# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:24:35 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]([C@@H]1OC(=NC1=O)N)c2c[nH]c3ccccc23
#
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
 NQ7  NQ7  (5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one  ligand  31  18  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NQ7
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
 NQ7  C10  C  CR16  0  -0.379  -2.3301   1.3333  -0.4312
 NQ7  C17  C  CR5   0   0.414   2.5229   1.5207  -0.0743
 NQ7  C01  C  CH3   0  -0.690   1.3342  -0.0218   2.2324
 NQ7  C02  C  CH1   0  -0.365   0.4706   0.5215   1.0983
 NQ7  C03  C  CR5   0   0.046  -0.7586  -0.2988   0.8586
 NQ7  C04  C  CR15  0  -0.085  -0.9769  -1.6015   1.2095
 NQ7  N05  N  NR15  0  -0.691  -2.2093  -2.0040   0.7787
 NQ7  C06  C  CR56  0   0.356  -2.8245  -0.9715   0.1350
 NQ7  C07  C  CR16  0  -0.304  -4.0796  -0.8972  -0.4671
 NQ7  C08  C  CR16  0  -0.284  -4.4378   0.3042  -1.0481
 NQ7  C09  C  CR16  0  -0.267  -3.5722   1.4108  -1.0303
 NQ7  C11  C  CR56  0   0.029  -1.9379   0.1278   0.1632
 NQ7  C12  C  CR15  0  -0.118   1.2559   0.6832  -0.2051
 NQ7  O13  O  O     0  -0.447   1.7747  -0.5712  -0.6554
 NQ7  C14  C  CR5   0   0.726   3.0928  -0.4238  -0.7276
 NQ7  N15  N  NH2   0  -0.804   3.7905  -1.4668  -1.1170
 NQ7  N16  N  N     0  -0.531   3.5905   0.7478  -0.4105
 NQ7  H1   H  HCR6  0   0.240  -1.6746   2.1967  -0.4198
 NQ7  H2   H  HCH3  0   0.248   2.1842   0.6286   2.4396
 NQ7  H3   H  HCH3  0   0.253   0.7488  -0.0907   3.1485
 NQ7  H4   H  HCH3  0   0.234   1.7212  -1.0181   2.0156
 NQ7  H5   H  HCH1  0   0.265   0.1603   1.5385   1.3643
 NQ7  H6   H  HCR5  0   0.283  -0.3424  -2.2881   1.7473
 NQ7  H7   H  HNR5  0   0.409  -2.5998  -2.9183   0.9323
 NQ7  H8   H  HCR6  0   0.259  -4.7493  -1.7477  -0.4804
 NQ7  H9   H  HCR6  0   0.249  -5.4048   0.3947  -1.5265
 NQ7  H10  H  HCR6  0   0.246  -3.8879   2.3363  -1.4943
 NQ7  H11  H  HCR5  0   0.308   0.6128   1.0885  -0.9918
 NQ7  H12  H  HNH2  0   0.429   4.7928  -1.4048  -1.1734
 NQ7  H13  H  HNH2  0   0.429   3.3506  -2.3470  -1.3292
 NQ7  O18  O  O     0  -0.458   2.5439   2.6803   0.2834

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
 NQ7  N15  C14  single    1.314  0.020  1.314
 NQ7  C14  N16  double    1.312  0.020  1.312
 NQ7  C14  O13  single    1.328  0.020  1.328
 NQ7  N16  C17  single    1.360  0.020  1.360
 NQ7  O13  C12  single    1.430  0.020  1.430
 NQ7  C01  C02  single    1.526  0.020  1.526
 NQ7  C17  O18  double    1.214  0.020  1.214
 NQ7  C17  C12  single    1.524  0.020  1.524
 NQ7  C12  C02  single    1.530  0.020  1.530
 NQ7  C02  C03  single    1.497  0.020  1.497
 NQ7  C03  C04  aromatic  1.367  0.020  1.367
 NQ7  C03  C11  aromatic  1.434  0.020  1.434
 NQ7  C04  N05  aromatic  1.366  0.020  1.366
 NQ7  C11  C10  aromatic  1.400  0.020  1.400
 NQ7  C11  C06  aromatic  1.413  0.020  1.413
 NQ7  N05  C06  aromatic  1.363  0.020  1.363
 NQ7  C10  C09  aromatic  1.381  0.020  1.381
 NQ7  C06  C07  aromatic  1.394  0.020  1.394
 NQ7  C09  C08  aromatic  1.405  0.020  1.405
 NQ7  C07  C08  aromatic  1.382  0.020  1.382
 NQ7  C10  H1   single    0.930  0.020  1.080
 NQ7  C01  H2   single    0.970  0.020  1.090
 NQ7  C01  H3   single    0.970  0.020  1.090
 NQ7  C01  H4   single    0.970  0.020  1.090
 NQ7  C02  H5   single    0.970  0.020  1.090
 NQ7  C04  H6   single    0.930  0.020  1.080
 NQ7  N05  H7   single    0.860  0.020  1.020
 NQ7  C07  H8   single    0.930  0.020  1.080
 NQ7  C08  H9   single    0.930  0.020  1.080
 NQ7  C09  H10  single    0.930  0.020  1.080
 NQ7  C12  H11  single    0.970  0.020  1.090
 NQ7  N15  H12  single    0.860  0.020  1.020
 NQ7  N15  H13  single    0.860  0.020  1.020

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
 NQ7  H1   C10  C11  120.79  3.000
 NQ7  H1   C10  C09  120.24  3.000
 NQ7  C11  C10  C09  118.97  3.000
 NQ7  O18  C17  N16  127.03  3.000
 NQ7  O18  C17  C12  124.37  3.000
 NQ7  N16  C17  C12  108.60  3.000
 NQ7  H4   C01  H3   107.47  3.000
 NQ7  H4   C01  H2   107.83  3.000
 NQ7  H3   C01  H2   107.28  3.000
 NQ7  H4   C01  C02  112.24  3.000
 NQ7  H3   C01  C02  110.09  3.000
 NQ7  H2   C01  C02  111.72  3.000
 NQ7  H5   C02  C12  104.71  3.000
 NQ7  H5   C02  C03  108.35  3.000
 NQ7  C12  C02  C03  110.05  3.000
 NQ7  H5   C02  C01  108.08  3.000
 NQ7  C03  C02  C01  112.87  3.000
 NQ7  C12  C02  C01  112.35  3.000
 NQ7  C11  C03  C04  106.06  3.000
 NQ7  C11  C03  C02  126.15  3.000
 NQ7  C04  C03  C02  127.76  3.000
 NQ7  H6   C04  N05  120.02  3.000
 NQ7  H6   C04  C03  129.85  3.000
 NQ7  N05  C04  C03  110.12  3.000
 NQ7  H7   N05  C06  125.82  3.000
 NQ7  H7   N05  C04  124.73  3.000
 NQ7  C06  N05  C04  109.44  3.000
 NQ7  C11  C06  C07  122.16  3.000
 NQ7  C07  C06  N05  130.58  3.000
 NQ7  C11  C06  N05  107.26  3.000
 NQ7  H8   C07  C08  121.17  3.000
 NQ7  H8   C07  C06  121.36  3.000
 NQ7  C08  C07  C06  117.47  3.000
 NQ7  H9   C08  C09  119.35  3.000
 NQ7  H9   C08  C07  119.34  3.000
 NQ7  C09  C08  C07  121.32  3.000
 NQ7  H10  C09  C08  119.23  3.000
 NQ7  H10  C09  C10  119.75  3.000
 NQ7  C08  C09  C10  121.02  3.000
 NQ7  C06  C11  C03  107.12  3.000
 NQ7  C06  C11  C10  119.06  3.000
 NQ7  C03  C11  C10  133.82  3.000
 NQ7  H11  C12  O13  108.17  3.000
 NQ7  H11  C12  C02  110.49  3.000
 NQ7  O13  C12  C02  111.20  3.000
 NQ7  H11  C12  C17  110.29  3.000
 NQ7  C02  C12  C17  114.30  3.000
 NQ7  O13  C12  C17  101.97  3.000
 NQ7  C14  O13  C12  106.24  3.000
 NQ7  N16  C14  N15  125.39  3.000
 NQ7  N16  C14  O13  117.55  3.000
 NQ7  N15  C14  O13  117.06  3.000
 NQ7  H13  N15  H12  118.53  3.000
 NQ7  H13  N15  C14  121.64  3.000
 NQ7  H12  N15  C14  119.79  3.000
 NQ7  C14  N16  C17  105.63  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
 NQ7  CONST_01  C04  C03  C11  C10  180.00   0.0  0
 NQ7  CONST_02  N05  C06  C11  C10  180.00   0.0  0
 NQ7  CONST_03  C07  C06  C11  C10    0.00   0.0  0
 NQ7  CONST_04  C07  C08  C09  C10    0.00   0.0  0
 NQ7  CONST_05  C06  N05  C04  C03    0.00   0.0  0
 NQ7  CONST_06  C09  C10  C11  C03  180.00   0.0  0
 NQ7  CONST_07  N05  C06  C11  C03    0.00   0.0  0
 NQ7  CONST_08  C07  C06  C11  C03  180.00   0.0  0
 NQ7  CONST_09  C06  C11  C03  C04    0.00   0.0  0
 NQ7  CONST_10  C11  C06  N05  C04    0.00   0.0  0
 NQ7  CONST_11  C07  C06  N05  C04  180.00   0.0  0
 NQ7  CONST_12  C11  C03  C04  N05    0.00   0.0  0
 NQ7  CONST_13  C08  C07  C06  N05  180.00   0.0  0
 NQ7  CONST_14  C09  C10  C11  C06    0.00   0.0  0
 NQ7  CONST_15  C09  C08  C07  C06    0.00   0.0  0
 NQ7  CONST_16  C11  C10  C09  C08    0.00   0.0  0
 NQ7  CONST_17  C11  C06  C07  C08    0.00   0.0  0
 NQ7  CONST_18  O13  C14  N16  C17    0.00   0.0  0
 NQ7  CONST_19  C02  C03  C11  C10    0.00   0.0  0
 NQ7  CONST_20  N05  C04  C03  C02  180.00   0.0  0
 NQ7  CONST_21  C06  C11  C03  C02  180.00   0.0  0
 NQ7  CONST_22  N15  C14  N16  C17  180.00   0.0  0
 NQ7  CONST_23  H9   C08  C09  C10  180.00   0.0  0
 NQ7  CONST_24  H7   N05  C04  C03  180.00   0.0  0
 NQ7  CONST_25  H1   C10  C11  C03    0.00   0.0  0
 NQ7  CONST_26  H8   C07  C06  N05    0.00   0.0  0
 NQ7  CONST_27  H6   C04  N05  C06  180.00   0.0  0
 NQ7  CONST_28  H10  C09  C08  C07  180.00   0.0  0
 NQ7  CONST_29  H12  N15  C14  O13  180.00   0.0  0
 NQ7  CONST_30  H13  N15  C14  O13    0.00   0.0  0
 NQ7  Var_01    N16  C14  O13  C12   -0.67  30.0  1
 NQ7  Var_02    O18  C17  N16  C14  179.95  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
 NQ7  chir_01  C02  C01  C12  C03  negativ
 NQ7  chir_02  C12  O13  C02  C17  negativ

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
 NQ7  plan-1  C10  0.020
 NQ7  plan-1  C02  0.020
 NQ7  plan-1  C03  0.020
 NQ7  plan-1  C04  0.020
 NQ7  plan-1  N05  0.020
 NQ7  plan-1  C06  0.020
 NQ7  plan-1  C07  0.020
 NQ7  plan-1  C08  0.020
 NQ7  plan-1  C09  0.020
 NQ7  plan-1  C11  0.020
 NQ7  plan-1  H1   0.020
 NQ7  plan-1  H6   0.020
 NQ7  plan-1  H7   0.020
 NQ7  plan-1  H8   0.020
 NQ7  plan-1  H9   0.020
 NQ7  plan-1  H10  0.020
 NQ7  plan-2  C17  0.020
 NQ7  plan-2  O13  0.020
 NQ7  plan-2  C14  0.020
 NQ7  plan-2  N15  0.020
 NQ7  plan-2  N16  0.020
 NQ7  plan-2  H12  0.020
 NQ7  plan-2  H13  0.020
 NQ7  plan-3  C17  0.020
 NQ7  plan-3  C12  0.020
 NQ7  plan-3  N16  0.020
 NQ7  plan-3  O18  0.020

