# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 16:01:41 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NOC2=C1CCNC2
#
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
 EI7  EI7  "4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one"
  ligand  18  10  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EI7
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
 EI7  N1  N  NH1   0  -0.581  146.9927  109.9982  106.6165
 EI7  C2  C  CR5   0  -0.254  145.9447  107.4129  106.4937
 EI7  C4  C  CH2   0  -0.329  147.2298  109.0903  107.7312
 EI7  C5  C  CH2   0  -0.383  145.6646  109.8714  106.0450
 EI7  N   N  NR15  0  -0.383  144.2381  106.6651  105.2578
 EI7  C   C  CR5   0   0.508  145.2194  106.2160  106.1302
 EI7  O   O  O     0  -0.469  145.3760  105.0469  106.4400
 EI7  C1  C  CR5   0   0.428  145.2856  108.4350  105.9278
 EI7  C3  C  CH2   0  -0.504  147.1408  107.6030  107.3590
 EI7  O1  O  O     0  -0.346  144.2167  108.0461  105.2207
 EI7  H1  H  HNH1  0   0.356  147.6846  109.8354  105.8948
 EI7  H3  H  HCH2  0   0.249  148.2095  109.3118  108.1556
 EI7  H4  H  HCH2  0   0.237  146.4903  109.3108  108.5059
 EI7  H5  H  HCH2  0   0.280  145.6383  110.3641  105.0710
 EI7  H6  H  HCH2  0   0.269  144.9328  110.3879  106.6757
 EI7  H7  H  HNR5  0   0.426  143.3003  106.2831  105.2402
 EI7  H8  H  HCH2  0   0.250  147.0715  106.9934  108.2632
 EI7  H9  H  HCH2  0   0.247  148.0482  107.2831  106.8379

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
 EI7  O1  N   single  1.382  0.020  1.382
 EI7  O1  C1  single  1.339  0.020  1.339
 EI7  N   C   single  1.388  0.020  1.388
 EI7  C1  C5  single  1.490  0.020  1.490
 EI7  C1  C2  double  1.341  0.020  1.341
 EI7  C   O   double  1.220  0.020  1.220
 EI7  C   C2  single  1.446  0.020  1.446
 EI7  C5  N1  single  1.451  0.020  1.451
 EI7  N1  C4  single  1.457  0.020  1.457
 EI7  C2  C3  single  1.488  0.020  1.488
 EI7  C3  C4  single  1.536  0.020  1.536
 EI7  N1  H1  single  0.890  0.020  1.040
 EI7  C4  H3  single  0.970  0.020  1.090
 EI7  C4  H4  single  0.970  0.020  1.090
 EI7  C5  H5  single  0.970  0.020  1.090
 EI7  C5  H6  single  0.970  0.020  1.090
 EI7  N   H7  single  0.890  0.020  1.040
 EI7  C3  H8  single  0.970  0.020  1.090
 EI7  C3  H9  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
 EI7  H1  N1  C5  109.30  3.000
 EI7  H1  N1  C4  109.50  3.000
 EI7  C5  N1  C4  113.30  3.000
 EI7  C3  C2  C1  122.87  3.000
 EI7  C3  C2  C   130.92  3.000
 EI7  C1  C2  C   106.15  3.000
 EI7  H4  C4  H3  106.92  3.000
 EI7  H4  C4  C3  109.13  3.000
 EI7  H3  C4  C3  110.06  3.000
 EI7  H4  C4  N1  107.84  3.000
 EI7  H3  C4  N1  108.50  3.000
 EI7  C3  C4  N1  114.12  3.000
 EI7  H6  C5  H5  106.54  3.000
 EI7  H6  C5  C1  109.26  3.000
 EI7  H5  C5  C1  111.02  3.000
 EI7  H6  C5  N1  110.08  3.000
 EI7  H5  C5  N1  109.50  3.000
 EI7  C1  C5  N1  110.36  3.000
 EI7  H7  N   O1  111.24  3.000
 EI7  H7  N   C   122.93  3.000
 EI7  O1  N   C   110.57  3.000
 EI7  O   C   N   124.11  3.000
 EI7  O   C   C2  131.70  3.000
 EI7  N   C   C2  104.17  3.000
 EI7  O1  C1  C5  121.63  3.000
 EI7  C5  C1  C2  125.19  3.000
 EI7  O1  C1  C2  113.18  3.000
 EI7  H9  C3  H8  106.47  3.000
 EI7  H9  C3  C4  110.52  3.000
 EI7  H8  C3  C4  110.08  3.000
 EI7  H9  C3  C2  110.62  3.000
 EI7  H8  C3  C2  111.03  3.000
 EI7  C4  C3  C2  108.13  3.000
 EI7  C1  O1  N   105.29  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
 EI7  CONST_01  O1  N   C   C2     0.00   0.0  0
 EI7  CONST_02  O1  N   C   O    180.00   0.0  0
 EI7  Var_01    O1  C1  C5  N1  -168.09  30.0  1
 EI7  Var_02    C2  C1  C5  N1    11.92  30.0  1
 EI7  Var_03    C2  C3  C4  N1   -44.09  30.0  1
 EI7  Var_04    N   O1  C1  C2    -4.22  30.0  1
 EI7  Var_05    C1  C5  N1  C4   -42.31  30.0  1
 EI7  Var_06    C1  C2  C3  C4    13.52  30.0  1
 EI7  Var_07    C   C2  C3  C4  -163.30  30.0  1
 EI7  Var_08    N   O1  C1  C5   175.79  30.0  1
 EI7  Var_09    C   C2  C1  C5   179.31  30.0  1
 EI7  Var_10    C3  C2  C1  C5     1.82  30.0  1
 EI7  Var_11    C3  C4  N1  C5    61.91  30.0  1
 EI7  Var_12    C1  C2  C   N      5.24  30.0  1
 EI7  Var_13    C3  C2  C   N   -177.55  30.0  1
 EI7  Var_14    C1  O1  N   C      7.72  30.0  1
 EI7  Var_15    O1  C1  C2  C     -0.68  30.0  1
 EI7  Var_16    O1  C1  C2  C3  -178.17  30.0  1
 EI7  Var_17    C1  C2  C   O   -176.28  30.0  1
 EI7  Var_18    C3  C2  C   O      0.93  30.0  1
 EI7  Var_19    H8  C3  C4  N1  -165.54  30.0  1
 EI7  Var_20    H9  C3  C4  N1    77.12  30.0  1
 EI7  Var_21    H5  C5  C1  C2   133.52  30.0  1
 EI7  Var_22    H6  C5  C1  C2  -109.26  30.0  1
 EI7  Var_23    H3  C4  C3  C2  -166.35  30.0  1
 EI7  Var_24    H4  C4  C3  C2    76.61  30.0  1
 EI7  Var_25    H5  C5  N1  C4  -164.82  30.0  1
 EI7  Var_26    H6  C5  N1  C4    78.37  30.0  1
 EI7  Var_27    H3  C4  N1  C5  -174.99  30.0  1
 EI7  Var_28    H4  C4  N1  C5   -59.51  30.0  1
 EI7  Var_29    H8  C3  C2  C    -42.43  30.0  1
 EI7  Var_30    H9  C3  C2  C     75.55  30.0  1
 EI7  Var_31    H7  N   O1  C1   147.97  30.0  1
 EI7  Var_32    H1  N1  C5  C1    80.09  30.0  1
 EI7  Var_33    H8  C3  C2  C1   134.38  30.0  1
 EI7  Var_34    H9  C3  C2  C1  -107.64  30.0  1
 EI7  Var_35    H1  N1  C4  C3   -60.39  30.0  1
 EI7  Var_36    H5  C5  C1  O1   -46.49  30.0  1
 EI7  Var_37    H6  C5  C1  O1    70.73  30.0  1

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
 EI7  plan-1  C2  0.020
 EI7  plan-1  N   0.020
 EI7  plan-1  C   0.020
 EI7  plan-1  O   0.020
 EI7  plan-1  O1  0.020
 EI7  plan-1  H7  0.020

