# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 19:03:24 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-[5,6-bis(chloranyl)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12
#
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
 JHY  JHY  '3-[5,6-bis(chloranyl)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid'  ligand  24  17  .  2021-08-12  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JHY
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
 JHY  O3    O   O     0  -0.440  -2.2165  -3.0383  -0.2554
 JHY  C9    C   CR5   0   0.680  -1.2864  -2.2817  -0.2304
 JHY  N     N   NR5   0  -0.597  -1.2604  -0.9395  -0.4757
 JHY  C2    C   CH2   0  -0.320  -2.4336  -0.1432  -0.7619
 JHY  C1    C   CH2   0  -0.594  -3.0162   0.4503   0.5124
 JHY  C     C   C     0   0.561  -4.2273   1.2968   0.2374
 JHY  O1    O   O     0  -0.441  -4.6952   1.4865  -0.8572
 JHY  O     O   OH1   0  -0.591  -4.7292   1.8138   1.3503
 JHY  O2    O   O     0  -0.463  -0.0149  -2.6762   0.0682
 JHY  C8    C   CR56  0   0.321   0.7889  -1.5821   0.0289
 JHY  C3    C   CR56  0   0.354   0.0256  -0.4734  -0.3052
 JHY  C7    C   CR16  0  -0.295   2.1348  -1.5131   0.2689
 JHY  C6    C   CR6   0  -0.019   2.7198  -0.2511   0.1616
 JHY  CL1   CL  CL    0  -0.087   4.4100  -0.1042   0.4533
 JHY  C5    C   CR6   0  -0.010   1.9618   0.8689  -0.1732
 JHY  CL    CL  CL    0  -0.086   2.7102   2.4142  -0.2990
 JHY  C4    C   CR16  0  -0.262   0.5918   0.7766  -0.4130
 JHY  H21C  H   HCH2  0   0.288  -2.1478   0.6362  -1.4673
 JHY  H22C  H   HCH2  0   0.294  -3.1569  -0.7802  -1.2671
 JHY  H11C  H   HCH2  0   0.301  -3.2964  -0.3451   1.2083
 JHY  H12C  H   HCH2  0   0.298  -2.2727   1.0598   1.0343
 JHY  H     H   HOH1  0   0.483  -5.5135   2.3454   1.1470
 JHY  H7    H   HCR6  0   0.313   2.7201  -2.3838   0.5291
 JHY  H4    H   HCR6  0   0.311   0.0174   1.6553  -0.6713

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
 JHY  O3  C9    double    1.199  0.020  1.199
 JHY  C9  N     single    1.365  0.020  1.365
 JHY  C9  O2    single    1.364  0.020  1.364
 JHY  N   C2    single    1.447  0.020  1.447
 JHY  N   C3    single    1.378  0.020  1.378
 JHY  C2  C1    single    1.522  0.020  1.522
 JHY  C1  C     single    1.503  0.020  1.503
 JHY  C   O1    double    1.205  0.020  1.205
 JHY  C   O     single    1.326  0.020  1.326
 JHY  O2  C8    single    1.358  0.020  1.358
 JHY  C8  C3    aromatic  1.387  0.020  1.387
 JHY  C8  C7    aromatic  1.369  0.020  1.369
 JHY  C3  C4    aromatic  1.376  0.020  1.376
 JHY  C7  C6    aromatic  1.395  0.020  1.395
 JHY  C6  CL1   single    1.721  0.020  1.721
 JHY  C6  C5    aromatic  1.393  0.020  1.393
 JHY  C5  CL    single    1.722  0.020  1.722
 JHY  C5  C4    aromatic  1.394  0.020  1.394
 JHY  C2  H21C  single    0.970  0.020  1.090
 JHY  C2  H22C  single    0.970  0.020  1.090
 JHY  C1  H11C  single    0.970  0.020  1.090
 JHY  C1  H12C  single    0.970  0.020  1.090
 JHY  O   H     single    0.850  0.020  0.980
 JHY  C7  H7    single    0.930  0.020  1.080
 JHY  C4  H4    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
 JHY  O2    C9  N     107.82  3.000
 JHY  O2    C9  O3    123.03  3.000
 JHY  N     C9  O3    129.16  3.000
 JHY  C3    N   C2    126.51  3.000
 JHY  C3    N   C9    109.15  3.000
 JHY  C2    N   C9    124.17  3.000
 JHY  H22C  C2  H21C  107.02  3.000
 JHY  H22C  C2  C1    111.26  3.000
 JHY  H21C  C2  C1    111.33  3.000
 JHY  H22C  C2  N     107.98  3.000
 JHY  H21C  C2  N     108.01  3.000
 JHY  C1    C2  N     111.07  3.000
 JHY  H12C  C1  H11C  106.01  3.000
 JHY  H12C  C1  C     108.73  3.000
 JHY  H11C  C1  C     108.65  3.000
 JHY  H12C  C1  C2    110.89  3.000
 JHY  H11C  C1  C2    110.33  3.000
 JHY  C     C1  C2    112.02  3.000
 JHY  O     C   O1    123.63  3.000
 JHY  O     C   C1    111.78  3.000
 JHY  O1    C   C1    124.58  3.000
 JHY  H     O   C     110.14  3.000
 JHY  C8    O2  C9    108.20  3.000
 JHY  C7    C8  C3    122.89  3.000
 JHY  C7    C8  O2    128.13  3.000
 JHY  C3    C8  O2    108.98  3.000
 JHY  C4    C3  C8    121.23  3.000
 JHY  C4    C3  N     132.93  3.000
 JHY  C8    C3  N     105.84  3.000
 JHY  H7    C7  C6    121.34  3.000
 JHY  H7    C7  C8    122.27  3.000
 JHY  C6    C7  C8    116.39  3.000
 JHY  C5    C6  CL1   120.42  3.000
 JHY  C5    C6  C7    121.17  3.000
 JHY  CL1   C6  C7    118.41  3.000
 JHY  C4    C5  CL    118.31  3.000
 JHY  C4    C5  C6    121.52  3.000
 JHY  CL    C5  C6    120.17  3.000
 JHY  H4    C4  C5    120.63  3.000
 JHY  H4    C4  C3    122.56  3.000
 JHY  C5    C4  C3    116.81  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
 JHY  CONST_01  C5   C4  C3  C8     0.00   0.0  0
 JHY  CONST_02  C5   C6  C7  C8     0.00   0.0  0
 JHY  CONST_03  C6   C7  C8  C3     0.00   0.0  0
 JHY  CONST_04  C6   C5  C4  C3     0.00   0.0  0
 JHY  CONST_05  C4   C3  C8  C7     0.00   0.0  0
 JHY  CONST_06  C4   C5  C6  C7     0.00   0.0  0
 JHY  CONST_07  CL1  C6  C7  C8   180.00   0.0  0
 JHY  CONST_08  CL   C5  C4  C3   180.00   0.0  0
 JHY  CONST_09  CL   C5  C6  C7   180.00   0.0  0
 JHY  CONST_10  C4   C5  C6  CL1  180.00   0.0  0
 JHY  CONST_11  H4   C4  C3  N      0.00   0.0  0
 JHY  CONST_12  H7   C7  C8  O2     0.00   0.0  0
 JHY  CONST_13  H    O   C   C1   180.00   0.0  0
 JHY  Var_01    C1   C2  N   C9    91.77  30.0  3
 JHY  Var_02    C    C1  C2  N    179.28  30.0  3
 JHY  Var_03    O1   C   C1  C2     0.30  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
 JHY  plan-1  O3   0.020
 JHY  plan-1  C9   0.020
 JHY  plan-1  N    0.020
 JHY  plan-1  C2   0.020
 JHY  plan-1  O2   0.020
 JHY  plan-1  C8   0.020
 JHY  plan-1  C3   0.020
 JHY  plan-1  C7   0.020
 JHY  plan-1  C6   0.020
 JHY  plan-1  CL1  0.020
 JHY  plan-1  C5   0.020
 JHY  plan-1  CL   0.020
 JHY  plan-1  C4   0.020
 JHY  plan-1  H7   0.020
 JHY  plan-1  H4   0.020
 JHY  plan-2  C1   0.020
 JHY  plan-2  C    0.020
 JHY  plan-2  O1   0.020
 JHY  plan-2  O    0.020
 JHY  plan-2  H    0.020

