# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 22:54:09 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 5-chloro-1,3-benzoxazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1oc2ccc(Cl)cc2n1
#
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
 36R  36R  5-chloro-1,3-benzoxazol-2-amine  ligand  16  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_36R
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
 36R  C4   C   CR56  0   0.175  -0.5546   0.5927  -0.0255
 36R  C5   C   CR16  0  -0.298   0.7715   0.9997  -0.0241
 36R  C6   C   CR6   0  -0.046   1.7300  -0.0059  -0.0107
 36R  C1   C   CR16  0  -0.243   1.4116  -1.3610   0.0007
 36R  C2   C   CR16  0  -0.340   0.0787  -1.7678  -0.0003
 36R  C3   C   CR56  0   0.347  -0.8602  -0.7666  -0.0136
 36R  CL7  CL  CL    0  -0.133   3.4068   0.4497  -0.0068
 36R  N8   N   N     0  -0.507  -1.7261   1.3189  -0.0314
 36R  C9   C   CR5   0   0.662  -2.6545   0.4125  -0.0258
 36R  O10  O   O     0  -0.455  -2.2201  -0.8680  -0.0152
 36R  N11  N   NH2   0  -0.842  -3.9752   0.5948  -0.0728
 36R  H1   H   HCR6  0   0.281   1.0436   2.0462  -0.0323
 36R  H2   H   HCR6  0   0.281   2.1977  -2.1023   0.0109
 36R  H3   H   HCR6  0   0.284  -0.1848  -2.8165   0.0095
 36R  H4   H   HNH2  0   0.417  -4.3195   1.5258   0.0923
 36R  H5   H   HNH2  0   0.417  -4.5907  -0.1584   0.1863

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
 36R  N8   C4   aromatic  1.378  0.020  1.378
 36R  N8   C9   aromatic  1.297  0.020  1.297
 36R  C5   C4   aromatic  1.387  0.020  1.387
 36R  C5   C6   aromatic  1.389  0.020  1.389
 36R  C4   C3   aromatic  1.393  0.020  1.393
 36R  N11  C9   single    1.334  0.020  1.334
 36R  CL7  C6   single    1.738  0.020  1.738
 36R  C9   O10  aromatic  1.352  0.020  1.352
 36R  C6   C1   aromatic  1.392  0.020  1.392
 36R  C3   O10  aromatic  1.364  0.020  1.364
 36R  C3   C2   aromatic  1.373  0.020  1.373
 36R  C1   C2   aromatic  1.394  0.020  1.394
 36R  C5   H1   single    0.930  0.020  1.080
 36R  C1   H2   single    0.930  0.020  1.080
 36R  C2   H3   single    0.930  0.020  1.080
 36R  N11  H4   single    0.890  0.020  1.040
 36R  N11  H5   single    0.890  0.020  1.040

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
 36R  N8   C4   C3   109.13  3.000
 36R  C3   C4   C5   119.73  3.000
 36R  N8   C4   C5   131.15  3.000
 36R  H1   C5   C6   121.80  3.000
 36R  H1   C5   C4   121.63  3.000
 36R  C6   C5   C4   116.57  3.000
 36R  CL7  C6   C1   118.42  3.000
 36R  C1   C6   C5   123.15  3.000
 36R  CL7  C6   C5   118.43  3.000
 36R  H2   C1   C2   119.70  3.000
 36R  H2   C1   C6   120.10  3.000
 36R  C2   C1   C6   120.20  3.000
 36R  H3   C2   C3   122.74  3.000
 36R  H3   C2   C1   121.08  3.000
 36R  C3   C2   C1   116.18  3.000
 36R  O10  C3   C2   128.89  3.000
 36R  C2   C3   C4   124.18  3.000
 36R  O10  C3   C4   106.93  3.000
 36R  C9   N8   C4   103.89  3.000
 36R  N11  C9   O10  116.60  3.000
 36R  O10  C9   N8   115.57  3.000
 36R  N11  C9   N8   127.79  3.000
 36R  C9   O10  C3   104.47  3.000
 36R  H5   N11  H4   116.16  3.000
 36R  H5   N11  C9   119.60  3.000
 36R  H4   N11  C9   117.35  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
 36R  CONST_01  O10  C9   N8   C4    0.00  0.0  0
 36R  CONST_02  C1   C6   C5   C4    0.00  0.0  0
 36R  CONST_03  C9   O10  C3   C4    0.00  0.0  0
 36R  CONST_04  C1   C2   C3   C4    0.00  0.0  0
 36R  CONST_05  C9   N8   C4   C5  180.00  0.0  0
 36R  CONST_06  O10  C3   C4   C5  180.00  0.0  0
 36R  CONST_07  C2   C3   C4   C5    0.00  0.0  0
 36R  CONST_08  C2   C1   C6   C5    0.00  0.0  0
 36R  CONST_09  N8   C4   C5   C6  180.00  0.0  0
 36R  CONST_10  C3   C4   C5   C6    0.00  0.0  0
 36R  CONST_11  C3   C2   C1   C6    0.00  0.0  0
 36R  CONST_12  O10  C3   C2   C1  180.00  0.0  0
 36R  CONST_13  N8   C4   C3   C2  180.00  0.0  0
 36R  CONST_14  C9   O10  C3   C2  180.00  0.0  0
 36R  CONST_15  C9   N8   C4   C3    0.00  0.0  0
 36R  CONST_16  N8   C9   O10  C3    0.00  0.0  0
 36R  CONST_17  O10  C3   C4   N8    0.00  0.0  0
 36R  CONST_18  N11  C9   N8   C4  180.00  0.0  0
 36R  CONST_19  CL7  C6   C5   C4  180.00  0.0  0
 36R  CONST_20  CL7  C6   C1   C2  180.00  0.0  0
 36R  CONST_21  N11  C9   O10  C3  180.00  0.0  0
 36R  CONST_22  H3   C2   C3   C4  180.00  0.0  0
 36R  CONST_23  H2   C1   C6   C5  180.00  0.0  0
 36R  CONST_24  H1   C5   C6   C1  180.00  0.0  0
 36R  CONST_25  H4   N11  C9   N8    0.00  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
 36R  plan-1  C4   0.020
 36R  plan-1  C5   0.020
 36R  plan-1  C6   0.020
 36R  plan-1  C1   0.020
 36R  plan-1  C2   0.020
 36R  plan-1  C3   0.020
 36R  plan-1  CL7  0.020
 36R  plan-1  N8   0.020
 36R  plan-1  C9   0.020
 36R  plan-1  O10  0.020
 36R  plan-1  N11  0.020
 36R  plan-1  H1   0.020
 36R  plan-1  H2   0.020
 36R  plan-1  H3   0.020
 36R  plan-2  C9   0.020
 36R  plan-2  N11  0.020
 36R  plan-2  H4   0.020
 36R  plan-2  H5   0.020

