# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 00:00:06 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: 6-azanyl-3-methyl-1,3-benzoxazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)Oc2cc(N)ccc12
#
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
 SYV  SYV  6-azanyl-3-methyl-1,3-benzoxazol-2-one  ligand  20  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SYV
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
 SYV  C4  C  CR6   0   0.313  28.6306  16.1218  37.8080
 SYV  C5  C  CR16  0  -0.390  29.7783  16.7731  38.2880
 SYV  C6  C  CR56  0   0.327  29.5879  17.7671  39.2134
 SYV  N1  N  NH2   0  -0.836  28.7486  15.1494  36.8287
 SYV  C7  C  CR5   0   0.661  29.9078  19.3988  40.6724
 SYV  O1  O  O     0  -0.458  30.5094  20.1975  41.3417
 SYV  N   N  NR5   0  -0.577  28.5731  19.1679  40.5904
 SYV  C   C  CH3   0  -0.503  27.5600  19.8813  41.3217
 SYV  O   O  O     0  -0.469  30.5355  18.5314  39.8232
 SYV  C1  C  CR56  0   0.316  28.3419  18.1485  39.6787
 SYV  C3  C  CR16  0  -0.311  27.3692  16.5031  38.2810
 SYV  C2  C  CR16  0  -0.278  27.2066  17.5196  39.2175
 SYV  H1  H  HCR6  0   0.252  30.7685  16.5058  37.9434
 SYV  H2  H  HNH2  0   0.357  29.6226  14.6503  36.8197
 SYV  H3  H  HNH2  0   0.355  27.9783  14.5045  36.7730
 SYV  H4  H  HCH3  0   0.265  28.0326  20.5912  41.9931
 SYV  H5  H  HCH3  0   0.247  26.9073  20.4260  40.6409
 SYV  H6  H  HCH3  0   0.246  26.9595  19.1911  41.9123
 SYV  H7  H  HCR6  0   0.235  26.4887  15.9939  37.9109
 SYV  H8  H  HCR6  0   0.248  26.2190  17.7916  39.5640

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
 SYV  N1  C4  single    1.385  0.020  1.385
 SYV  C4  C3  aromatic  1.400  0.020  1.400
 SYV  C4  C5  aromatic  1.404  0.020  1.404
 SYV  C3  C2  aromatic  1.392  0.020  1.392
 SYV  C5  C6  aromatic  1.371  0.020  1.371
 SYV  C2  C1  aromatic  1.377  0.020  1.377
 SYV  C6  C1  aromatic  1.384  0.020  1.384
 SYV  C6  O   single    1.362  0.020  1.362
 SYV  C1  N   single    1.387  0.020  1.387
 SYV  O   C7  single    1.367  0.020  1.367
 SYV  N   C7  single    1.357  0.020  1.357
 SYV  N   C   single    1.439  0.020  1.439
 SYV  C7  O1  double    1.203  0.020  1.203
 SYV  C5  H1  single    0.930  0.020  1.080
 SYV  N1  H2  single    0.890  0.020  1.040
 SYV  N1  H3  single    0.890  0.020  1.040
 SYV  C   H4  single    0.970  0.020  1.090
 SYV  C   H5  single    0.970  0.020  1.090
 SYV  C   H6  single    0.970  0.020  1.090
 SYV  C3  H7  single    0.930  0.020  1.080
 SYV  C2  H8  single    0.930  0.020  1.080

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
 SYV  C3  C4  N1  120.45  3.000
 SYV  C3  C4  C5  119.64  3.000
 SYV  N1  C4  C5  119.85  3.000
 SYV  H1  C5  C6  121.40  3.000
 SYV  H1  C5  C4  121.64  3.000
 SYV  C6  C5  C4  116.96  3.000
 SYV  C1  C6  O   108.75  3.000
 SYV  O   C6  C5  127.76  3.000
 SYV  C1  C6  C5  123.48  3.000
 SYV  H3  N1  H2  110.27  3.000
 SYV  H3  N1  C4  115.08  3.000
 SYV  H2  N1  C4  115.37  3.000
 SYV  O   C7  N   107.83  3.000
 SYV  N   C7  O1  129.66  3.000
 SYV  O   C7  O1  122.51  3.000
 SYV  C1  N   C   125.53  3.000
 SYV  C   N   C7  125.27  3.000
 SYV  C1  N   C7  109.20  3.000
 SYV  H6  C   H5  109.00  3.000
 SYV  H6  C   H4  108.61  3.000
 SYV  H5  C   H4  108.69  3.000
 SYV  H6  C   N   110.47  3.000
 SYV  H5  C   N   110.63  3.000
 SYV  H4  C   N   109.40  3.000
 SYV  C7  O   C6  108.36  3.000
 SYV  C2  C1  N   133.88  3.000
 SYV  N   C1  C6  105.87  3.000
 SYV  C2  C1  C6  120.26  3.000
 SYV  H7  C3  C2  118.60  3.000
 SYV  H7  C3  C4  119.29  3.000
 SYV  C2  C3  C4  122.11  3.000
 SYV  H8  C2  C3  120.39  3.000
 SYV  H8  C2  C1  122.05  3.000
 SYV  C3  C2  C1  117.55  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
 SYV  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 SYV  CONST_02  C1  C6  C5  C4    0.00   0.0  0
 SYV  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 SYV  CONST_04  C2  C1  C6  C5    0.00   0.0  0
 SYV  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 SYV  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 SYV  CONST_07  N1  C4  C5  C6  180.00   0.0  0
 SYV  CONST_08  C2  C3  C4  N1  180.00   0.0  0
 SYV  CONST_09  H8  C2  C3  C4  180.00   0.0  0
 SYV  CONST_10  H7  C3  C4  C5  180.00   0.0  0
 SYV  CONST_11  H1  C5  C6  O     0.00   0.0  0
 SYV  Var_01    H4  C   N   C7   -3.40  30.0  3

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
 SYV  plan-1  C4  0.020
 SYV  plan-1  C5  0.020
 SYV  plan-1  C6  0.020
 SYV  plan-1  N1  0.020
 SYV  plan-1  C7  0.020
 SYV  plan-1  O1  0.020
 SYV  plan-1  N   0.020
 SYV  plan-1  C   0.020
 SYV  plan-1  O   0.020
 SYV  plan-1  C1  0.020
 SYV  plan-1  C3  0.020
 SYV  plan-1  C2  0.020
 SYV  plan-1  H1  0.020
 SYV  plan-1  H7  0.020
 SYV  plan-1  H8  0.020
 SYV  plan-2  C4  0.020
 SYV  plan-2  N1  0.020
 SYV  plan-2  H2  0.020
 SYV  plan-2  H3  0.020

