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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
C2F C2F '5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACI' non-polymer 56 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2F
#
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
C2F O2 O OC -0.500 0.000 0.000 0.000
C2F CT C C 0.000 0.091 1.118 0.554
C2F O1 O OC -0.500 1.081 1.849 0.327
C2F CA C CH1 0.000 -0.989 1.581 1.496
C2F HA H H 0.000 -1.057 2.678 1.464
C2F CB C CH2 0.000 -0.653 1.133 2.919
C2F HB1 H H 0.000 0.304 1.566 3.219
C2F HB2 H H 0.000 -0.584 0.044 2.950
C2F CG C CH2 0.000 -1.750 1.605 3.875
C2F HG1 H H 0.000 -2.706 1.172 3.572
C2F HG2 H H 0.000 -1.818 2.694 3.841
C2F CD C C 0.000 -1.420 1.164 5.277
C2F OE2 O OC -0.500 -2.190 1.447 6.221
C2F OE1 O OC -0.500 -0.374 0.514 5.497
C2F N N NH1 0.000 -2.273 1.001 1.091
C2F HN H H 0.000 -2.565 0.110 1.466
C2F C C C 0.000 -3.063 1.656 0.219
C2F O O O 0.000 -2.712 2.730 -0.232
C2F C12 C CR6 0.000 -4.355 1.072 -0.188
C2F C17 C CR16 0.000 -4.760 -0.161 0.329
C2F H17 H H 0.000 -4.124 -0.691 1.026
C2F C16 C CR16 0.000 -5.968 -0.701 -0.049
C2F H16 H H 0.000 -6.286 -1.653 0.359
C2F C15 C CR6 0.000 -6.780 -0.026 -0.954
C2F C14 C CR16 0.000 -6.381 1.203 -1.472
C2F H14 H H 0.000 -7.017 1.728 -2.173
C2F C13 C CR16 0.000 -5.177 1.751 -1.093
C2F H13 H H 0.000 -4.866 2.708 -1.494
C2F N10 N NH1 0.000 -7.998 -0.576 -1.339
C2F HN1 H H 0.000 -8.591 -0.085 -1.993
C2F C9 C CH2 0.000 -8.421 -1.870 -0.796
C2F H91 H H 0.000 -8.493 -1.801 0.292
C2F H92 H H 0.000 -7.688 -2.634 -1.063
C2F C6 C CH1 0.000 -9.786 -2.245 -1.375
C2F H6 H H 0.000 -9.714 -2.326 -2.469
C2F N5 N N 0.000 -10.777 -1.218 -1.017
C2F C11 C CH3 0.000 -11.238 -0.244 -2.008
C2F H113 H H 0.000 -10.824 -0.477 -2.955
C2F H112 H H 0.000 -12.296 -0.273 -2.070
C2F H111 H H 0.000 -10.930 0.729 -1.720
C2F C7 C CH2 0.000 -10.252 -3.583 -0.784
C2F H71 H H 0.000 -9.504 -4.356 -0.972
C2F H72 H H 0.000 -11.201 -3.880 -1.235
C2F N8 N NH1 0.000 -10.429 -3.412 0.664
C2F HN8 H H 0.000 -10.068 -4.100 1.309
C2F C8A C CR6 0.000 -11.098 -2.293 1.134
C2F N1 N NRD6 0.000 -11.576 -2.261 2.383
C2F C4A C CR6 0.000 -11.270 -1.192 0.305
C2F C4 C CR6 0.000 -11.944 -0.069 0.797
C2F O4 O O 0.000 -12.112 0.917 0.096
C2F N3 N NR16 0.000 -12.405 -0.100 2.067
C2F HN3 H H 0.000 -12.907 0.723 2.456
C2F C2 C CR6 0.000 -12.214 -1.205 2.838
C2F NA2 N NH2 0.000 -12.692 -1.214 4.124
C2F HN22 H H 0.000 -13.182 -0.408 4.493
C2F HN21 H H 0.000 -12.560 -2.028 4.713
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
C2F O2 n/a CT START
C2F CT O2 CA .
C2F O1 CT . .
C2F CA CT N .
C2F HA CA . .
C2F CB CA CG .
C2F HB1 CB . .
C2F HB2 CB . .
C2F CG CB CD .
C2F HG1 CG . .
C2F HG2 CG . .
C2F CD CG OE1 .
C2F OE2 CD . .
C2F OE1 CD . .
C2F N CA C .
C2F HN N . .
C2F C N C12 .
C2F O C . .
C2F C12 C C17 .
C2F C17 C12 C16 .
C2F H17 C17 . .
C2F C16 C17 C15 .
C2F H16 C16 . .
C2F C15 C16 N10 .
C2F C14 C15 C13 .
C2F H14 C14 . .
C2F C13 C14 H13 .
C2F H13 C13 . .
C2F N10 C15 C9 .
C2F HN1 N10 . .
C2F C9 N10 C6 .
C2F H91 C9 . .
C2F H92 C9 . .
C2F C6 C9 C7 .
C2F H6 C6 . .
C2F N5 C6 C11 .
C2F C11 N5 H111 .
C2F H113 C11 . .
C2F H112 C11 . .
C2F H111 C11 . .
C2F C7 C6 N8 .
C2F H71 C7 . .
C2F H72 C7 . .
C2F N8 C7 C8A .
C2F HN8 N8 . .
C2F C8A N8 C4A .
C2F N1 C8A . .
C2F C4A C8A C4 .
C2F C4 C4A N3 .
C2F O4 C4 . .
C2F N3 C4 C2 .
C2F HN3 N3 . .
C2F C2 N3 NA2 .
C2F NA2 C2 HN21 .
C2F HN22 NA2 . .
C2F HN21 NA2 . END
C2F N1 C2 . ADD
C2F C4A N5 . ADD
C2F C12 C13 . ADD
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
C2F N1 C2 double 1.350 0.020
C2F N1 C8A single 1.350 0.020
C2F NA2 C2 single 1.355 0.020
C2F C2 N3 single 1.337 0.020
C2F HN21 NA2 single 1.010 0.020
C2F HN22 NA2 single 1.010 0.020
C2F N3 C4 single 1.337 0.020
C2F HN3 N3 single 1.040 0.020
C2F O4 C4 double 1.250 0.020
C2F C4 C4A single 1.487 0.020
C2F C4A N5 single 1.400 0.020
C2F C4A C8A double 1.487 0.020
C2F N5 C6 single 1.455 0.020
C2F C11 N5 single 1.455 0.020
C2F C7 C6 single 1.524 0.020
C2F C6 C9 single 1.524 0.020
C2F H6 C6 single 1.099 0.020
C2F N8 C7 single 1.450 0.020
C2F H71 C7 single 1.092 0.020
C2F H72 C7 single 1.092 0.020
C2F C8A N8 single 1.350 0.020
C2F HN8 N8 single 1.010 0.020
C2F C9 N10 single 1.450 0.020
C2F H91 C9 single 1.092 0.020
C2F H92 C9 single 1.092 0.020
C2F N10 C15 single 1.350 0.020
C2F HN1 N10 single 1.010 0.020
C2F H111 C11 single 1.059 0.020
C2F H112 C11 single 1.059 0.020
C2F H113 C11 single 1.059 0.020
C2F C12 C13 double 1.390 0.020
C2F C17 C12 single 1.390 0.020
C2F C12 C single 1.500 0.020
C2F C13 C14 single 1.390 0.020
C2F H13 C13 single 1.083 0.020
C2F C14 C15 double 1.390 0.020
C2F H14 C14 single 1.083 0.020
C2F C15 C16 single 1.390 0.020
C2F C16 C17 double 1.390 0.020
C2F H16 C16 single 1.083 0.020
C2F H17 C17 single 1.083 0.020
C2F O C double 1.220 0.020
C2F C N single 1.330 0.020
C2F N CA single 1.450 0.020
C2F HN N single 1.010 0.020
C2F CB CA single 1.524 0.020
C2F CA CT single 1.500 0.020
C2F HA CA single 1.099 0.020
C2F CG CB single 1.524 0.020
C2F HB1 CB single 1.092 0.020
C2F HB2 CB single 1.092 0.020
C2F CD CG single 1.510 0.020
C2F HG1 CG single 1.092 0.020
C2F HG2 CG single 1.092 0.020
C2F OE1 CD deloc 1.250 0.020
C2F OE2 CD deloc 1.250 0.020
C2F O1 CT deloc 1.250 0.020
C2F CT O2 deloc 1.250 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
C2F O2 CT O1 123.000 3.000
C2F O2 CT CA 118.500 3.000
C2F O1 CT CA 118.500 3.000
C2F CT CA HA 108.810 3.000
C2F CT CA CB 109.470 3.000
C2F CT CA N 111.600 3.000
C2F HA CA CB 108.340 3.000
C2F HA CA N 108.550 3.000
C2F CB CA N 110.000 3.000
C2F CA CB HB1 109.470 3.000
C2F CA CB HB2 109.470 3.000
C2F CA CB CG 111.000 3.000
C2F HB1 CB HB2 107.900 3.000
C2F HB1 CB CG 109.470 3.000
C2F HB2 CB CG 109.470 3.000
C2F CB CG HG1 109.470 3.000
C2F CB CG HG2 109.470 3.000
C2F CB CG CD 109.470 3.000
C2F HG1 CG HG2 107.900 3.000
C2F HG1 CG CD 109.470 3.000
C2F HG2 CG CD 109.470 3.000
C2F CG CD OE2 118.500 3.000
C2F CG CD OE1 118.500 3.000
C2F OE2 CD OE1 123.000 3.000
C2F CA N HN 118.500 3.000
C2F CA N C 121.500 3.000
C2F HN N C 120.000 3.000
C2F N C O 123.000 3.000
C2F N C C12 120.000 3.000
C2F O C C12 120.500 3.000
C2F C C12 C17 120.000 3.000
C2F C C12 C13 120.000 3.000
C2F C17 C12 C13 120.000 3.000
C2F C12 C17 H17 120.000 3.000
C2F C12 C17 C16 120.000 3.000
C2F H17 C17 C16 120.000 3.000
C2F C17 C16 H16 120.000 3.000
C2F C17 C16 C15 120.000 3.000
C2F H16 C16 C15 120.000 3.000
C2F C16 C15 C14 120.000 3.000
C2F C16 C15 N10 120.000 3.000
C2F C14 C15 N10 120.000 3.000
C2F C15 C14 H14 120.000 3.000
C2F C15 C14 C13 120.000 3.000
C2F H14 C14 C13 120.000 3.000
C2F C14 C13 H13 120.000 3.000
C2F C14 C13 C12 120.000 3.000
C2F H13 C13 C12 120.000 3.000
C2F C15 N10 HN1 120.000 3.000
C2F C15 N10 C9 120.000 3.000
C2F HN1 N10 C9 118.500 3.000
C2F N10 C9 H91 109.470 3.000
C2F N10 C9 H92 109.470 3.000
C2F N10 C9 C6 110.000 3.000
C2F H91 C9 H92 107.900 3.000
C2F H91 C9 C6 109.470 3.000
C2F H92 C9 C6 109.470 3.000
C2F C9 C6 H6 108.340 3.000
C2F C9 C6 N5 105.000 3.000
C2F C9 C6 C7 109.470 3.000
C2F H6 C6 N5 109.470 3.000
C2F H6 C6 C7 108.340 3.000
C2F N5 C6 C7 105.000 3.000
C2F C6 N5 C11 120.000 3.000
C2F C6 N5 C4A 120.000 3.000
C2F C11 N5 C4A 120.000 3.000
C2F N5 C11 H113 109.470 3.000
C2F N5 C11 H112 109.470 3.000
C2F N5 C11 H111 109.470 3.000
C2F H113 C11 H112 109.470 3.000
C2F H113 C11 H111 109.470 3.000
C2F H112 C11 H111 109.470 3.000
C2F C6 C7 H71 109.470 3.000
C2F C6 C7 H72 109.470 3.000
C2F C6 C7 N8 110.000 3.000
C2F H71 C7 H72 107.900 3.000
C2F H71 C7 N8 109.470 3.000
C2F H72 C7 N8 109.470 3.000
C2F C7 N8 HN8 118.500 3.000
C2F C7 N8 C8A 120.000 3.000
C2F HN8 N8 C8A 120.000 3.000
C2F N8 C8A N1 120.000 3.000
C2F N8 C8A C4A 120.000 3.000
C2F N1 C8A C4A 120.000 3.000
C2F C8A N1 C2 120.000 3.000
C2F C8A C4A C4 120.000 3.000
C2F C8A C4A N5 120.000 3.000
C2F C4 C4A N5 120.000 3.000
C2F C4A C4 O4 120.000 3.000
C2F C4A C4 N3 120.000 3.000
C2F O4 C4 N3 120.000 3.000
C2F C4 N3 HN3 120.000 3.000
C2F C4 N3 C2 120.000 3.000
C2F HN3 N3 C2 120.000 3.000
C2F N3 C2 NA2 120.000 3.000
C2F N3 C2 N1 120.000 3.000
C2F NA2 C2 N1 120.000 3.000
C2F C2 NA2 HN22 120.000 3.000
C2F C2 NA2 HN21 120.000 3.000
C2F HN22 NA2 HN21 120.000 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
C2F var_1 O2 CT CA N -30.085 20.000 3
C2F var_2 CT CA CB CG 179.968 20.000 3
C2F var_3 CA CB CG CD 179.990 20.000 3
C2F var_4 CB CG CD OE1 -0.030 20.000 3
C2F var_5 CT CA N C -89.908 20.000 3
C2F CONST_1 CA N C C12 180.000 0.000 0
C2F var_6 N C C12 C17 -0.032 20.000 1
C2F CONST_2 C C12 C13 C14 180.000 0.000 0
C2F CONST_3 C C12 C17 C16 180.000 0.000 0
C2F CONST_4 C12 C17 C16 C15 0.000 0.000 0
C2F CONST_5 C17 C16 C15 N10 180.000 0.000 0
C2F CONST_6 C16 C15 C14 C13 0.000 0.000 0
C2F CONST_7 C15 C14 C13 C12 0.000 0.000 0
C2F var_7 C16 C15 N10 C9 -0.268 20.000 1
C2F var_8 C15 N10 C9 C6 179.984 20.000 3
C2F var_9 N10 C9 C6 C7 -178.609 20.000 3
C2F var_10 C9 C6 N5 C11 90.000 20.000 3
C2F var_11 C6 N5 C11 H111 -114.739 20.000 1
C2F var_12 C9 C6 C7 N8 60.000 20.000 3
C2F var_13 C6 C7 N8 C8A 60.000 20.000 3
C2F var_14 C7 N8 C8A C4A -30.000 20.000 1
C2F CONST_8 N8 C8A N1 C2 180.000 0.000 0
C2F CONST_9 C8A N1 C2 N3 0.000 0.000 0
C2F CONST_10 N8 C8A C4A C4 180.000 0.000 0
C2F var_15 C8A C4A N5 C6 -30.000 20.000 1
C2F CONST_11 C8A C4A C4 N3 0.000 0.000 0
C2F CONST_12 C4A C4 N3 C2 0.000 0.000 0
C2F CONST_13 C4 N3 C2 NA2 180.000 0.000 0
C2F CONST_14 N3 C2 NA2 HN21 179.995 0.000 0
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
C2F chir_01 C6 N5 C7 C9 positiv
C2F chir_02 CA N CB CT negativ
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
C2F plan-1 N1 0.020
C2F plan-1 C2 0.020
C2F plan-1 C8A 0.020
C2F plan-1 N3 0.020
C2F plan-1 C4 0.020
C2F plan-1 C4A 0.020
C2F plan-1 NA2 0.020
C2F plan-1 HN3 0.020
C2F plan-1 O4 0.020
C2F plan-1 N5 0.020
C2F plan-1 N8 0.020
C2F plan-1 HN22 0.020
C2F plan-1 HN21 0.020
C2F plan-1 HN8 0.020
C2F plan-2 NA2 0.020
C2F plan-2 C2 0.020
C2F plan-2 HN21 0.020
C2F plan-2 HN22 0.020
C2F plan-3 N5 0.020
C2F plan-3 C4A 0.020
C2F plan-3 C6 0.020
C2F plan-3 C11 0.020
C2F plan-4 N8 0.020
C2F plan-4 C7 0.020
C2F plan-4 C8A 0.020
C2F plan-4 HN8 0.020
C2F plan-5 N10 0.020
C2F plan-5 C9 0.020
C2F plan-5 C15 0.020
C2F plan-5 HN1 0.020
C2F plan-6 C12 0.020
C2F plan-6 C13 0.020
C2F plan-6 C17 0.020
C2F plan-6 C 0.020
C2F plan-6 C14 0.020
C2F plan-6 C15 0.020
C2F plan-6 C16 0.020
C2F plan-6 H13 0.020
C2F plan-6 H14 0.020
C2F plan-6 N10 0.020
C2F plan-6 H16 0.020
C2F plan-6 H17 0.020
C2F plan-6 HN1 0.020
C2F plan-7 C 0.020
C2F plan-7 C12 0.020
C2F plan-7 O 0.020
C2F plan-7 N 0.020
C2F plan-7 HN 0.020
C2F plan-8 N 0.020
C2F plan-8 C 0.020
C2F plan-8 CA 0.020
C2F plan-8 HN 0.020
C2F plan-9 CD 0.020
C2F plan-9 CG 0.020
C2F plan-9 OE1 0.020
C2F plan-9 OE2 0.020
C2F plan-10 CT 0.020
C2F plan-10 CA 0.020
C2F plan-10 O1 0.020
C2F plan-10 O2 0.020
# ------------------------------------------------------
|
