# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:48:31 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCO1)Cc2onc(n2)C3CC3
#
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
 X0G  X0G  4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine  ligand  30  15  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_X0G
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
 X0G  C4   C  CH2   0  -0.306  18.8625  39.6872   1.2019
 X0G  C5   C  CH2   0  -0.389  19.0629  38.2678   3.1245
 X0G  C6   C  CR5   0   0.524  18.4142  37.1268   3.8326
 X0G  C7   C  CR5   0   0.361  17.1908  35.6294   4.5856
 X0G  C8   C  CH1   0  -0.375  16.0521  34.7271   4.7506
 X0G  C9   C  CH2   0  -0.469  14.6679  35.2290   4.4357
 X0G  C10  C  CH2   0  -0.470  15.3172  34.2468   3.5268
 X0G  N1   N  NT    0  -0.425  18.5896  38.3776   1.7701
 X0G  N2   N  N     0  -0.172  18.2307  35.5957   5.3625
 X0G  C3   C  CH2   0  -0.188  18.2840  39.7638  -0.1980
 X0G  N3   N  N     0  -0.457  17.2668  36.5830   3.6085
 X0G  C1   C  CH2   0  -0.312  19.1257  37.3373   0.9077
 X0G  C2   C  CH2   0  -0.185  18.5451  37.4763  -0.4863
 X0G  O1   O  O2    0  -0.478  18.8016  38.7511  -1.0305
 X0G  O2   O  O     0  -0.334  19.0445  36.5841   4.8618
 X0G  H7   H  HCH2  0   0.206  19.9429  39.9044   1.1688
 X0G  H8   H  HCH2  0   0.248  18.3944  40.4568   1.8206
 X0G  H9   H  HCH2  0   0.251  20.1568  38.1682   3.2045
 X0G  H10  H  HCH2  0   0.295  18.7993  39.1805   3.6696
 X0G  H11  H  HCH1  0   0.283  16.1519  34.0320   5.5746
 X0G  H12  H  HCH2  0   0.261  14.5703  36.2524   4.0975
 X0G  H13  H  HCH2  0   0.267  13.8691  34.8889   5.0810
 X0G  H14  H  HCH2  0   0.261  15.6679  34.5966   2.5646
 X0G  H15  H  HCH2  0   0.267  14.9716  33.2219   3.5370
 X0G  H5   H  HCH2  0   0.238  18.5347  40.7233  -0.6528
 X0G  H6   H  HCH2  0   0.202  17.1888  39.6918  -0.1396
 X0G  H2   H  HCH2  0   0.249  18.8575  36.3530   1.2982
 X0G  H1   H  HCH2  0   0.208  20.2266  37.3828   0.8600
 X0G  H4   H  HCH2  0   0.202  17.4635  37.2843  -0.4480
 X0G  H3   H  HCH2  0   0.237  18.9945  36.7386  -1.1524

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
 X0G  O1   C2   single    1.410  0.020  1.410
 X0G  O1   C3   single    1.409  0.020  1.409
 X0G  C2   C1   single    1.516  0.020  1.516
 X0G  C3   C4   single    1.517  0.020  1.517
 X0G  C1   N1   single    1.454  0.020  1.454
 X0G  C4   N1   single    1.453  0.020  1.453
 X0G  N1   C5   single    1.439  0.020  1.439
 X0G  C5   C6   single    1.491  0.020  1.491
 X0G  C6   N3   aromatic  1.289  0.020  1.289
 X0G  C6   O2   aromatic  1.323  0.020  1.323
 X0G  N3   C7   aromatic  1.367  0.020  1.367
 X0G  O2   N2   aromatic  1.375  0.020  1.375
 X0G  C10  C8   single    1.506  0.020  1.506
 X0G  C10  C9   single    1.487  0.020  1.487
 X0G  C7   N2   aromatic  1.298  0.020  1.298
 X0G  C7   C8   single    1.462  0.020  1.462
 X0G  C8   C9   single    1.506  0.020  1.506
 X0G  C4   H7   single    0.970  0.020  1.090
 X0G  C4   H8   single    0.970  0.020  1.090
 X0G  C5   H9   single    0.970  0.020  1.090
 X0G  C5   H10  single    0.970  0.020  1.090
 X0G  C8   H11  single    0.970  0.020  1.090
 X0G  C9   H12  single    0.970  0.020  1.090
 X0G  C9   H13  single    0.970  0.020  1.090
 X0G  C10  H14  single    0.970  0.020  1.090
 X0G  C10  H15  single    0.970  0.020  1.090
 X0G  C3   H5   single    0.970  0.020  1.090
 X0G  C3   H6   single    0.970  0.020  1.090
 X0G  C1   H2   single    0.970  0.020  1.090
 X0G  C1   H1   single    0.970  0.020  1.090
 X0G  C2   H4   single    0.970  0.020  1.090
 X0G  C2   H3   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
 X0G  H8   C4   H7   107.33  3.000
 X0G  H8   C4   C3   108.89  3.000
 X0G  H7   C4   C3   109.64  3.000
 X0G  H8   C4   N1   109.44  3.000
 X0G  H7   C4   N1   111.91  3.000
 X0G  C3   C4   N1   109.56  3.000
 X0G  H10  C5   H9   106.16  3.000
 X0G  H10  C5   N1   109.01  3.000
 X0G  H9   C5   N1   113.70  3.000
 X0G  H10  C5   C6   107.25  3.000
 X0G  H9   C5   C6   109.17  3.000
 X0G  N1   C5   C6   111.24  3.000
 X0G  O2   C6   N3   112.71  3.000
 X0G  O2   C6   C5   118.42  3.000
 X0G  N3   C6   C5   128.85  3.000
 X0G  N3   C7   N2   113.65  3.000
 X0G  N2   C7   C8   122.69  3.000
 X0G  N3   C7   C8   123.66  3.000
 X0G  H11  C8   C10  117.30  3.000
 X0G  H11  C8   C9   117.26  3.000
 X0G  C10  C8   C9    59.19  3.000
 X0G  H11  C8   C7   114.22  3.000
 X0G  C9   C8   C7   119.12  3.000
 X0G  C10  C8   C7   119.01  3.000
 X0G  H13  C9   H12  114.65  3.000
 X0G  H13  C9   C10  118.64  3.000
 X0G  H12  C9   C10  118.22  3.000
 X0G  H13  C9   C8   116.70  3.000
 X0G  H12  C9   C8   117.61  3.000
 X0G  C10  C9   C8    60.42  3.000
 X0G  H15  C10  H14  114.72  3.000
 X0G  H15  C10  C9   118.71  3.000
 X0G  H14  C10  C9   118.12  3.000
 X0G  H15  C10  C8   116.77  3.000
 X0G  H14  C10  C8   117.47  3.000
 X0G  C9   C10  C8    60.39  3.000
 X0G  C1   N1   C5   112.49  3.000
 X0G  C5   N1   C4   112.03  3.000
 X0G  C1   N1   C4   110.10  3.000
 X0G  O2   N2   C7   103.74  3.000
 X0G  H6   C3   H5   107.98  3.000
 X0G  H6   C3   O1   110.50  3.000
 X0G  H5   C3   O1   107.54  3.000
 X0G  H6   C3   C4   109.12  3.000
 X0G  H5   C3   C4   109.97  3.000
 X0G  O1   C3   C4   111.64  3.000
 X0G  C7   N3   C6   102.67  3.000
 X0G  H1   C1   H2   107.32  3.000
 X0G  H1   C1   C2   109.79  3.000
 X0G  H2   C1   C2   108.49  3.000
 X0G  H1   C1   N1   111.36  3.000
 X0G  H2   C1   N1   110.01  3.000
 X0G  C2   C1   N1   109.79  3.000
 X0G  H3   C2   H4   107.97  3.000
 X0G  H3   C2   O1   107.51  3.000
 X0G  H4   C2   O1   110.52  3.000
 X0G  H3   C2   C1   109.98  3.000
 X0G  H4   C2   C1   109.19  3.000
 X0G  O1   C2   C1   111.60  3.000
 X0G  C2   O1   C3   110.79  3.000
 X0G  N2   O2   C6   107.23  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
 X0G  CONST_01  N2  C7   N3  C6     0.00   0.0  0
 X0G  CONST_02  C7  N2   O2  C6     0.00   0.0  0
 X0G  CONST_03  O2  C6   N3  C7     0.00   0.0  0
 X0G  CONST_04  N3  C6   O2  N2     0.00   0.0  0
 X0G  CONST_05  O2  N2   C7  N3     0.00   0.0  0
 X0G  CONST_06  C8  C7   N3  C6   180.00   0.0  0
 X0G  CONST_07  O2  N2   C7  C8   180.00   0.0  0
 X0G  CONST_08  C7  N3   C6  C5   180.00   0.0  0
 X0G  CONST_09  N2  O2   C6  C5   180.00   0.0  0
 X0G  Var_01    C2  C1   N1  C4   -56.60  30.0  1
 X0G  Var_02    C9  C10  C8  C7  -108.49  30.0  1
 X0G  Var_03    N3  C7   C8  C9   -34.31  30.0  2
 X0G  Var_04    O1  C2   C1  N1    57.07  30.0  1
 X0G  Var_05    O1  C3   C4  N1   -57.46  30.0  1
 X0G  Var_06    C1  C2   O1  C3   -57.49  30.0  1
 X0G  Var_07    C1  N1   C4  C3    56.70  30.0  1
 X0G  Var_08    C6  C5   N1  C4   161.80  30.0  3
 X0G  Var_09    N3  C6   C5  N1   -26.20  30.0  2

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
 X0G  chir_01  C8  C10  C7  C9  both

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
 X0G  plan-1  C5  0.020
 X0G  plan-1  C6  0.020
 X0G  plan-1  C7  0.020
 X0G  plan-1  C8  0.020
 X0G  plan-1  N2  0.020
 X0G  plan-1  N3  0.020
 X0G  plan-1  O2  0.020

