# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 13:43:24 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1,2-benzoxazol-3-ylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1noc2ccccc12
#
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
 NVU  NVU  '1,2-benzoxazol-3-ylacetic acid'  ligand  20  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NVU
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
 NVU  CA    C  CH2   0  -0.703  -1.8565   0.2830  -0.9060
 NVU  C     C  C     0   0.560  -2.5619  -0.4503   0.2081
 NVU  O     O  O     0  -0.427  -2.0906  -0.6532   1.2965
 NVU  OXT   O  OH1   0  -0.587  -3.7722  -0.8380  -0.1629
 NVU  CB    C  CR5   0   0.281  -0.4765   0.6772  -0.5237
 NVU  CG    C  CR56  0  -0.089   0.6543  -0.1654  -0.2834
 NVU  CD1   C  CR16  0  -0.320   0.9121  -1.5364  -0.2773
 NVU  CE1   C  CR16  0  -0.265   2.2003  -1.9395   0.0105
 NVU  CZ    C  CR16  0  -0.251   3.2094  -1.0027   0.2926
 NVU  CE2   C  CR16  0  -0.331   2.9679   0.3586   0.2938
 NVU  CD2   C  CR56  0   0.418   1.6659   0.7395  -0.0026
 NVU  OH    O  O     0  -0.366   1.1774   1.9887  -0.0697
 NVU  NAL   N  N     0  -0.139  -0.1523   1.9229  -0.3976
 NVU  HA1C  H  HCH2  0   0.320  -1.8335  -0.3537  -1.7954
 NVU  HA2C  H  HCH2  0   0.325  -2.4406   1.1662  -1.1761
 NVU  HXT   H  HOH1  0   0.486  -4.2174  -1.2938   0.5678
 NVU  HD1   H  HCR6  0   0.265   0.1361  -2.2594  -0.4912
 NVU  HE1   H  HCR6  0   0.268   2.4426  -2.9935   0.0245
 NVU  HZ    H  HCR6  0   0.273   4.2062  -1.3580   0.5176
 NVU  HE2   H  HCR6  0   0.283   3.7453   1.0777   0.5117

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
 NVU  CA   C     single    1.509  0.020  1.509
 NVU  CA   CB    single    1.485  0.020  1.485
 NVU  C    O     double    1.203  0.020  1.203
 NVU  C    OXT   single    1.324  0.020  1.324
 NVU  CB   CG    aromatic  1.431  0.020  1.431
 NVU  CB   NAL   aromatic  1.293  0.020  1.293
 NVU  CG   CD1   aromatic  1.395  0.020  1.395
 NVU  CG   CD2   aromatic  1.386  0.020  1.386
 NVU  CD1  CE1   aromatic  1.380  0.020  1.380
 NVU  CE1  CZ    aromatic  1.406  0.020  1.406
 NVU  CZ   CE2   aromatic  1.383  0.020  1.383
 NVU  CE2  CD2   aromatic  1.389  0.020  1.389
 NVU  CD2  OH    aromatic  1.343  0.020  1.343
 NVU  OH   NAL   aromatic  1.371  0.020  1.371
 NVU  CA   HA1C  single    0.970  0.020  1.090
 NVU  CA   HA2C  single    0.970  0.020  1.090
 NVU  OXT  HXT   single    0.850  0.020  0.980
 NVU  CD1  HD1   single    0.930  0.020  1.080
 NVU  CE1  HE1   single    0.930  0.020  1.080
 NVU  CZ   HZ    single    0.930  0.020  1.080
 NVU  CE2  HE2   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
 NVU  HA2C  CA   HA1C  106.30  3.000
 NVU  HA2C  CA   CB    110.22  3.000
 NVU  HA1C  CA   CB    110.13  3.000
 NVU  HA2C  CA   C     109.00  3.000
 NVU  HA1C  CA   C     109.10  3.000
 NVU  CB    CA   C     111.92  3.000
 NVU  OXT   C    O     124.20  3.000
 NVU  OXT   C    CA    111.27  3.000
 NVU  O     C    CA    124.53  3.000
 NVU  HXT   OXT  C     110.26  3.000
 NVU  NAL   CB   CG    110.65  3.000
 NVU  NAL   CB   CA    120.91  3.000
 NVU  CG    CB   CA    128.42  3.000
 NVU  CD2   CG   CD1   120.39  3.000
 NVU  CD2   CG   CB    103.08  3.000
 NVU  CD1   CG   CB    136.52  3.000
 NVU  HD1   CD1  CE1   121.03  3.000
 NVU  HD1   CD1  CG    121.56  3.000
 NVU  CE1   CD1  CG    117.42  3.000
 NVU  HE1   CE1  CZ    119.09  3.000
 NVU  HE1   CE1  CD1   119.77  3.000
 NVU  CZ    CE1  CD1   121.15  3.000
 NVU  HZ    CZ   CE2   118.95  3.000
 NVU  HZ    CZ   CE1   118.97  3.000
 NVU  CE2   CZ   CE1   122.08  3.000
 NVU  HE2   CE2  CD2   122.33  3.000
 NVU  HE2   CE2  CZ    121.97  3.000
 NVU  CD2   CE2  CZ    115.70  3.000
 NVU  OH    CD2  CE2   127.36  3.000
 NVU  OH    CD2  CG    109.38  3.000
 NVU  CE2   CD2  CG    123.26  3.000
 NVU  NAL   OH   CD2   108.67  3.000
 NVU  OH    NAL  CB    108.22  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
 NVU  CONST_01  CE1  CD1  CG   CB   180.00   0.0  0
 NVU  CONST_02  CE2  CD2  CG   CB   180.00   0.0  0
 NVU  CONST_03  OH   CD2  CG   CB     0.00   0.0  0
 NVU  CONST_04  CD2  OH   NAL  CB     0.00   0.0  0
 NVU  CONST_05  OH   NAL  CB   CG     0.00   0.0  0
 NVU  CONST_06  CZ   CE1  CD1  CG     0.00   0.0  0
 NVU  CONST_07  CZ   CE2  CD2  CG     0.00   0.0  0
 NVU  CONST_08  NAL  OH   CD2  CG     0.00   0.0  0
 NVU  CONST_09  NAL  CB   CG   CD1  180.00   0.0  0
 NVU  CONST_10  CE2  CD2  CG   CD1    0.00   0.0  0
 NVU  CONST_11  OH   CD2  CG   CD1  180.00   0.0  0
 NVU  CONST_12  CE2  CZ   CE1  CD1    0.00   0.0  0
 NVU  CONST_13  CD2  CG   CD1  CE1    0.00   0.0  0
 NVU  CONST_14  CD2  CE2  CZ   CE1    0.00   0.0  0
 NVU  CONST_15  OH   CD2  CE2  CZ   180.00   0.0  0
 NVU  CONST_16  NAL  OH   CD2  CE2  180.00   0.0  0
 NVU  CONST_17  NAL  CB   CG   CD2    0.00   0.0  0
 NVU  CONST_18  CD1  CG   CB   CA     0.00   0.0  0
 NVU  CONST_19  CD2  CG   CB   CA   180.00   0.0  0
 NVU  CONST_20  OH   NAL  CB   CA   180.00   0.0  0
 NVU  CONST_21  HD1  CD1  CG   CB     0.00   0.0  0
 NVU  CONST_22  HE1  CE1  CD1  CG   180.00   0.0  0
 NVU  CONST_23  HE2  CE2  CD2  CG   180.00   0.0  0
 NVU  CONST_24  HZ   CZ   CE1  CD1  180.00   0.0  0
 NVU  CONST_25  HXT  OXT  C    CA   180.00   0.0  0
 NVU  Var_01    CG   CB   CA   C     67.97  30.0  2
 NVU  Var_02    CB   CA   C    O      2.59  30.0  2

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
 NVU  plan-1  CA   0.020
 NVU  plan-1  CB   0.020
 NVU  plan-1  CG   0.020
 NVU  plan-1  CD1  0.020
 NVU  plan-1  CE1  0.020
 NVU  plan-1  CZ   0.020
 NVU  plan-1  CE2  0.020
 NVU  plan-1  CD2  0.020
 NVU  plan-1  OH   0.020
 NVU  plan-1  NAL  0.020
 NVU  plan-1  HD1  0.020
 NVU  plan-1  HE1  0.020
 NVU  plan-1  HZ   0.020
 NVU  plan-1  HE2  0.020
 NVU  plan-2  CA   0.020
 NVU  plan-2  C    0.020
 NVU  plan-2  O    0.020
 NVU  plan-2  OXT  0.020
 NVU  plan-2  HXT  0.020

