# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:06:31 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 1,2-benzoxazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1noc2ccccc12
#
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
 HLR  HLR  '1,2-benzoxazol-3-amine   '  ligand  16  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HLR
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
 HLR  C1    C  CR56  0  -0.126  -0.1164  -0.4841  -0.0250
 HLR  C2    C  CR16  0  -0.291   0.7640  -1.5638  -0.0270
 HLR  C3    C  CR16  0  -0.271   2.1164  -1.2828   0.0073
 HLR  C4    C  CR16  0  -0.248   2.5776   0.0427   0.0400
 HLR  C5    C  CR16  0  -0.335   1.7127   1.1224   0.0392
 HLR  C6    C  CR56  0   0.427   0.3577   0.8173   0.0055
 HLR  C     C  CR5   0   0.403  -1.5439  -0.3083  -0.0562
 HLR  N1    N  N     0  -0.213  -1.8552   0.9554  -0.0396
 HLR  N2    N  NH2   0  -0.842  -2.4675  -1.2980  -0.1566
 HLR  O7    O  O     0  -0.379  -0.6667   1.6777  -0.0088
 HLR  H2    H  HCR6  0   0.267   0.4089  -2.5858  -0.0551
 HLR  H3    H  HCR6  0   0.266   2.8346  -2.0911   0.0071
 HLR  H4    H  HCR6  0   0.270   3.6438   0.2255   0.0652
 HLR  H5    H  HCR6  0   0.279   2.0724   2.1421   0.0626
 HLR  H21N  H  HNH2  0   0.399  -2.2108  -2.1854   0.2444
 HLR  H22N  H  HNH2  0   0.393  -3.4217  -1.0410   0.0421

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
 HLR  C1  C2    aromatic  1.393  0.020  1.393
 HLR  C1  C6    aromatic  1.385  0.020  1.385
 HLR  C1  C     aromatic  1.439  0.020  1.439
 HLR  C2  C3    aromatic  1.382  0.020  1.382
 HLR  C3  C4    aromatic  1.404  0.020  1.404
 HLR  C4  C5    aromatic  1.383  0.020  1.383
 HLR  C5  C6    aromatic  1.389  0.020  1.389
 HLR  C6  O7    aromatic  1.338  0.020  1.338
 HLR  C   N1    aromatic  1.302  0.020  1.302
 HLR  C   N2    single    1.357  0.020  1.357
 HLR  N1  O7    aromatic  1.391  0.020  1.391
 HLR  C2  H2    single    0.930  0.020  1.080
 HLR  C3  H3    single    0.930  0.020  1.080
 HLR  C4  H4    single    0.930  0.020  1.080
 HLR  C5  H5    single    0.930  0.020  1.080
 HLR  N2  H21N  single    0.890  0.020  1.040
 HLR  N2  H22N  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
 HLR  C     C1  C6    103.02  3.000
 HLR  C     C1  C2    136.20  3.000
 HLR  C6    C1  C2    120.78  3.000
 HLR  H2    C2  C3    120.92  3.000
 HLR  H2    C2  C1    121.64  3.000
 HLR  C3    C2  C1    117.45  3.000
 HLR  H3    C3  C4    119.19  3.000
 HLR  H3    C3  C2    119.88  3.000
 HLR  C4    C3  C2    120.94  3.000
 HLR  H4    C4  C5    118.96  3.000
 HLR  H4    C4  C3    118.92  3.000
 HLR  C5    C4  C3    122.11  3.000
 HLR  H5    C5  C6    122.14  3.000
 HLR  H5    C5  C4    121.87  3.000
 HLR  C6    C5  C4    116.00  3.000
 HLR  O7    C6  C5    127.28  3.000
 HLR  O7    C6  C1    109.99  3.000
 HLR  C5    C6  C1    122.72  3.000
 HLR  N2    C   N1    123.10  3.000
 HLR  N2    C   C1    125.99  3.000
 HLR  N1    C   C1    110.83  3.000
 HLR  O7    N1  C     107.47  3.000
 HLR  H22N  N2  H21N  112.79  3.000
 HLR  H22N  N2  C     116.34  3.000
 HLR  H21N  N2  C     116.08  3.000
 HLR  N1    O7  C6    108.69  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
 HLR  CONST_01  C4    C3  C2  C1    0.00  0.0  0
 HLR  CONST_02  C4    C5  C6  C1    0.00  0.0  0
 HLR  CONST_03  N1    O7  C6  C1    0.00  0.0  0
 HLR  CONST_04  O7    N1  C   C1    0.00  0.0  0
 HLR  CONST_05  C5    C6  C1  C2    0.00  0.0  0
 HLR  CONST_06  O7    C6  C1  C2  180.00  0.0  0
 HLR  CONST_07  N1    C   C1  C2  180.00  0.0  0
 HLR  CONST_08  C5    C4  C3  C2    0.00  0.0  0
 HLR  CONST_09  C6    C1  C2  C3    0.00  0.0  0
 HLR  CONST_10  C     C1  C2  C3  180.00  0.0  0
 HLR  CONST_11  C6    C5  C4  C3    0.00  0.0  0
 HLR  CONST_12  O7    C6  C5  C4  180.00  0.0  0
 HLR  CONST_13  C     C1  C6  C5  180.00  0.0  0
 HLR  CONST_14  N1    O7  C6  C5  180.00  0.0  0
 HLR  CONST_15  N1    C   C1  C6    0.00  0.0  0
 HLR  CONST_16  C     N1  O7  C6    0.00  0.0  0
 HLR  CONST_17  O7    C6  C1  C     0.00  0.0  0
 HLR  CONST_18  N2    C   C1  C2    0.00  0.0  0
 HLR  CONST_19  N2    C   C1  C6  180.00  0.0  0
 HLR  CONST_20  O7    N1  C   N2  180.00  0.0  0
 HLR  CONST_21  H3    C3  C2  C1  180.00  0.0  0
 HLR  CONST_22  H5    C5  C6  C1  180.00  0.0  0
 HLR  CONST_23  H4    C4  C3  C2  180.00  0.0  0
 HLR  CONST_24  H2    C2  C3  C4  180.00  0.0  0
 HLR  CONST_26  H22N  N2  C   C1  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
 HLR  plan-1  C1    0.020
 HLR  plan-1  C2    0.020
 HLR  plan-1  C3    0.020
 HLR  plan-1  C4    0.020
 HLR  plan-1  C5    0.020
 HLR  plan-1  C6    0.020
 HLR  plan-1  C     0.020
 HLR  plan-1  N1    0.020
 HLR  plan-1  N2    0.020
 HLR  plan-1  O7    0.020
 HLR  plan-1  H2    0.020
 HLR  plan-1  H3    0.020
 HLR  plan-1  H4    0.020
 HLR  plan-1  H5    0.020
 HLR  plan-2  C     0.020
 HLR  plan-2  N2    0.020
 HLR  plan-2  H21N  0.020
 HLR  plan-2  H22N  0.020

