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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
DFI DFI '2,2-DIFLUOROSTATINE ' non-polymer 28 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFI
#
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
DFI OXT O OC -0.500 0.000 0.000 0.000
DFI C C C 0.000 -0.985 0.721 -0.273
DFI O O OC -0.500 -1.034 1.321 -1.370
DFI CM C CT 0.000 -2.111 0.867 0.717
DFI F1 F F 0.000 -2.700 2.127 0.571
DFI F2 F F 0.000 -1.609 0.735 2.016
DFI CH C CH1 0.000 -3.158 -0.218 0.464
DFI HC H H 0.000 -2.696 -1.208 0.579
DFI OH O OH1 0.000 -3.672 -0.083 -0.864
DFI HH H H 0.000 -4.078 0.788 -0.965
DFI CA C CH1 0.000 -4.300 -0.070 1.469
DFI HA H H 0.000 -3.906 -0.173 2.489
DFI N N NH2 0.000 -4.920 1.254 1.314
DFI H2 H H 0.000 -4.515 1.938 0.685
DFI H H H 0.000 -5.755 1.492 1.836
DFI CB C CH2 0.000 -5.348 -1.154 1.214
DFI HB2 H H 0.000 -4.887 -2.138 1.326
DFI HB3 H H 0.000 -5.739 -1.050 0.200
DFI CG C CH1 0.000 -6.491 -1.006 2.220
DFI HG H H 0.000 -6.955 -0.016 2.106
DFI CD2 C CH3 0.000 -5.943 -1.150 3.641
DFI HD23 H H 0.000 -5.217 -0.399 3.818
DFI HD22 H H 0.000 -6.734 -1.048 4.338
DFI HD21 H H 0.000 -5.496 -2.104 3.753
DFI CD1 C CH3 0.000 -7.539 -2.092 1.966
DFI HD13 H H 0.000 -7.920 -1.992 0.982
DFI HD12 H H 0.000 -7.094 -3.047 2.076
DFI HD11 H H 0.000 -8.331 -1.990 2.662
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
DFI OXT n/a C START
DFI C OXT CM .
DFI O C . .
DFI CM C CH .
DFI F1 CM . .
DFI F2 CM . .
DFI CH CM CA .
DFI HC CH . .
DFI OH CH HH .
DFI HH OH . .
DFI CA CH CB .
DFI HA CA . .
DFI N CA H .
DFI H2 N . .
DFI H N . .
DFI CB CA CG .
DFI HB2 CB . .
DFI HB3 CB . .
DFI CG CB CD1 .
DFI HG CG . .
DFI CD2 CG HD21 .
DFI HD23 CD2 . .
DFI HD22 CD2 . .
DFI HD21 CD2 . .
DFI CD1 CG HD11 .
DFI HD13 CD1 . .
DFI HD12 CD1 . .
DFI HD11 CD1 . END
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
DFI N CA single 1.450 0.020
DFI H N single 1.010 0.020
DFI H2 N single 1.010 0.020
DFI CB CA single 1.524 0.020
DFI CA CH single 1.524 0.020
DFI HA CA single 1.099 0.020
DFI CG CB single 1.524 0.020
DFI HB2 CB single 1.092 0.020
DFI HB3 CB single 1.092 0.020
DFI CD1 CG single 1.524 0.020
DFI CD2 CG single 1.524 0.020
DFI HG CG single 1.099 0.020
DFI HD11 CD1 single 1.059 0.020
DFI HD12 CD1 single 1.059 0.020
DFI HD13 CD1 single 1.059 0.020
DFI HD21 CD2 single 1.059 0.020
DFI HD22 CD2 single 1.059 0.020
DFI HD23 CD2 single 1.059 0.020
DFI OH CH single 1.432 0.020
DFI CH CM single 1.524 0.020
DFI HC CH single 1.099 0.020
DFI HH OH single 0.967 0.020
DFI F1 CM single 1.320 0.020
DFI F2 CM single 1.320 0.020
DFI CM C single 1.507 0.020
DFI O C deloc 1.250 0.020
DFI C OXT 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
DFI OXT C O 123.000 3.000
DFI OXT C CM 118.500 3.000
DFI O C CM 118.500 3.000
DFI C CM F1 109.470 3.000
DFI C CM F2 109.470 3.000
DFI C CM CH 109.470 3.000
DFI F1 CM F2 109.470 3.000
DFI F1 CM CH 109.470 3.000
DFI F2 CM CH 109.470 3.000
DFI CM CH HC 108.340 3.000
DFI CM CH OH 109.470 3.000
DFI CM CH CA 111.000 3.000
DFI HC CH OH 109.470 3.000
DFI HC CH CA 108.340 3.000
DFI OH CH CA 109.470 3.000
DFI CH OH HH 109.470 3.000
DFI CH CA HA 108.340 3.000
DFI CH CA N 109.470 3.000
DFI CH CA CB 111.000 3.000
DFI HA CA N 109.470 3.000
DFI HA CA CB 108.340 3.000
DFI N CA CB 109.470 3.000
DFI CA N H2 120.000 3.000
DFI CA N H 120.000 3.000
DFI H2 N H 120.000 3.000
DFI CA CB HB2 109.470 3.000
DFI CA CB HB3 109.470 3.000
DFI CA CB CG 111.000 3.000
DFI HB2 CB HB3 107.900 3.000
DFI HB2 CB CG 109.470 3.000
DFI HB3 CB CG 109.470 3.000
DFI CB CG HG 108.340 3.000
DFI CB CG CD2 111.000 3.000
DFI CB CG CD1 111.000 3.000
DFI HG CG CD2 108.340 3.000
DFI HG CG CD1 108.340 3.000
DFI CD2 CG CD1 111.000 3.000
DFI CG CD2 HD23 109.470 3.000
DFI CG CD2 HD22 109.470 3.000
DFI CG CD2 HD21 109.470 3.000
DFI HD23 CD2 HD22 109.470 3.000
DFI HD23 CD2 HD21 109.470 3.000
DFI HD22 CD2 HD21 109.470 3.000
DFI CG CD1 HD13 109.470 3.000
DFI CG CD1 HD12 109.470 3.000
DFI CG CD1 HD11 109.470 3.000
DFI HD13 CD1 HD12 109.470 3.000
DFI HD13 CD1 HD11 109.470 3.000
DFI HD12 CD1 HD11 109.470 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
DFI var_1 OXT C CM CH -89.937 20.000 1
DFI var_2 C CM CH CA 179.996 20.000 1
DFI var_3 CM CH OH HH -59.993 20.000 1
DFI var_4 CM CH CA CB 179.943 20.000 3
DFI var_5 CH CA N H 173.814 20.000 1
DFI var_6 CH CA CB CG 179.971 20.000 3
DFI var_7 CA CB CG CD1 -179.971 20.000 3
DFI var_8 CB CG CD2 HD21 -60.029 20.000 3
DFI var_9 CB CG CD1 HD11 -179.974 20.000 3
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
DFI chir_01 CA N CB CH negativ
DFI chir_02 CG CB CD1 CD2 negativ
DFI chir_03 CH CA OH CM negativ
DFI chir_04 CM CH F1 F2 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
DFI plan-1 N 0.020
DFI plan-1 CA 0.020
DFI plan-1 H 0.020
DFI plan-1 H2 0.020
DFI plan-2 C 0.020
DFI plan-2 CM 0.020
DFI plan-2 O 0.020
DFI plan-2 OXT 0.020
# ------------------------------------------------------
|
