# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:35:12 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CC#CCOC1=NOCC1
#
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
 IXO  IXO  4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium  ligand  31  14  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IXO
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
 IXO  C01   C  CH3   0  -0.547  -3.8350  -0.8012   1.3128
 IXO  N02   N  NT    1  -0.387  -4.0401  -0.0870   0.0213
 IXO  C03   C  CH3   0  -0.547  -3.9961  -1.0619  -1.1055
 IXO  C04   C  CH3   0  -0.550  -5.3712   0.5839   0.0344
 IXO  C05   C  CH2   0  -0.476  -2.9919   0.9748  -0.1676
 IXO  C06   C  CSP   0   0.170  -1.6496   0.4287  -0.2102
 IXO  C07   C  CSP   0   0.048  -0.5297   0.0007  -0.2459
 IXO  C08   C  CH2   0  -0.399   0.8152  -0.5509  -0.2894
 IXO  O09   O  O2    0  -0.451   1.7178   0.4946   0.0592
 IXO  C10   C  CR5   0   0.486   3.0069   0.1888   0.0186
 IXO  N11   N  N     0  -0.190   3.4577  -0.9521  -0.3083
 IXO  O12   O  O     0  -0.418   4.8393  -0.9238  -0.2156
 IXO  C13   C  CH2   0  -0.168   5.2666   0.4453  -0.0988
 IXO  C14   C  CH2   0  -0.597   4.0412   1.1917   0.4073
 IXO  H101  H  HCH3  0   0.301  -4.6284  -1.5330   1.4357
 IXO  H201  H  HCH3  0   0.300  -2.8744  -1.3083   1.3008
 IXO  H301  H  HCH3  0   0.300  -3.8640  -0.0832   2.1280
 IXO  H103  H  HCH3  0   0.301  -4.8167  -1.7628  -0.9872
 IXO  H203  H  HCH3  0   0.300  -4.0995  -0.5246  -2.0442
 IXO  H303  H  HCH3  0   0.300  -3.0508  -1.5967  -1.0884
 IXO  H104  H  HCH3  0   0.300  -5.4062   1.3019   0.8495
 IXO  H204  H  HCH3  0   0.300  -5.5245   1.0930  -0.9135
 IXO  H304  H  HCH3  0   0.303  -6.1421  -0.1685   0.1749
 IXO  H105  H  HCH2  0   0.340  -3.2284   1.4988  -1.0943
 IXO  H205  H  HCH2  0   0.342  -3.0923   1.6814   0.6568
 IXO  H108  H  HCH2  0   0.284   0.8987  -1.3843   0.4148
 IXO  H208  H  HCH2  0   0.281   1.0410  -0.9413  -1.2870
 IXO  H113  H  HCH2  0   0.254   6.1205   0.4820   0.5751
 IXO  H213  H  HCH2  0   0.235   5.5714   0.8154  -1.0817
 IXO  H114  H  HCH2  0   0.293   3.8954   2.1593  -0.0707
 IXO  H214  H  HCH2  0   0.289   4.0335   1.3421   1.4899

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
 IXO  C03  N02   single  1.491  0.020  1.491
 IXO  N02  C01   single  1.490  0.020  1.490
 IXO  N02  C04   single  1.491  0.020  1.491
 IXO  N02  C05   single  1.504  0.020  1.504
 IXO  C05  C06   single  1.450  0.020  1.450
 IXO  C06  C07   triple  1.199  0.020  1.199
 IXO  C07  C08   single  1.454  0.020  1.454
 IXO  C08  O09   single  1.425  0.020  1.425
 IXO  N11  O12   single  1.385  0.020  1.385
 IXO  N11  C10   double  1.270  0.020  1.270
 IXO  O09  C10   single  1.325  0.020  1.325
 IXO  O12  C13   single  1.439  0.020  1.439
 IXO  C10  C14   single  1.492  0.020  1.492
 IXO  C13  C14   single  1.522  0.020  1.522
 IXO  C01  H101  single  0.970  0.020  1.090
 IXO  C01  H201  single  0.970  0.020  1.090
 IXO  C01  H301  single  0.970  0.020  1.090
 IXO  C03  H103  single  0.970  0.020  1.090
 IXO  C03  H203  single  0.970  0.020  1.090
 IXO  C03  H303  single  0.970  0.020  1.090
 IXO  C04  H104  single  0.970  0.020  1.090
 IXO  C04  H204  single  0.970  0.020  1.090
 IXO  C04  H304  single  0.970  0.020  1.090
 IXO  C05  H105  single  0.970  0.020  1.090
 IXO  C05  H205  single  0.970  0.020  1.090
 IXO  C08  H108  single  0.970  0.020  1.090
 IXO  C08  H208  single  0.970  0.020  1.090
 IXO  C13  H113  single  0.970  0.020  1.090
 IXO  C13  H213  single  0.970  0.020  1.090
 IXO  C14  H114  single  0.970  0.020  1.090
 IXO  C14  H214  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
 IXO  H301  C01  H201  109.90  3.000
 IXO  H301  C01  H101  109.92  3.000
 IXO  H201  C01  H101  109.42  3.000
 IXO  H301  C01  N02   109.26  3.000
 IXO  H201  C01  N02   109.63  3.000
 IXO  H101  C01  N02   108.69  3.000
 IXO  C05   N02  C04   107.80  3.000
 IXO  C05   N02  C03   110.26  3.000
 IXO  C04   N02  C03   109.11  3.000
 IXO  C05   N02  C01   110.57  3.000
 IXO  C04   N02  C01   109.33  3.000
 IXO  C03   N02  C01   109.74  3.000
 IXO  H303  C03  H203  109.87  3.000
 IXO  H303  C03  H103  109.77  3.000
 IXO  H203  C03  H103  109.97  3.000
 IXO  H303  C03  N02   109.61  3.000
 IXO  H203  C03  N02   109.08  3.000
 IXO  H103  C03  N02   108.51  3.000
 IXO  H304  C04  H204  109.70  3.000
 IXO  H304  C04  H104  109.74  3.000
 IXO  H204  C04  H104  109.88  3.000
 IXO  H304  C04  N02   108.85  3.000
 IXO  H204  C04  N02   109.21  3.000
 IXO  H104  C04  N02   109.43  3.000
 IXO  H205  C05  H105  108.13  3.000
 IXO  H205  C05  C06   110.58  3.000
 IXO  H105  C05  C06   110.90  3.000
 IXO  H205  C05  N02   107.36  3.000
 IXO  H105  C05  N02   107.15  3.000
 IXO  C06   C05  N02   112.52  3.000
 IXO  C07   C06  C05   180.00  3.000
 IXO  C08   C07  C06   180.00  3.000
 IXO  H208  C08  H108  107.40  3.000
 IXO  H208  C08  O09   110.73  3.000
 IXO  H108  C08  O09   110.68  3.000
 IXO  H208  C08  C07   110.69  3.000
 IXO  H108  C08  C07   109.90  3.000
 IXO  O09   C08  C07   107.47  3.000
 IXO  C10   O09  C08   116.07  3.000
 IXO  C14   C10  N11   115.15  3.000
 IXO  C14   C10  O09   120.74  3.000
 IXO  N11   C10  O09   124.09  3.000
 IXO  O12   N11  C10   108.58  3.000
 IXO  C13   O12  N11   108.73  3.000
 IXO  H213  C13  H113  109.06  3.000
 IXO  H213  C13  C14   110.94  3.000
 IXO  H113  C13  C14   114.17  3.000
 IXO  H213  C13  O12   109.38  3.000
 IXO  H113  C13  O12   108.38  3.000
 IXO  C14   C13  O12   104.74  3.000
 IXO  H214  C14  H114  108.15  3.000
 IXO  H214  C14  C13   113.74  3.000
 IXO  H114  C14  C13   113.43  3.000
 IXO  H214  C14  C10   110.22  3.000
 IXO  H114  C14  C10   112.96  3.000
 IXO  C13   C14  C10    98.16  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
 IXO  Var_01  C14   C13  O12  N11    21.37  30.0  1
 IXO  Var_02  C13   C14  C10  N11    13.08  30.0  1
 IXO  Var_03  C14   C10  N11  O12    -0.58  30.0  1
 IXO  Var_04  N11   C10  O09  C08     0.17  30.0  3
 IXO  Var_05  H108  C08  O09  C10    62.70  30.0  1
 IXO  Var_06  C06   C05  N02  C01    61.17  30.0  3
 IXO  Var_07  O09   C08  C07  C06  -164.83  30.0  3
 IXO  Var_08  H103  C03  N02  C01    62.86  30.0  3
 IXO  Var_09  H104  C04  N02  C01    60.43  30.0  3
 IXO  Var_10  H101  C01  N02  C03   -60.31  30.0  3

