data_OR
#
_entry.id  OR
#
_cell.entry_id  OR
#
_cell.length_a        100.000
_cell.length_b        100.000
_cell.length_c        100.000
_cell.angle_alpha      90.000
_cell.angle_beta       90.000
_cell.angle_gamma      90.000
#
_symmetry.entry_id              OR
_symmetry.space_group_name_H-M  "P 1"
_symmetry.Int_Tables_number         1
#
_software.pdbx_ordinal               1
_software.classification         refinement
_software.contact_author         "Garib N. Murshudov"
_software.contact_author_email   garib@mrc-lmb.cam.ac.uk
_software.description            "(un)restrained refinement or idealisation of macromolecular structures"
_software.name                   refmac
_software.version                "5.8.0405"
_software.date                   "2023-02-05"
_refine.details   "Hydrogens have been added in their riding positions"
_ccp4_refine.details      "U values: refined individually"
#
loop_
  _atom_site.group_PDB
  _atom_site.id
  _atom_site.type_symbol
  _atom_site.label_atom_id
  _atom_site.label_alt_id
  _atom_site.label_comp_id
  _atom_site.label_asym_id
  _atom_site.label_entity_id
  _atom_site.label_seq_id
  _atom_site.pdbx_PDB_atom_name
  _atom_site.pdbx_PDB_ins_code
  _atom_site.pdbx_PDB_residue_name
  _atom_site.pdbx_PDB_residue_no
  _atom_site.Cartn_x
  _atom_site.Cartn_y
  _atom_site.Cartn_z
  _atom_site.occupancy
  _atom_site.B_iso_or_equiv
  _atom_site.pdbx_formal_charge
  _atom_site.auth_seq_id
  _atom_site.auth_comp_id
  _atom_site.auth_asym_id
  _atom_site.auth_atom_id
  _atom_site.calc_flag
  _atom_site.pdbx_PDB_model_num
HETATM         1 N  N    . ORN X1    1     . N    . ORN    1    60.220   198.330    50.677 1.000      0.500    1    1    ORN X  N    .    1
HETATM         2 C  CA   . ORN X1    1     . CA   . ORN    1    59.120   198.214    49.681 1.000      0.500    0    1    ORN X  CA   .    1
HETATM         3 C  CB   . ORN X1    1     . CB   . ORN    1    58.212   197.014    49.980 1.000      0.500    0    1    ORN X  CB   .    1
HETATM         4 C  CG   . ORN X1    1     . CG   . ORN    1    57.604   196.951    51.379 1.000      0.500    0    1    ORN X  CG   .    1
HETATM         5 C  CD   . ORN X1    1     . CD   . ORN    1    56.789   195.696    51.601 1.000      0.500    0    1    ORN X  CD   .    1
HETATM         6 N  NE   . ORN X1    1     . NE   . ORN    1    56.447   195.448    53.006 1.000      0.500    0    1    ORN X  NE   .    1
HETATM         7 C  C    . ORN X1    1     . C    . ORN    1    58.319   199.529    49.641 1.000      0.500    0    1    ORN X  C    .    1
HETATM         8 O  O    . ORN X1    1     . O    . ORN    1    58.080   200.090    50.734 1.000      0.500    0    1    ORN X  O    .    1
HETATM         9 O  OXT  . ORN X1    1     . OXT  . ORN    1    57.963   199.944    48.516 1.000      0.500   -1    1    ORN X  OXT  .    1
HETATM        10 H  H    . ORN X1    1     . H    . ORN    1    59.914   198.649    51.463 1.000      0.500    0    1    ORN X  H    c    1
HETATM        11 H  H2   . ORN X1    1     . H2   . ORN    1    60.853   198.892    50.364 1.000      0.500    0    1    ORN X  H2   c    1
HETATM        12 H  H3   . ORN X1    1     . H3   . ORN    1    60.596   197.522    50.817 1.000      0.500    0    1    ORN X  H3   c    1
HETATM        13 H  HA   . ORN X1    1     . HA   . ORN    1    59.529   198.074    48.789 1.000      0.500    0    1    ORN X  HA   c    1
HETATM        14 H  HB2  . ORN X1    1     . HB2  . ORN    1    58.732   196.195    49.834 1.000      0.500    0    1    ORN X  HB2  c    1
HETATM        15 H  HB3  . ORN X1    1     . HB3  . ORN    1    57.480   197.015    49.327 1.000      0.500    0    1    ORN X  HB3  c    1
HETATM        16 H  HG2  . ORN X1    1     . HG2  . ORN    1    57.025   197.732    51.518 1.000      0.500    0    1    ORN X  HG2  c    1
HETATM        17 H  HG3  . ORN X1    1     . HG3  . ORN    1    58.322   196.983    52.048 1.000      0.500    0    1    ORN X  HG3  c    1
HETATM        18 H  HD2  . ORN X1    1     . HD2  . ORN    1    57.290   194.921    51.264 1.000      0.500    0    1    ORN X  HD2  c    1
HETATM        19 H  HD3  . ORN X1    1     . HD3  . ORN    1    55.954   195.758    51.086 1.000      0.500    0    1    ORN X  HD3  c    1
HETATM        20 H  HE1  . ORN X1    1     . HE1  . ORN    1    55.862   194.791    53.053 1.000      0.500    0    1    ORN X  HE1  c    1
HETATM        21 H  HE2  . ORN X1    1     . HE2  . ORN    1    56.075   196.170    53.348 1.000      0.500    0    1    ORN X  HE2  c    1
#
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
ORN       ORN "."                                     "NON-POLYMER"     21   12
#
data_comp_ORN
loop_
   _chem_comp_atom.comp_id
   _chem_comp_atom.atom_id
   _chem_comp_atom.type_symbol
   _chem_comp_atom.type_energy
   _chem_comp_atom.partial_charge
   _chem_comp_atom.x
   _chem_comp_atom.y
   _chem_comp_atom.z
ORN       N    N  NT3    1.000      60.201  198.382   50.662
ORN       CA   C  CH1    0.000      59.056  198.271   49.746
ORN       CB   C  CH2    0.000      58.286  196.945   49.950
ORN       CG   C  CH2    0.000      57.660  196.795   51.348
ORN       CD   C  CH2    0.000      56.820  195.512   51.437
ORN       NE   N  N32    0.000      56.231  195.353   52.765
ORN       C    C  C      0.000      58.136  199.464   49.849
ORN       O    O  O      0.000      58.319  200.355   50.722
ORN       OXT  O  OC    -1.000      57.073  199.591   48.962
ORN       H    H  H      0.000      59.887  198.501   51.652
ORN       H2   H  H      0.000      60.799  197.526   50.592
ORN       H3   H  H      0.000      60.785  199.207   50.393
ORN       HA   H  H      0.000      59.451  198.260   48.706
ORN       HB2  H  H      0.000      57.486  196.877   49.181
ORN       HB3  H  H      0.000      58.981  196.095   49.772
ORN       HG2  H  H      0.000      58.462  196.748   52.114
ORN       HG3  H  H      0.000      57.009  197.669   51.566
ORN       HD2  H  H      0.000      56.004  195.544   50.682
ORN       HD3  H  H      0.000      57.459  194.629   51.217
ORN       HE1  H  H      0.000      56.999  195.326   53.474
ORN       HE2  H  H      0.000      55.636  196.188   52.972
#
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
ORN       N    CA   SINGLE    1.487   0.010
ORN       CA   CB   SINGLE    1.533   0.010
ORN       CA   C    SINGLE    1.538   0.011
ORN       CB   CG   SINGLE    1.522   0.020
ORN       CG   CD   SINGLE    1.513   0.014
ORN       CD   NE   SINGLE    1.467   0.020
ORN       C    O    DOUBLE    1.251   0.018
ORN       C    OXT  SINGLE    1.251   0.018
ORN       N    H    SINGLE    0.902   0.010
ORN       N    H2   SINGLE    0.902   0.010
ORN       N    H3   SINGLE    0.902   0.010
ORN       CA   HA   SINGLE    0.991   0.020
ORN       CB   HB2  SINGLE    0.981   0.014
ORN       CB   HB3  SINGLE    0.981   0.014
ORN       CG   HG2  SINGLE    0.982   0.016
ORN       CG   HG3  SINGLE    0.982   0.016
ORN       CD   HD2  SINGLE    0.983   0.020
ORN       CD   HD3  SINGLE    0.983   0.020
ORN       NE   HE1  SINGLE    0.881   0.020
ORN       NE   HE2  SINGLE    0.881   0.020
#
#
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
ORN       CA   N    H     109.990   3.000
ORN       CA   N    H2    109.990   3.000
ORN       CA   N    H3    109.990   3.000
ORN       H    N    H2    109.032   3.000
ORN       H    N    H3    109.032   3.000
ORN       H2   N    H3    109.032   3.000
ORN       N    CA   CB    110.440   2.460
ORN       N    CA   C     109.258   1.500
ORN       N    CA   HA    108.387   1.580
ORN       CB   CA   C     111.059   3.000
ORN       CB   CA   HA    109.080   2.330
ORN       C    CA   HA    108.774   1.790
ORN       CA   CB   CG    114.160   3.000
ORN       CA   CB   HB2   108.677   1.740
ORN       CA   CB   HB3   108.677   1.740
ORN       CG   CB   HB2   108.721   1.500
ORN       CG   CB   HB3   108.721   1.500
ORN       HB2  CB   HB3   107.655   1.500
ORN       CB   CG   CD    113.101   3.000
ORN       CB   CG   HG2   109.216   1.640
ORN       CB   CG   HG3   109.216   1.640
ORN       CD   CG   HG2   108.846   1.540
ORN       CD   CG   HG3   108.846   1.540
ORN       HG2  CG   HG3   107.958   2.230
ORN       CG   CD   NE    114.066   3.000
ORN       CG   CD   HD2   109.277   3.000
ORN       CG   CD   HD3   109.277   3.000
ORN       NE   CD   HD2   108.448   3.000
ORN       NE   CD   HD3   108.448   3.000
ORN       HD2  CD   HD3   107.705   3.000
ORN       CD   NE   HE1   109.340   3.000
ORN       CD   NE   HE2   109.340   3.000
ORN       HE1  NE   HE2   108.079   3.000
ORN       CA   C    O     117.148   1.600
ORN       CA   C    OXT   117.148   1.600
ORN       O    C    OXT   125.704   1.500
#
#
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
ORN       chi1     N    CA   CB   CG         60.000      10.000   3
ORN       chi2     CA   CB   CG   CD        180.000      10.000   3
ORN       chi3     CB   CG   CD   NE        180.000      10.000   3
ORN       sp3_sp3_1 CB   CA   N    H         180.000      10.000   3
ORN       sp3_sp3_37 CG   CD   NE   HE1       180.000      10.000   3
ORN       sp2_sp3_1 O    C    CA   N           0.000      10.000   6
#
loop_
   _chem_comp_chir.comp_id
   _chem_comp_chir.id
   _chem_comp_chir.atom_id
   _chem_comp_chir.volume_flag
   _chem_comp_chir.volume_three
ORN       1     CA  sign     2.6175
loop_
   _chem_comp_chir_atom.comp_id
   _chem_comp_chir_atom.chir_id
   _chem_comp_chir_atom.atom_id
ORN       1 N
ORN       1 C
ORN       1 CB
#
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
ORN       plan-1   C          0.020
ORN       plan-1   CA         0.020
ORN       plan-1   O          0.020
ORN       plan-1   OXT        0.020
