_33  C13  C12  C11  C10   180.00   0.0  0
 UNT  CONST_34  C15  C16  C11  C10   180.00   0.0  0
 UNT  CONST_35  C17  C14  C13  C12   180.00   0.0  0
 UNT  CONST_36  C17  C14  C15  C16   180.00   0.0  0
 UNT  CONST_37  C22  N21  C20  C19   180.00   0.0  0
 UNT  CONST_38  O23  C24  C20  C19   180.00   0.0  0
 UNT  CONST_39  C25  C24  C20  N21   180.00   0.0  0
 UNT  CONST_40  C25  C24  O23  C22   180.00   0.0  0
 UNT  CONST_41  H7   C7   N6   N5    180.00   0.0  0
 UNT  CONST_42  H8   C8   N9   N5    180.00   0.0  0
 UNT  CONST_43  H13  C13  C12  C11   180.00   0.0  0
 UNT  CONST_44  H15  C15  C16  C11   180.00   0.0  0
 UNT  CONST_45  H16  C16  C11  C12   180.00   0.0  0
 UNT  CONST_46  H12  C12  C13  C14   180.00   0.0  0
 UNT  CONST_47  H31  C31  C26  C22     0.00   0.0  0
 UNT  CONST_48  H27  C27  C26  C22     0.00   0.0  0
 UNT  CONST_49  H30  C30  C31  C26   180.00   0.0  0
 UNT  CONST_50  H28  C28  C27  C26   180.00   0.0  0
 UNT  CONST_51  H29  C29  C28  C27   180.00   0.0  0
 UNT  Var_01    C12  C11  C10  C4    -77.05  30.0  2
 UNT  Var_02    C18  C17  C14  C13    87.47  30.0  2
 UNT  Var_03    N21  C20  C19  C18    66.79  30.0  2
 UNT  Var_04    H25  C25  C24  C20   120.41  30.0  2
 UNT  Var_05    C19  C18  C17  C14  -178.90  30.0  3
 UNT  Var_06    C20  C19  C18  C17  -175.89  30.0  3

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
 UNT  chir_01  C4  C2  C10  N5  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
 UNT  plan-1  C4   0.020
 UNT  plan-1  N5   0.020
 UNT  plan-1  N6   0.020
 UNT  plan-1  C7   0.020
 UNT  plan-1  C8   0.020
 UNT  plan-1  N9   0.020
 UNT  plan-1  H7   0.020
 UNT  plan-1  H8   0.020
 UNT  plan-2  C19  0.020
 UNT  plan-2  C20  0.020
 UNT  plan-2  N21  0.020
 UNT  plan-2  C22  0.020
 UNT  plan-2  O23  0.020
 UNT  plan-2  C24  0.020
 UNT  plan-2  C25  0.020
 UNT  plan-2  C26  0.020
 UNT  plan-3  C10  0.020
 UNT  plan-3  C11  0.020
 UNT  plan-3  C12  0.020
 UNT  plan-3  C13  0.020
 UNT  plan-3  C14  0.020
 UNT  plan-3  C15  0.020
 UNT  plan-3  C16  0.020
 UNT  plan-3  C17  0.020
 UNT  plan-3  H12  0.020
 UNT  plan-3  H13  0.020
 UNT  plan-3  H15  0.020
 UNT  plan-3  H16  0.020
 UNT  plan-4  C22  0.020
 UNT  plan-4  C26  0.020
 UNT  plan-4  C27  0.020
 UNT  plan-4  C28  0.020
 UNT  plan-4  C29  0.020
 UNT  plan-4  C30  0.020
 UNT  plan-4  C31  0.020
 UNT  plan-4  H27  0.020
 UNT  plan-4  H28  0.020
 UNT  plan-4  H29  0.020
 UNT  plan-4  H30  0.020
 UNT  plan-4  H31  0.020
 UNT  plan-5  O1   0.020
 UNT  plan-5  C2   0.020
 UNT  plan-5  O3   0.020
 UNT  plan-5  C4   0.020

