# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:00:18 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: tert-butyl [(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OC(C)(C)C)c1ocnn1
#
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
 OX7  OX7  'tert-butyl [(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate'  ligand  36  17  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OX7
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
 OX7  C1    C  CR15  0   0.134   2.7042  -1.1809  -1.9024
 OX7  O12   O  O     0  -0.511  -1.1722   0.1404  -1.4754
 OX7  O9    O  O2    0  -0.499  -2.4122  -0.0671   0.4155
 OX7  C10   C  CT    0   0.185  -3.5485  -0.7536  -0.1799
 OX7  C14   C  CH3   0  -0.671  -3.1347  -2.1274  -0.6918
 OX7  C13   C  CH3   0  -0.659  -4.5086  -0.9034   0.9935
 OX7  C11   C  CH3   0  -0.672  -4.1984   0.0910  -1.2695
 OX7  N7    N  NH1   0  -0.672  -0.3968   0.8173   0.5310
 OX7  C6    C  CH1   0  -0.119   0.8941   1.1828   0.0067
 OX7  C15   C  CH1   0  -0.282   1.7435   1.8410   1.1097
 OX7  C17   C  CH3   0  -0.668   3.1571   2.1329   0.6178
 OX7  C16   C  CH3   0  -0.656   1.0835   3.1240   1.6061
 OX7  C3    C  CR5   0   0.474   1.5782  -0.0251  -0.5573
 OX7  O2    O  O     0  -0.384   2.2022   0.0511  -1.7416
 OX7  N5    N  N     0  -0.297   2.4219  -1.9493  -0.9183
 OX7  N4    N  N     0  -0.300   1.6875  -1.1932  -0.0365
 OX7  H1    H  HCR5  0   0.318   3.2679  -1.4042  -2.7940
 OX7  H141  H  HCH3  0   0.236  -2.6562  -2.7101   0.0970
 OX7  H142  H  HCH3  0   0.237  -4.0228  -2.6735  -1.0122
 OX7  H143  H  HCH3  0   0.246  -2.4591  -2.0697  -1.5425
 OX7  H131  H  HCH3  0   0.238  -4.8105   0.0693   1.3847
 OX7  H132  H  HCH3  0   0.232  -5.4083  -1.4264   0.6701
 OX7  H133  H  HCH3  0   0.238  -4.0600  -1.4796   1.8039
 OX7  H111  H  HCH3  0   0.248  -3.5790   0.1771  -2.1588
 OX7  H112  H  HCH3  0   0.235  -5.1398  -0.3758  -1.5611
 OX7  H113  H  HCH3  0   0.236  -4.4277   1.0925  -0.9019
 OX7  HN7   H  HNH1  0   0.406  -0.5161   0.7633   1.5306
 OX7  H6    H  HCH1  0   0.283   0.7708   1.9065  -0.8058
 OX7  H15   H  HCH1  0   0.249   1.8083   1.1282   1.9394
 OX7  H171  H  HCH3  0   0.230   3.1445   2.7895  -0.2546
 OX7  H172  H  HCH3  0   0.247   3.7244   2.6350   1.4011
 OX7  H173  H  HCH3  0   0.239   3.7084   1.2293   0.3552
 OX7  H161  H  HCH3  0   0.236   0.0798   2.9603   1.9976
 OX7  H162  H  HCH3  0   0.242   1.6796   3.5610   2.4074
 OX7  H163  H  HCH3  0   0.227   1.0145   3.8610   0.8032
 OX7  C8    C  C     0   0.775  -1.3333   0.2715  -0.2790

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
 OX7  C1   O2    aromatic  1.340  0.020  1.340
 OX7  C1   N5    aromatic  1.280  0.020  1.280
 OX7  C1   H1    single    0.930  0.020  1.080
 OX7  O12  C8    double    1.214  0.020  1.214
 OX7  C8   N7    single    1.353  0.020  1.353
 OX7  C8   O9    single    1.327  0.020  1.327
 OX7  O9   C10   single    1.455  0.020  1.455
 OX7  C10  C14   single    1.523  0.020  1.523
 OX7  C10  C13   single    1.523  0.020  1.523
 OX7  C10  C11   single    1.524  0.020  1.524
 OX7  C14  H141  single    0.970  0.020  1.090
 OX7  C14  H142  single    0.970  0.020  1.090
 OX7  C14  H143  single    0.970  0.020  1.090
 OX7  C13  H131  single    0.970  0.020  1.090
 OX7  C13  H132  single    0.970  0.020  1.090
 OX7  C13  H133  single    0.970  0.020  1.090
 OX7  C11  H111  single    0.970  0.020  1.090
 OX7  C11  H112  single    0.970  0.020  1.090
 OX7  C11  H113  single    0.970  0.020  1.090
 OX7  N7   C6    single    1.440  0.020  1.440
 OX7  N7   HN7   single    0.860  0.020  1.020
 OX7  C6   C15   single    1.540  0.020  1.540
 OX7  C6   C3    single    1.498  0.020  1.498
 OX7  C6   H6    single    0.970  0.020  1.090
 OX7  C15  C17   single    1.525  0.020  1.525
 OX7  C15  C16   single    1.526  0.020  1.526
 OX7  C15  H15   single    0.970  0.020  1.090
 OX7  C17  H171  single    0.970  0.020  1.090
 OX7  C17  H172  single    0.970  0.020  1.090
 OX7  C17  H173  single    0.970  0.020  1.090
 OX7  C16  H161  single    0.970  0.020  1.090
 OX7  C16  H162  single    0.970  0.020  1.090
 OX7  C16  H163  single    0.970  0.020  1.090
 OX7  C3   O2    aromatic  1.341  0.020  1.341
 OX7  C3   N4    aromatic  1.284  0.020  1.284
 OX7  N5   N4    aromatic  1.374  0.020  1.374

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
 OX7  H1    C1   N5    128.80  3.000
 OX7  H1    C1   O2    119.05  3.000
 OX7  N5    C1   O2    112.15  3.000
 OX7  C10   O9   C8    122.76  3.000
 OX7  C11   C10  C13   109.66  3.000
 OX7  C11   C10  C14   112.04  3.000
 OX7  C13   C10  C14   109.96  3.000
 OX7  C11   C10  O9    111.35  3.000
 OX7  C13   C10  O9    102.91  3.000
 OX7  C14   C10  O9    110.54  3.000
 OX7  H143  C14  H142  107.61  3.000
 OX7  H143  C14  H141  108.74  3.000
 OX7  H142  C14  H141  107.58  3.000
 OX7  H143  C14  C10   112.56  3.000
 OX7  H142  C14  C10   109.21  3.000
 OX7  H141  C14  C10   110.96  3.000
 OX7  H133  C13  H132  107.85  3.000
 OX7  H133  C13  H131  108.56  3.000
 OX7  H132  C13  H131  107.80  3.000
 OX7  H133  C13  C10   111.41  3.000
 OX7  H132  C13  C10   109.81  3.000
 OX7  H131  C13  C10   111.28  3.000
 OX7  H113  C11  H112  107.55  3.000
 OX7  H113  C11  H111  108.82  3.000
 OX7  H112  C11  H111  107.88  3.000
 OX7  H113  C11  C10   110.94  3.000
 OX7  H112  C11  C10   108.79  3.000
 OX7  H111  C11  C10   112.69  3.000
 OX7  HN7   N7   C6    118.72  3.000
 OX7  HN7   N7   C8    119.34  3.000
 OX7  C6    N7   C8    120.31  3.000
 OX7  H6    C6   C3    107.75  3.000
 OX7  H6    C6   C15   108.12  3.000
 OX7  C3    C6   C15   111.25  3.000
 OX7  H6    C6   N7    109.68  3.000
 OX7  C3    C6   N7    109.97  3.000
 OX7  C15   C6   N7    110.00  3.000
 OX7  H15   C15  C16   109.04  3.000
 OX7  H15   C15  C17   108.29  3.000
 OX7  C16   C15  C17   110.18  3.000
 OX7  H15   C15  C6    107.28  3.000
 OX7  C16   C15  C6    110.72  3.000
 OX7  C17   C15  C6    111.23  3.000
 OX7  H173  C17  H172  106.96  3.000
 OX7  H173  C17  H171  108.17  3.000
 OX7  H172  C17  H171  107.65  3.000
 OX7  H173  C17  C15   112.81  3.000
 OX7  H172  C17  C15   109.81  3.000
 OX7  H171  C17  C15   111.23  3.000
 OX7  H163  C16  H162  107.72  3.000
 OX7  H163  C16  H161  107.90  3.000
 OX7  H162  C16  H161  107.44  3.000
 OX7  H163  C16  C15   110.83  3.000
 OX7  H162  C16  C15   109.86  3.000
 OX7  H161  C16  C15   112.89  3.000
 OX7  N4    C3   O2    111.75  3.000
 OX7  N4    C3   C6    128.30  3.000
 OX7  O2    C3   C6    119.94  3.000
 OX7  C3    O2   C1    103.18  3.000
 OX7  N4    N5   C1    106.31  3.000
 OX7  N5    N4   C3    106.61  3.000
 OX7  N7    C8   O9    110.63  3.000
 OX7  O9    C8   O12   126.58  3.000
 OX7  N7    C8   O12   122.79  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
 OX7  CONST_01  N4    C3   O2   C1      0.00   0.0  0
 OX7  CONST_02  C3    N4   N5   C1      0.00   0.0  0
 OX7  CONST_03  N5    C1   O2   C3      0.00   0.0  0
 OX7  CONST_04  N4    N5   C1   O2      0.00   0.0  0
 OX7  CONST_05  N5    N4   C3   O2      0.00   0.0  0
 OX7  CONST_06  C6    C3   O2   C1    180.00   0.0  0
 OX7  CONST_07  N5    N4   C3   C6    180.00   0.0  0
 OX7  CONST_08  H1    C1   O2   C3    180.00   0.0  0
 OX7  Var_01    C6    N7   C8   O12    -4.62  30.0  2
 OX7  Var_02    C14   C10  O9   C8     63.08  30.0  3
 OX7  Var_03    N7    C8   O9   C10  -176.04  30.0  1
 OX7  Var_04    H141  C14  C10  O9     54.17  30.0  3
 OX7  Var_05    H131  C13  C10  O9     61.58  30.0  3
 OX7  Var_06    H111  C11  C10  O9     70.42  30.0  3
 OX7  Var_07    H171  C17  C15  C6     58.60  30.0  3
 OX7  Var_08    H161  C16  C15  C6     58.31  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
 OX7  chir_01  C6  N7  C15  C3  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
 OX7  plan-1  C1   0.020
 OX7  plan-1  C6   0.020
 OX7  plan-1  C3   0.020
 OX7  plan-1  O2   0.020
 OX7  plan-1  N5   0.020
 OX7  plan-1  N4   0.020
 OX7  plan-1  H1   0.020
 OX7  plan-2  O12  0.020
 OX7  plan-2  O9   0.020
 OX7  plan-2  N7   0.020
 OX7  plan-2  C8   0.020

