# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 15:07:27 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 5-chloro-1,3-benzoxazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2OC(=O)Nc2c1
#
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
 CLW  CLW  5-chloro-1,3-benzoxazol-2(3H)-one  ligand  15  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CLW
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
 CLW  C1    C   CR16  0  -0.229   1.3776   0.0177  -1.4493
 CLW  C2    C   CR16  0  -0.336   1.8064   0.0125  -0.1228
 CLW  C3    C   CR56  0   0.322   0.8309   0.0079   0.8418
 CLW  C4    C   CR56  0   0.337  -0.5229   0.0078   0.5360
 CLW  C5    C   CR16  0  -0.258  -0.9681   0.0134  -0.7691
 CLW  C6    C   CR6   0  -0.051   0.0214   0.0183  -1.7486
 CLW  CL1   CL  CL    0  -0.120  -0.4674   0.0254  -3.4110
 CLW  O1    O   O     0  -0.461   0.9777   0.0030   2.1963
 CLW  C7    C   CR5   0   0.651  -0.2630   0.0001   2.7642
 CLW  N1    N   NR15  0  -0.734  -1.1706   0.0014   1.7511
 CLW  O2    O   OC    0  -0.444  -0.4354  -0.0030   3.9518
 CLW  H11   H   HCR6  0   0.289   2.1077   0.0210  -2.2459
 CLW  H21   H   HCR6  0   0.293   2.8593   0.0126   0.1223
 CLW  H51   H   HCR6  0   0.301  -2.0200   0.0142  -1.0178
 CLW  HN11  H   HNR5  0   0.439  -2.1676   0.0039   1.9030

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
 CLW  C1  C2    aromatic  1.394  0.020  1.394
 CLW  C1  C6    aromatic  1.389  0.020  1.389
 CLW  C1  H11   single    0.930  0.020  1.080
 CLW  C2  C3    aromatic  1.372  0.020  1.372
 CLW  C2  H21   single    0.930  0.020  1.080
 CLW  C3  C4    aromatic  1.388  0.020  1.388
 CLW  C3  O1    aromatic  1.362  0.020  1.362
 CLW  C4  C5    aromatic  1.379  0.020  1.379
 CLW  C4  N1    aromatic  1.377  0.020  1.377
 CLW  C5  C6    aromatic  1.392  0.020  1.392
 CLW  C5  H51   single    0.930  0.020  1.080
 CLW  C6  CL1   single    1.733  0.020  1.733
 CLW  O1  C7    aromatic  1.365  0.020  1.365
 CLW  C7  N1    aromatic  1.360  0.020  1.360
 CLW  C7  O2    double    1.200  0.020  1.200
 CLW  N1  HN11  single    0.860  0.020  1.020

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
 CLW  H11   C1  C6  120.06  3.000
 CLW  H11   C1  C2  119.58  3.000
 CLW  C6    C1  C2  120.36  3.000
 CLW  H21   C2  C3  122.22  3.000
 CLW  H21   C2  C1  121.01  3.000
 CLW  C3    C2  C1  116.76  3.000
 CLW  O1    C3  C4  108.92  3.000
 CLW  O1    C3  C2  128.49  3.000
 CLW  C4    C3  C2  122.59  3.000
 CLW  N1    C4  C5  133.10  3.000
 CLW  N1    C4  C3  105.33  3.000
 CLW  C5    C4  C3  121.57  3.000
 CLW  H51   C5  C6  121.99  3.000
 CLW  H51   C5  C4  122.14  3.000
 CLW  C6    C5  C4  115.87  3.000
 CLW  CL1   C6  C5  118.32  3.000
 CLW  CL1   C6  C1  118.83  3.000
 CLW  C5    C6  C1  122.84  3.000
 CLW  C7    O1  C3  108.41  3.000
 CLW  O2    C7  N1  129.88  3.000
 CLW  O2    C7  O1  122.85  3.000
 CLW  N1    C7  O1  107.26  3.000
 CLW  HN11  N1  C7  123.20  3.000
 CLW  HN11  N1  C4  126.72  3.000
 CLW  C7    N1  C4  110.08  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
 CLW  CONST_01  C4    C3  C2  C1    0.00  0.0  0
 CLW  CONST_02  O1    C3  C2  C1  180.00  0.0  0
 CLW  CONST_03  C4    C5  C6  C1    0.00  0.0  0
 CLW  CONST_04  C5    C6  C1  C2    0.00  0.0  0
 CLW  CONST_05  C5    C4  C3  C2    0.00  0.0  0
 CLW  CONST_06  N1    C4  C3  C2  180.00  0.0  0
 CLW  CONST_07  C7    O1  C3  C2  180.00  0.0  0
 CLW  CONST_08  C6    C1  C2  C3    0.00  0.0  0
 CLW  CONST_09  C6    C5  C4  C3    0.00  0.0  0
 CLW  CONST_10  C7    N1  C4  C3    0.00  0.0  0
 CLW  CONST_11  N1    C7  O1  C3    0.00  0.0  0
 CLW  CONST_12  C7    O1  C3  C4    0.00  0.0  0
 CLW  CONST_13  O1    C7  N1  C4    0.00  0.0  0
 CLW  CONST_14  O1    C3  C4  C5  180.00  0.0  0
 CLW  CONST_15  C7    N1  C4  C5  180.00  0.0  0
 CLW  CONST_16  N1    C4  C5  C6  180.00  0.0  0
 CLW  CONST_17  N1    C4  C3  O1    0.00  0.0  0
 CLW  CONST_18  CL1   C6  C1  C2  180.00  0.0  0
 CLW  CONST_19  O2    C7  O1  C3  180.00  0.0  0
 CLW  CONST_20  CL1   C6  C5  C4  180.00  0.0  0
 CLW  CONST_21  O2    C7  N1  C4  180.00  0.0  0
 CLW  CONST_22  H51   C5  C6  C1  180.00  0.0  0
 CLW  CONST_23  H11   C1  C2  C3  180.00  0.0  0
 CLW  CONST_24  HN11  N1  C4  C3  180.00  0.0  0
 CLW  CONST_25  H21   C2  C3  C4  180.00  0.0  0

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
 CLW  plan-1  C1    0.020
 CLW  plan-1  C2    0.020
 CLW  plan-1  C3    0.020
 CLW  plan-1  C4    0.020
 CLW  plan-1  C5    0.020
 CLW  plan-1  C6    0.020
 CLW  plan-1  CL1   0.020
 CLW  plan-1  O1    0.020
 CLW  plan-1  C7    0.020
 CLW  plan-1  N1    0.020
 CLW  plan-1  O2    0.020
 CLW  plan-1  H11   0.020
 CLW  plan-1  H21   0.020
 CLW  plan-1  H51   0.020
 CLW  plan-1  HN11  0.020

