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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
9NF 9NF 'DANSYL-L-PHENYLALANINE ' non-polymer 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9NF
#
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
9NF O3 O OS 0.000 0.000 0.000 0.000
9NF S1 S ST 0.000 -1.188 -0.178 -0.760
9NF O2 O OS 0.000 -1.264 -1.030 -1.894
9NF N N NH1 0.000 -1.644 1.329 -1.274
9NF H H H 0.000 -1.921 1.472 -2.235
9NF CA C CH1 0.000 -1.646 2.454 -0.336
9NF HA H H 0.000 -1.210 2.134 0.620
9NF CB C CH2 0.000 -0.818 3.603 -0.915
9NF HB1C H H 0.000 -0.894 4.472 -0.258
9NF HB2C H H 0.000 -1.198 3.863 -1.905
9NF CG C CR6 0.000 0.624 3.178 -1.024
9NF CD2 C CR16 0.000 1.491 3.397 0.030
9NF HD2 H H 0.000 1.134 3.875 0.934
9NF CE2 C CR16 0.000 2.813 3.008 -0.070
9NF HE2 H H 0.000 3.492 3.179 0.756
9NF CZ C CR16 0.000 3.269 2.398 -1.224
9NF HZ H H 0.000 4.304 2.090 -1.302
9NF CE1 C CR16 0.000 2.403 2.183 -2.280
9NF HE1 H H 0.000 2.761 1.708 -3.185
9NF CD1 C CR16 0.000 1.080 2.572 -2.180
9NF HD1 H H 0.000 0.402 2.404 -3.007
9NF C C C 0.000 -3.062 2.918 -0.112
9NF OXT O OC -0.500 -3.292 3.876 0.660
9NF O O OC -0.500 -4.008 2.347 -0.698
9NF C1 C CR6 0.000 -2.420 -0.739 0.368
9NF C6 C CR66 0.000 -3.741 -0.936 -0.070
9NF C7 C CR16 0.000 -4.109 -0.694 -1.405
9NF H7 H H 0.000 -3.370 -0.349 -2.117
9NF C8 C CR16 0.000 -5.396 -0.893 -1.801
9NF H8 H H 0.000 -5.670 -0.704 -2.832
9NF C9 C CR16 0.000 -6.364 -1.336 -0.906
9NF H9 H H 0.000 -7.382 -1.477 -1.245
9NF C10 C CR6 0.000 -6.041 -1.598 0.409
9NF N1 N NT 0.000 -7.017 -2.042 1.298
9NF C12 C CH3 0.000 -7.521 -3.367 0.908
9NF H123 H H 0.000 -8.260 -3.681 1.598
9NF H122 H H 0.000 -7.943 -3.312 -0.062
9NF H121 H H 0.000 -6.721 -4.062 0.906
9NF C11 C CH3 0.000 -8.116 -1.072 1.402
9NF H113 H H 0.000 -8.843 -1.433 2.081
9NF H112 H H 0.000 -7.737 -0.146 1.749
9NF H111 H H 0.000 -8.559 -0.937 0.449
9NF C5 C CR66 0.000 -4.716 -1.393 0.850
9NF C4 C CR16 0.000 -4.348 -1.629 2.184
9NF H4 H H 0.000 -5.085 -1.974 2.899
9NF C3 C CR16 0.000 -3.060 -1.422 2.575
9NF H3 H H 0.000 -2.779 -1.604 3.604
9NF C2 C CR16 0.000 -2.099 -0.978 1.669
9NF H2 H H 0.000 -1.082 -0.821 2.005
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
9NF O3 n/a S1 START
9NF S1 O3 C1 .
9NF O2 S1 . .
9NF N S1 CA .
9NF H N . .
9NF CA N C .
9NF HA CA . .
9NF CB CA CG .
9NF HB1C CB . .
9NF HB2C CB . .
9NF CG CB CD2 .
9NF CD2 CG CE2 .
9NF HD2 CD2 . .
9NF CE2 CD2 CZ .
9NF HE2 CE2 . .
9NF CZ CE2 CE1 .
9NF HZ CZ . .
9NF CE1 CZ CD1 .
9NF HE1 CE1 . .
9NF CD1 CE1 HD1 .
9NF HD1 CD1 . .
9NF C CA O .
9NF OXT C . .
9NF O C . .
9NF C1 S1 C6 .
9NF C6 C1 C7 .
9NF C7 C6 C8 .
9NF H7 C7 . .
9NF C8 C7 C9 .
9NF H8 C8 . .
9NF C9 C8 C10 .
9NF H9 C9 . .
9NF C10 C9 C5 .
9NF N1 C10 C11 .
9NF C12 N1 H121 .
9NF H123 C12 . .
9NF H122 C12 . .
9NF H121 C12 . .
9NF C11 N1 H111 .
9NF H113 C11 . .
9NF H112 C11 . .
9NF H111 C11 . .
9NF C5 C10 C4 .
9NF C4 C5 C3 .
9NF H4 C4 . .
9NF C3 C4 C2 .
9NF H3 C3 . .
9NF C2 C3 H2 .
9NF H2 C2 . END
9NF CG CD1 . ADD
9NF C1 C2 . ADD
9NF C5 C6 . 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
9NF CA N single 1.450 0.020
9NF N S1 single 1.600 0.020
9NF C CA single 1.500 0.020
9NF OXT C deloc 1.250 0.020
9NF O C deloc 1.250 0.020
9NF CB CA single 1.524 0.020
9NF CG CB single 1.511 0.020
9NF CG CD1 single 1.390 0.020
9NF CD2 CG double 1.390 0.020
9NF CD1 CE1 double 1.390 0.020
9NF CE2 CD2 single 1.390 0.020
9NF CE1 CZ single 1.390 0.020
9NF CZ CE2 double 1.390 0.020
9NF O2 S1 double 1.436 0.020
9NF S1 O3 double 1.436 0.020
9NF C1 S1 single 1.595 0.020
9NF N1 C10 single 1.405 0.020
9NF C11 N1 single 1.469 0.020
9NF C12 N1 single 1.469 0.020
9NF C1 C2 single 1.390 0.020
9NF C6 C1 double 1.490 0.020
9NF C2 C3 double 1.390 0.020
9NF C3 C4 single 1.390 0.020
9NF C4 C5 double 1.390 0.020
9NF C5 C6 single 1.490 0.020
9NF C5 C10 single 1.490 0.020
9NF C7 C6 single 1.390 0.020
9NF C8 C7 double 1.390 0.020
9NF C9 C8 single 1.390 0.020
9NF C10 C9 double 1.390 0.020
9NF H N single 1.010 0.020
9NF HA CA single 1.099 0.020
9NF HB1C CB single 1.092 0.020
9NF HB2C CB single 1.092 0.020
9NF HD1 CD1 single 1.083 0.020
9NF HD2 CD2 single 1.083 0.020
9NF HE1 CE1 single 1.083 0.020
9NF HE2 CE2 single 1.083 0.020
9NF HZ CZ single 1.083 0.020
9NF H111 C11 single 1.059 0.020
9NF H112 C11 single 1.059 0.020
9NF H113 C11 single 1.059 0.020
9NF H121 C12 single 1.059 0.020
9NF H122 C12 single 1.059 0.020
9NF H123 C12 single 1.059 0.020
9NF H2 C2 single 1.083 0.020
9NF H3 C3 single 1.083 0.020
9NF H4 C4 single 1.083 0.020
9NF H7 C7 single 1.083 0.020
9NF H8 C8 single 1.083 0.020
9NF H9 C9 single 1.083 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
9NF O3 S1 O2 109.500 3.000
9NF O3 S1 N 109.500 3.000
9NF O3 S1 C1 109.500 3.000
9NF O2 S1 N 109.500 3.000
9NF O2 S1 C1 109.500 3.000
9NF N S1 C1 109.500 3.000
9NF S1 N H 120.000 3.000
9NF S1 N CA 120.000 3.000
9NF H N CA 118.500 3.000
9NF N CA HA 108.550 3.000
9NF N CA CB 110.000 3.000
9NF N CA C 111.600 3.000
9NF HA CA CB 108.340 3.000
9NF HA CA C 108.810 3.000
9NF CB CA C 109.470 3.000
9NF CA CB HB1C 109.470 3.000
9NF CA CB HB2C 109.470 3.000
9NF CA CB CG 109.470 3.000
9NF HB1C CB HB2C 107.900 3.000
9NF HB1C CB CG 109.470 3.000
9NF HB2C CB CG 109.470 3.000
9NF CB CG CD2 120.000 3.000
9NF CB CG CD1 120.000 3.000
9NF CD2 CG CD1 120.000 3.000
9NF CG CD2 HD2 120.000 3.000
9NF CG CD2 CE2 120.000 3.000
9NF HD2 CD2 CE2 120.000 3.000
9NF CD2 CE2 HE2 120.000 3.000
9NF CD2 CE2 CZ 120.000 3.000
9NF HE2 CE2 CZ 120.000 3.000
9NF CE2 CZ HZ 120.000 3.000
9NF CE2 CZ CE1 120.000 3.000
9NF HZ CZ CE1 120.000 3.000
9NF CZ CE1 HE1 120.000 3.000
9NF CZ CE1 CD1 120.000 3.000
9NF HE1 CE1 CD1 120.000 3.000
9NF CE1 CD1 HD1 120.000 3.000
9NF CE1 CD1 CG 120.000 3.000
9NF HD1 CD1 CG 120.000 3.000
9NF CA C OXT 118.500 3.000
9NF CA C O 118.500 3.000
9NF OXT C O 123.000 3.000
9NF S1 C1 C6 120.000 3.000
9NF S1 C1 C2 120.000 3.000
9NF C6 C1 C2 120.000 3.000
9NF C1 C6 C7 120.000 3.000
9NF C1 C6 C5 120.000 3.000
9NF C7 C6 C5 120.000 3.000
9NF C6 C7 H7 120.000 3.000
9NF C6 C7 C8 120.000 3.000
9NF H7 C7 C8 120.000 3.000
9NF C7 C8 H8 120.000 3.000
9NF C7 C8 C9 120.000 3.000
9NF H8 C8 C9 120.000 3.000
9NF C8 C9 H9 120.000 3.000
9NF C8 C9 C10 120.000 3.000
9NF H9 C9 C10 120.000 3.000
9NF C9 C10 N1 120.000 3.000
9NF C9 C10 C5 120.000 3.000
9NF N1 C10 C5 120.000 3.000
9NF C10 N1 C12 109.500 3.000
9NF C10 N1 C11 109.500 3.000
9NF C12 N1 C11 109.470 3.000
9NF N1 C12 H123 109.470 3.000
9NF N1 C12 H122 109.470 3.000
9NF N1 C12 H121 109.470 3.000
9NF H123 C12 H122 109.470 3.000
9NF H123 C12 H121 109.470 3.000
9NF H122 C12 H121 109.470 3.000
9NF N1 C11 H113 109.470 3.000
9NF N1 C11 H112 109.470 3.000
9NF N1 C11 H111 109.470 3.000
9NF H113 C11 H112 109.470 3.000
9NF H113 C11 H111 109.470 3.000
9NF H112 C11 H111 109.470 3.000
9NF C10 C5 C4 120.000 3.000
9NF C10 C5 C6 120.000 3.000
9NF C4 C5 C6 120.000 3.000
9NF C5 C4 H4 120.000 3.000
9NF C5 C4 C3 120.000 3.000
9NF H4 C4 C3 120.000 3.000
9NF C4 C3 H3 120.000 3.000
9NF C4 C3 C2 120.000 3.000
9NF H3 C3 C2 120.000 3.000
9NF C3 C2 H2 120.000 3.000
9NF C3 C2 C1 120.000 3.000
9NF H2 C2 C1 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
9NF var_1 O3 S1 N CA -45.845 20.000 1
9NF var_2 S1 N CA C -113.548 20.000 3
9NF var_3 N CA CB CG -64.983 20.000 3
9NF var_4 CA CB CG CD2 -90.271 20.000 2
9NF CONST_1 CB CG CD1 CE1 180.000 0.000 0
9NF CONST_2 CB CG CD2 CE2 180.000 0.000 0
9NF CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
9NF CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
9NF CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
9NF CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
9NF var_5 N CA C O -0.070 20.000 3
9NF var_6 O3 S1 C1 C6 176.417 20.000 1
9NF CONST_7 S1 C1 C2 C3 180.000 0.000 0
9NF CONST_8 S1 C1 C6 C7 0.000 0.000 0
9NF CONST_9 C1 C6 C7 C8 180.000 0.000 0
9NF CONST_10 C6 C7 C8 C9 0.000 0.000 0
9NF CONST_11 C7 C8 C9 C10 0.000 0.000 0
9NF CONST_12 C8 C9 C10 C5 0.000 0.000 0
9NF var_7 C9 C10 N1 C11 -59.106 20.000 1
9NF var_8 C10 N1 C12 H121 60.023 20.000 1
9NF var_9 C10 N1 C11 H111 59.963 20.000 1
9NF CONST_13 C9 C10 C5 C4 180.000 0.000 0
9NF CONST_14 C10 C5 C6 C1 180.000 0.000 0
9NF CONST_15 C10 C5 C4 C3 180.000 0.000 0
9NF CONST_16 C5 C4 C3 C2 0.000 0.000 0
9NF CONST_17 C4 C3 C2 C1 0.000 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
9NF chir_01 CA N C CB positiv
9NF chir_02 S1 N O2 O3 negativ
9NF chir_03 N1 C10 C11 C12 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
9NF plan-1 N 0.020
9NF plan-1 CA 0.020
9NF plan-1 S1 0.020
9NF plan-1 H 0.020
9NF plan-2 C 0.020
9NF plan-2 CA 0.020
9NF plan-2 O 0.020
9NF plan-2 OXT 0.020
9NF plan-3 CG 0.020
9NF plan-3 CB 0.020
9NF plan-3 CD1 0.020
9NF plan-3 CD2 0.020
9NF plan-3 CE1 0.020
9NF plan-3 CE2 0.020
9NF plan-3 CZ 0.020
9NF plan-3 HD1 0.020
9NF plan-3 HD2 0.020
9NF plan-3 HE1 0.020
9NF plan-3 HE2 0.020
9NF plan-3 HZ 0.020
9NF plan-4 C1 0.020
9NF plan-4 S1 0.020
9NF plan-4 C2 0.020
9NF plan-4 C6 0.020
9NF plan-4 C3 0.020
9NF plan-4 C4 0.020
9NF plan-4 H2 0.020
9NF plan-4 H3 0.020
9NF plan-4 C5 0.020
9NF plan-4 H4 0.020
9NF plan-4 C10 0.020
9NF plan-4 C7 0.020
9NF plan-4 C8 0.020
9NF plan-4 C9 0.020
9NF plan-4 H7 0.020
9NF plan-4 H8 0.020
9NF plan-4 H9 0.020
9NF plan-4 N1 0.020
# ------------------------------------------------------
|
