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
  FOL  FOL  'FOLIC ACID '  non-polymer  49  32  .  2013-08-22  2013-08-22
;
  Restraints Editor Exclusively Ligands (REEL)
    - a module of PHENIX
    - file written: Thu Aug 22 10:51:53 2013
  Neutron distances added
  Neutron distances added
;

data_comp_FOL
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
  FOL  O2    O  OC    -0.5   -0.1232  -0.0379  -0.0230
  FOL  CT    C  C      0.0    0.0520  -1.2348  -0.3070
  FOL  O1    O  OC    -0.5    1.1408  -1.8258  -0.1264
  FOL  CA    C  CH1    0.0   -1.0087  -1.9461  -0.9184
  FOL  HA    H  H      0.0   -0.9458  -3.0020  -0.6165
  FOL  CB    C  CH2    0.0   -0.8714  -1.8771  -2.3525
  FOL  HB1   H  H      0.0    0.0917  -2.3106  -2.6484
  FOL  HB2   H  H      0.0   -0.8803  -0.8283  -2.6703
  FOL  CG    C  CH2    0.0   -2.0018  -2.6285  -3.0473
  FOL  HG1   H  H      0.0   -2.9619  -2.1944  -2.7630
  FOL  HG2   H  H      0.0   -1.9958  -3.6761  -2.7357
  FOL  CD    C  C      0.0   -1.8275  -2.5406  -4.5330
  FOL  OE2   O  OC    -0.5   -2.6467  -3.1265  -5.2624
  FOL  OE1   O  OC    -0.5   -0.8496  -1.9039  -4.9819
  FOL  N     N  NH1    0.0   -2.2204  -1.4626  -0.5418
  FOL  HN    H  H      0.0   -2.6428  -0.7349  -1.0984
  FOL  C     C  C      0.0   -2.8484  -1.9306   0.5160
  FOL  O     O  O      0.0   -2.3754  -2.8199   1.2043
  FOL  C11   C  CR6    0.0   -4.1674  -1.3443   0.8865
  FOL  C16   C  CR16   0.0   -4.7204  -0.3072   0.1111
  FOL  H16   H  H      0.0   -4.1925   0.0549  -0.7723
  FOL  C15   C  CR16   0.0   -5.9529   0.2429   0.4616
  FOL  H15   H  H      0.0   -6.3881   1.0363  -0.1452
  FOL  C14   C  CR6    0.0   -6.6379  -0.2341   1.5872
  FOL  C13   C  CR16   0.0   -6.0750  -1.2540   2.3728
  FOL  H13   H  H      0.0   -6.6045  -1.6189   3.2517
  FOL  C12   C  CR16   0.0   -4.8429  -1.8056   2.0222
  FOL  H12   H  H      0.0   -4.4062  -2.6051   2.6331
  FOL  N10   N  NH1    0.0   -7.8387   0.3001   1.9285
  FOL  HN0   H  H      0.0   -8.3313  -0.0275   2.7493
  FOL  C9    C  CH2    0.0   -8.4245   1.3752   1.1353
  FOL  H91   H  H      0.0   -8.5682   1.0394   0.1101
  FOL  H92   H  H      0.0   -7.7478   2.2349   1.1211
  FOL  C6    C  CR6    0.0   -9.7400   1.7776   1.7238
  FOL  N5    N  NRD6   0.0  -10.2081   1.1474   2.8236
  FOL  C7    C  CR16   0.0  -10.4932   2.8031   1.1267
  FOL  H7    H  H      0.0  -10.1144   3.3121   0.2426
  FOL  N8    N  NRD6   0.0  -11.6661   3.1759   1.6659
  FOL  C8A   C  CR66   0.0  -12.1308   2.5480   2.7596
  FOL  N1    N  NR16   0.0  -13.3161   2.9106   3.2966
  FOL  HN1   H  H      0.0  -13.8737   3.6748   2.8594
  FOL  C4A   C  CR66   0.0  -11.3793   1.5032   3.3476
  FOL  C4    C  CR6    0.0  -11.8729   0.8407   4.5053
  FOL  O4    O  O      0.0  -11.2005  -0.0802   5.0395
  FOL  N3    N  NRD6   0.0  -13.0512   1.2119   5.0394
  FOL  C2    C  CR6    0.0  -13.8038   2.2501   4.4438
  FOL  NA2   N  NH2    0.0  -14.9995   2.6200   4.9852
  FOL  HN22  H  H      0.0  -15.5384   3.3667   4.5618
  FOL  HN21  H  H      0.0  -15.3475   2.1507   5.8120

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
  FOL  N1    C2   single  1.337  0.02  1.337
  FOL  N1    C8A  single  1.337  0.02  1.337
  FOL  HN1   N1   single  0.860  0.02  1.020
  FOL  NA2   C2   single  1.355  0.02  1.355
  FOL  C2    N3   double  1.350  0.02  1.350
  FOL  HN21  NA2  single  0.860  0.02  1.020
  FOL  HN22  NA2  single  0.860  0.02  1.020
  FOL  N3    C4   single  1.350  0.02  1.350
  FOL  O4    C4   double  1.250  0.02  1.250
  FOL  C4    C4A  single  1.490  0.02  1.490
  FOL  C4A   N5   single  1.350  0.02  1.350
  FOL  C4A   C8A  double  1.490  0.02  1.490
  FOL  N5    C6   double  1.350  0.02  1.350
  FOL  C7    C6   single  1.390  0.02  1.390
  FOL  C6    C9   single  1.511  0.02  1.511
  FOL  N8    C7   double  1.337  0.02  1.337
  FOL  H7    C7   single  0.930  0.02  1.080
  FOL  C8A   N8   single  1.350  0.02  1.350
  FOL  C9    N10  single  1.450  0.02  1.450
  FOL  H91   C9   single  0.970  0.02  1.090
  FOL  H92   C9   single  0.970  0.02  1.090
  FOL  N10   C14  single  1.350  0.02  1.350
  FOL  HN0   N10  single  0.860  0.02  1.020
  FOL  C11   C12  double  1.390  0.02  1.390
  FOL  C16   C11  single  1.390  0.02  1.390
  FOL  C11   C    single  1.500  0.02  1.500
  FOL  C12   C13  single  1.390  0.02  1.390
  FOL  H12   C12  single  0.930  0.02  1.080
  FOL  C13   C14  double  1.390  0.02  1.390
  FOL  H13   C13  single  0.930  0.02  1.080
  FOL  C14   C15  single  1.390  0.02  1.390
  FOL  C15   C16  double  1.390  0.02  1.390
  FOL  H15   C15  single  0.930  0.02  1.080
  FOL  H16   C16  single  0.930  0.02  1.080
  FOL  O     C    double  1.220  0.02  1.220
  FOL  C     N    single  1.330  0.02  1.330
  FOL  N     CA   single  1.450  0.02  1.450
  FOL  HN    N    single  0.860  0.02  1.020
  FOL  CB    CA   single  1.524  0.02  1.524
  FOL  CA    CT   single  1.500  0.02  1.500
  FOL  HA    CA   single  0.970  0.02  1.090
  FOL  CG    CB   single  1.524  0.02  1.524
  FOL  HB1   CB   single  0.970  0.02  1.090
  FOL  HB2   CB   single  0.970  0.02  1.090
  FOL  CD    CG   single  1.510  0.02  1.510
  FOL  HG1   CG   single  0.970  0.02  1.090
  FOL  HG2   CG   single  0.970  0.02  1.090
  FOL  OE1   CD   deloc   1.250  0.02  1.250
  FOL  OE2   CD   deloc   1.250  0.02  1.250
  FOL  O1    CT   deloc   1.250  0.02  1.250
  FOL  CT    O2   deloc   1.250  0.02  1.250

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
  FOL  O2    CT   O1    123.00  3.0
  FOL  O2    CT   CA    118.50  3.0
  FOL  O1    CT   CA    118.50  3.0
  FOL  CT    CA   HA    108.81  3.0
  FOL  CT    CA   CB    109.47  3.0
  FOL  CT    CA   N     111.60  3.0
  FOL  HA    CA   CB    108.34  3.0
  FOL  HA    CA   N     108.55  3.0
  FOL  CB    CA   N     110.00  3.0
  FOL  CA    CB   HB1   109.47  3.0
  FOL  CA    CB   HB2   109.47  3.0
  FOL  CA    CB   CG    111.00  3.0
  FOL  HB1   CB   HB2   107.90  3.0
  FOL  HB1   CB   CG    109.47  3.0
  FOL  HB2   CB   CG    109.47  3.0
  FOL  CB    CG   HG1   109.47  3.0
  FOL  CB    CG   HG2   109.47  3.0
  FOL  CB    CG   CD    109.47  3.0
  FOL  HG1   CG   HG2   107.90  3.0
  FOL  HG1   CG   CD    109.47  3.0
  FOL  HG2   CG   CD    109.47  3.0
  FOL  CG    CD   OE2   118.50  3.0
  FOL  CG    CD   OE1   118.50  3.0
  FOL  OE2   CD   OE1   123.00  3.0
  FOL  CA    N    HN    118.50  3.0
  FOL  CA    N    C     121.50  3.0
  FOL  HN    N    C     120.00  3.0
  FOL  N     C    O     123.00  3.0
  FOL  N     C    C11   120.00  3.0
  FOL  O     C    C11   120.50  3.0
  FOL  C     C11  C16   120.00  3.0
  FOL  C     C11  C12   120.00  3.0
  FOL  C16   C11  C12   120.00  3.0
  FOL  C11   C16  H16   120.00  3.0
  FOL  C11   C16  C15   120.00  3.0
  FOL  H16   C16  C15   120.00  3.0
  FOL  C16   C15  H15   120.00  3.0
  FOL  C16   C15  C14   120.00  3.0
  FOL  H15   C15  C14   120.00  3.0
  FOL  C15   C14  C13   120.00  3.0
  FOL  C15   C14  N10   120.00  3.0
  FOL  C13   C14  N10   120.00  3.0
  FOL  C14   C13  H13   120.00  3.0
  FOL  C14   C13  C12   120.00  3.0
  FOL  H13   C13  C12   120.00  3.0
  FOL  C13   C12  H12   120.00  3.0
  FOL  C13   C12  C11   120.00  3.0
  FOL  H12   C12  C11   120.00  3.0
  FOL  C14   N10  HN0   120.00  3.0
  FOL  C14   N10  C9    120.00  3.0
  FOL  HN0   N10  C9    118.50  3.0
  FOL  N10   C9   H91   109.47  3.0
  FOL  N10   C9   H92   109.47  3.0
  FOL  N10   C9   C6    109.50  3.0
  FOL  H91   C9   H92   107.90  3.0
  FOL  H91   C9   C6    109.47  3.0
  FOL  H92   C9   C6    109.47  3.0
  FOL  C9    C6   N5    120.00  3.0
  FOL  C9    C6   C7    120.00  3.0
  FOL  N5    C6   C7    120.00  3.0
  FOL  C6    N5   C4A   120.00  3.0
  FOL  C6    C7   H7    120.00  3.0
  FOL  C6    C7   N8    120.00  3.0
  FOL  H7    C7   N8    120.00  3.0
  FOL  C7    N8   C8A   120.00  3.0
  FOL  N8    C8A  N1    120.00  3.0
  FOL  N8    C8A  C4A   120.00  3.0
  FOL  N1    C8A  C4A   120.00  3.0
  FOL  C8A   N1   HN1   120.00  3.0
  FOL  C8A   N1   C2    120.00  3.0
  FOL  HN1   N1   C2    120.00  3.0
  FOL  C8A   C4A  C4    120.00  3.0
  FOL  C8A   C4A  N5    120.00  3.0
  FOL  C4    C4A  N5    120.00  3.0
  FOL  C4A   C4   O4    120.00  3.0
  FOL  C4A   C4   N3    120.00  3.0
  FOL  O4    C4   N3    120.00  3.0
  FOL  C4    N3   C2    120.00  3.0
  FOL  N3    C2   NA2   120.00  3.0
  FOL  N3    C2   N1    120.00  3.0
  FOL  NA2   C2   N1    120.00  3.0
  FOL  C2    NA2  HN22  120.00  3.0
  FOL  C2    NA2  HN21  120.00  3.0
  FOL  HN22  NA2  HN21  120.00  3.0

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
  FOL  var_1     O2   CT   CA   N      -30.01  20.0  3
  FOL  var_2     CT   CA   CB   CG    -179.91  20.0  3
  FOL  var_3     CA   CB   CG   CD     179.99  20.0  3
  FOL  var_4     CB   CG   CD   OE1     -0.06  20.0  3
  FOL  var_5     CT   CA   N    C      -89.97  20.0  3
  FOL  CONST_1   CA   N    C    C11    180.00   0.0  0
  FOL  var_6     N    C    C11  C16     -0.09  20.0  1
  FOL  CONST_2   C    C11  C12  C13    180.00   0.0  0
  FOL  CONST_3   C    C11  C16  C15    180.00   0.0  0
  FOL  CONST_4   C11  C16  C15  C14      0.00   0.0  0
  FOL  CONST_5   C16  C15  C14  N10    180.00   0.0  0
  FOL  CONST_6   C15  C14  C13  C12      0.00   0.0  0
  FOL  CONST_7   C14  C13  C12  C11      0.00   0.0  0
  FOL  var_7     C15  C14  N10  C9      -0.23  20.0  1
  FOL  var_8     C14  N10  C9   C6     179.99  20.0  3
  FOL  var_9     N10  C9   C6   C7     179.98  20.0  2
  FOL  CONST_8   C9   C6   N5   C4A    180.00   0.0  0
  FOL  CONST_9   C9   C6   C7   N8     180.00   0.0  0
  FOL  CONST_10  C6   C7   N8   C8A      0.00   0.0  0
  FOL  CONST_11  C7   N8   C8A  C4A      0.00   0.0  0
  FOL  CONST_12  N8   C8A  N1   C2     180.00   0.0  0
  FOL  CONST_13  C8A  N1   C2   N3       0.00   0.0  0
  FOL  CONST_14  N8   C8A  C4A  C4     180.00   0.0  0
  FOL  CONST_15  C8A  C4A  N5   C6       0.00   0.0  0
  FOL  CONST_16  C8A  C4A  C4   N3       0.00   0.0  0
  FOL  CONST_17  C4A  C4   N3   C2       0.00   0.0  0
  FOL  CONST_18  C4   N3   C2   NA2    180.00   0.0  0
  FOL  CONST_19  N3   C2   NA2  HN21    -0.01   0.0  0
  FOL  CONST_99  HN1  N1   C8A  C4A    180.00   0.0  1
  FOL  CONST_99  H7   C7   N8   C8A    180.00   0.0  1

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
  FOL  plan-1  N1    0.020
  FOL  plan-1  C2    0.020
  FOL  plan-1  C8A   0.020
  FOL  plan-1  HN1   0.020
  FOL  plan-1  N3    0.020
  FOL  plan-1  C4    0.020
  FOL  plan-1  NA2   0.020
  FOL  plan-1  O4    0.020
  FOL  plan-1  C4A   0.020
  FOL  plan-1  N5    0.020
  FOL  plan-1  C6    0.020
  FOL  plan-1  C7    0.020
  FOL  plan-1  N8    0.020
  FOL  plan-1  C9    0.020
  FOL  plan-1  H7    0.020
  FOL  plan-1  HN22  0.020
  FOL  plan-1  HN21  0.020
  FOL  plan-2  NA2   0.020
  FOL  plan-2  C2    0.020
  FOL  plan-2  HN21  0.020
  FOL  plan-2  HN22  0.020
  FOL  plan-3  N10   0.020
  FOL  plan-3  C9    0.020
  FOL  plan-3  C14   0.020
  FOL  plan-3  HN0   0.020
  FOL  plan-4  C11   0.020
  FOL  plan-4  C12   0.020
  FOL  plan-4  C16   0.020
  FOL  plan-4  C     0.020
  FOL  plan-4  C13   0.020
  FOL  plan-4  C14   0.020
  FOL  plan-4  C15   0.020
  FOL  plan-4  H12   0.020
  FOL  plan-4  H13   0.020
  FOL  plan-4  N10   0.020
  FOL  plan-4  H15   0.020
  FOL  plan-4  H16   0.020
  FOL  plan-4  HN0   0.020
  FOL  plan-5  C     0.020
  FOL  plan-5  C11   0.020
  FOL  plan-5  O     0.020
  FOL  plan-5  N     0.020
  FOL  plan-5  HN    0.020
  FOL  plan-6  N     0.020
  FOL  plan-6  C     0.020
  FOL  plan-6  CA    0.020
  FOL  plan-6  HN    0.020
  FOL  plan-7  CD    0.020
  FOL  plan-7  CG    0.020
  FOL  plan-7  OE1   0.020
  FOL  plan-7  OE2   0.020
  FOL  plan-8  CT    0.020
  FOL  plan-8  CA    0.020
  FOL  plan-8  O1    0.020
  FOL  plan-8  O2    0.020

loop_
  _chem_comp_chir.comp_id
  _chem_comp_chir.id
  _chem_comp_chir.atom_id_centre
  _chem_comp_chir.atom_id_1
  _chem_comp_chir.atom_id_2
  _chem_comp_chir.atom_id_3
  _chem_comp_chir.volume_sign
  FOL  chir_01  CA  N  CB  CT  negativ
