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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
DFO DFO '2,2-DIFLUORO-3-HYDROSTATINE ' non-polymer 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFO
#
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
DFO OXT O OC -0.500 0.000 0.000 0.000
DFO C C C 0.000 -0.678 0.633 0.840
DFO O O OC -0.500 -0.346 1.796 1.161
DFO CM C CT 0.000 -1.894 -0.002 1.463
DFO F1 F F 0.000 -2.076 0.506 2.752
DFO F2 F F 0.000 -1.712 -1.388 1.529
DFO CH C CT 0.000 -3.126 0.310 0.612
DFO OH1 O OH1 0.000 -2.940 -0.209 -0.706
DFO HH1 H H 0.000 -2.814 -1.166 -0.660
DFO OH2 O OH1 0.000 -3.311 1.725 0.544
DFO HH2 H H 0.000 -3.438 2.076 1.437
DFO CA C CH1 0.000 -4.359 -0.335 1.244
DFO HA H H 0.000 -4.217 -1.424 1.296
DFO N N NH2 0.000 -4.551 0.199 2.599
DFO H2 H H 0.000 -3.860 0.817 3.007
DFO H H H 0.000 -5.375 -0.047 3.134
DFO CB C CH2 0.000 -5.591 -0.023 0.394
DFO HB2 H H 0.000 -5.447 -0.418 -0.613
DFO HB3 H H 0.000 -5.732 1.059 0.343
DFO CG C CH1 0.000 -6.826 -0.669 1.026
DFO HG H H 0.000 -6.970 -0.270 2.040
DFO CD2 C CH3 0.000 -6.627 -2.184 1.098
DFO HD23 H H 0.000 -5.773 -2.401 1.686
DFO HD22 H H 0.000 -7.481 -2.633 1.536
DFO HD21 H H 0.000 -6.489 -2.570 0.121
DFO CD1 C CH3 0.000 -8.058 -0.356 0.176
DFO HD13 H H 0.000 -8.196 0.693 0.126
DFO HD12 H H 0.000 -7.921 -0.740 -0.802
DFO HD11 H H 0.000 -8.913 -0.803 0.613
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
DFO OXT n/a C START
DFO C OXT CM .
DFO O C . .
DFO CM C CH .
DFO F1 CM . .
DFO F2 CM . .
DFO CH CM CA .
DFO OH1 CH HH1 .
DFO HH1 OH1 . .
DFO OH2 CH HH2 .
DFO HH2 OH2 . .
DFO CA CH CB .
DFO HA CA . .
DFO N CA H .
DFO H2 N . .
DFO H N . .
DFO CB CA CG .
DFO HB2 CB . .
DFO HB3 CB . .
DFO CG CB CD1 .
DFO HG CG . .
DFO CD2 CG HD21 .
DFO HD23 CD2 . .
DFO HD22 CD2 . .
DFO HD21 CD2 . .
DFO CD1 CG HD11 .
DFO HD13 CD1 . .
DFO HD12 CD1 . .
DFO 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
DFO N CA single 1.450 0.020
DFO H N single 1.010 0.020
DFO H2 N single 1.010 0.020
DFO CB CA single 1.524 0.020
DFO CA CH single 1.524 0.020
DFO HA CA single 1.099 0.020
DFO CG CB single 1.524 0.020
DFO HB2 CB single 1.092 0.020
DFO HB3 CB single 1.092 0.020
DFO CD1 CG single 1.524 0.020
DFO CD2 CG single 1.524 0.020
DFO HG CG single 1.099 0.020
DFO HD11 CD1 single 1.059 0.020
DFO HD12 CD1 single 1.059 0.020
DFO HD13 CD1 single 1.059 0.020
DFO HD21 CD2 single 1.059 0.020
DFO HD22 CD2 single 1.059 0.020
DFO HD23 CD2 single 1.059 0.020
DFO OH1 CH single 1.432 0.020
DFO OH2 CH single 1.432 0.020
DFO CH CM single 1.524 0.020
DFO HH1 OH1 single 0.967 0.020
DFO HH2 OH2 single 0.967 0.020
DFO F1 CM single 1.320 0.020
DFO F2 CM single 1.320 0.020
DFO CM C single 1.507 0.020
DFO O C deloc 1.250 0.020
DFO 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
DFO OXT C O 123.000 3.000
DFO OXT C CM 118.500 3.000
DFO O C CM 118.500 3.000
DFO C CM F1 109.470 3.000
DFO C CM F2 109.470 3.000
DFO C CM CH 111.000 3.000
DFO F1 CM F2 109.470 3.000
DFO F1 CM CH 109.470 3.000
DFO F2 CM CH 109.470 3.000
DFO CM CH OH1 109.470 3.000
DFO CM CH OH2 109.470 3.000
DFO CM CH CA 111.000 3.000
DFO OH1 CH OH2 109.470 3.000
DFO OH1 CH CA 109.470 3.000
DFO OH2 CH CA 109.470 3.000
DFO CH OH1 HH1 109.470 3.000
DFO CH OH2 HH2 109.470 3.000
DFO CH CA HA 108.340 3.000
DFO CH CA N 109.500 3.000
DFO CH CA CB 111.000 3.000
DFO HA CA N 109.470 3.000
DFO HA CA CB 108.340 3.000
DFO N CA CB 109.470 3.000
DFO CA N H2 120.000 3.000
DFO CA N H 120.000 3.000
DFO H2 N H 120.000 3.000
DFO CA CB HB2 109.470 3.000
DFO CA CB HB3 109.470 3.000
DFO CA CB CG 111.000 3.000
DFO HB2 CB HB3 107.900 3.000
DFO HB2 CB CG 109.470 3.000
DFO HB3 CB CG 109.470 3.000
DFO CB CG HG 108.340 3.000
DFO CB CG CD2 111.000 3.000
DFO CB CG CD1 111.000 3.000
DFO HG CG CD2 108.340 3.000
DFO HG CG CD1 108.340 3.000
DFO CD2 CG CD1 111.000 3.000
DFO CG CD2 HD23 109.470 3.000
DFO CG CD2 HD22 109.470 3.000
DFO CG CD2 HD21 109.470 3.000
DFO HD23 CD2 HD22 109.470 3.000
DFO HD23 CD2 HD21 109.470 3.000
DFO HD22 CD2 HD21 109.470 3.000
DFO CG CD1 HD13 109.470 3.000
DFO CG CD1 HD12 109.470 3.000
DFO CG CD1 HD11 109.470 3.000
DFO HD13 CD1 HD12 109.470 3.000
DFO HD13 CD1 HD11 109.470 3.000
DFO 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
DFO var_1 OXT C CM CH -89.937 20.000 1
DFO var_2 C CM CH CA 179.989 20.000 1
DFO var_3 CM CH OH1 HH1 59.980 20.000 1
DFO var_4 CM CH OH2 HH2 -60.000 20.000 1
DFO var_5 CM CH CA CB 179.979 20.000 1
DFO var_6 CH CA N H 173.825 20.000 1
DFO var_7 CH CA CB CG 179.944 20.000 3
DFO var_8 CA CB CG CD1 179.966 20.000 3
DFO var_9 CB CG CD2 HD21 -60.076 20.000 3
DFO var_10 CB CG CD1 HD11 -179.979 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
DFO chir_01 CA N CB CH negativ
DFO chir_02 CG CB CD1 CD2 negativ
DFO chir_03 CH CA OH1 OH2 negativ
DFO 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
DFO plan-1 N 0.020
DFO plan-1 CA 0.020
DFO plan-1 H 0.020
DFO plan-1 H2 0.020
DFO plan-2 C 0.020
DFO plan-2 CM 0.020
DFO plan-2 O 0.020
DFO plan-2 OXT 0.020
# ------------------------------------------------------
|
