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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
RWF RWF 'R-WARFARIN ' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RWF
#
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
RWF O3 O O 0.000 0.000 0.000 0.000
RWF C4 C C 0.000 -0.214 0.994 -0.650
RWF C5 C CH3 0.000 0.770 2.134 -0.628
RWF H5C3 H H 0.000 1.131 2.310 -1.609
RWF H5C2 H H 0.000 0.292 3.008 -0.268
RWF H5C1 H H 0.000 1.582 1.890 0.007
RWF C3 C CH2 0.000 -1.465 1.093 -1.485
RWF H3C1 H H 0.000 -1.192 1.229 -2.533
RWF H3C2 H H 0.000 -2.057 1.947 -1.150
RWF C2 C CH1 0.000 -2.284 -0.189 -1.331
RWF H2 H H 0.000 -1.654 -1.057 -1.570
RWF C6 C CR6 0.000 -3.460 -0.150 -2.271
RWF C12 C CR16 0.000 -3.938 1.062 -2.730
RWF H12 H H 0.000 -3.470 1.985 -2.410
RWF C10 C CR16 0.000 -5.014 1.098 -3.596
RWF H10 H H 0.000 -5.384 2.048 -3.962
RWF C9 C CR16 0.000 -5.619 -0.078 -3.996
RWF H9 H H 0.000 -6.465 -0.050 -4.672
RWF C8 C CR16 0.000 -5.145 -1.291 -3.534
RWF H8 H H 0.000 -5.619 -2.213 -3.847
RWF C7 C CR16 0.000 -4.066 -1.327 -2.671
RWF H7 H H 0.000 -3.694 -2.277 -2.308
RWF C13 C CR6 0.000 -2.779 -0.303 0.087
RWF C14 C CR6 0.000 -3.465 0.731 0.660
RWF O4 O OH1 0.000 -3.714 1.869 -0.029
RWF H4 H H 0.000 -4.207 2.482 0.532
RWF C1 C CR66 0.000 -3.926 0.571 2.047
RWF C19 C CR66 0.000 -3.645 -0.627 2.721
RWF O1 O O2 -0.500 -2.933 -1.597 2.006
RWF C11 C CR6 0.000 -2.540 -1.472 0.825
RWF O2 O O -0.500 -1.910 -2.411 0.290
RWF C18 C CR16 0.000 -4.076 -0.790 4.032
RWF H18 H H 0.000 -3.863 -1.711 4.561
RWF C17 C CR16 0.000 -4.773 0.220 4.658
RWF H17 H H 0.000 -5.107 0.088 5.680
RWF C16 C CR16 0.000 -5.053 1.404 3.992
RWF H16 H H 0.000 -5.602 2.190 4.496
RWF C15 C CR16 0.000 -4.635 1.586 2.693
RWF H15 H H 0.000 -4.854 2.512 2.175
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
RWF O3 n/a C4 START
RWF C4 O3 C3 .
RWF C5 C4 H5C1 .
RWF H5C3 C5 . .
RWF H5C2 C5 . .
RWF H5C1 C5 . .
RWF C3 C4 C2 .
RWF H3C1 C3 . .
RWF H3C2 C3 . .
RWF C2 C3 C13 .
RWF H2 C2 . .
RWF C6 C2 C12 .
RWF C12 C6 C10 .
RWF H12 C12 . .
RWF C10 C12 C9 .
RWF H10 C10 . .
RWF C9 C10 C8 .
RWF H9 C9 . .
RWF C8 C9 C7 .
RWF H8 C8 . .
RWF C7 C8 H7 .
RWF H7 C7 . .
RWF C13 C2 C14 .
RWF C14 C13 C1 .
RWF O4 C14 H4 .
RWF H4 O4 . .
RWF C1 C14 C19 .
RWF C19 C1 C18 .
RWF O1 C19 C11 .
RWF C11 O1 O2 .
RWF O2 C11 . .
RWF C18 C19 C17 .
RWF H18 C18 . .
RWF C17 C18 C16 .
RWF H17 C17 . .
RWF C16 C17 C15 .
RWF H16 C16 . .
RWF C15 C16 H15 .
RWF H15 C15 . END
RWF C1 C15 . ADD
RWF C6 C7 . ADD
RWF C11 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
RWF C1 C14 single 1.490 0.020
RWF C1 C15 double 1.390 0.020
RWF C19 C1 single 1.490 0.020
RWF C2 C3 single 1.524 0.020
RWF C6 C2 single 1.480 0.020
RWF C13 C2 single 1.480 0.020
RWF H2 C2 single 1.099 0.020
RWF C3 C4 single 1.510 0.020
RWF H3C1 C3 single 1.092 0.020
RWF H3C2 C3 single 1.092 0.020
RWF C5 C4 single 1.500 0.020
RWF C4 O3 double 1.220 0.020
RWF H5C1 C5 single 1.059 0.020
RWF H5C2 C5 single 1.059 0.020
RWF H5C3 C5 single 1.059 0.020
RWF C6 C7 double 1.390 0.020
RWF C12 C6 single 1.390 0.020
RWF C7 C8 single 1.390 0.020
RWF H7 C7 single 1.083 0.020
RWF C8 C9 double 1.390 0.020
RWF H8 C8 single 1.083 0.020
RWF C9 C10 single 1.390 0.020
RWF H9 C9 single 1.083 0.020
RWF C10 C12 double 1.390 0.020
RWF H10 C10 single 1.083 0.020
RWF C11 C13 single 1.487 0.020
RWF C11 O1 deloc 1.370 0.020
RWF O2 C11 deloc 1.250 0.020
RWF H12 C12 single 1.083 0.020
RWF C14 C13 double 1.487 0.020
RWF O4 C14 single 1.362 0.020
RWF C15 C16 single 1.390 0.020
RWF H15 C15 single 1.083 0.020
RWF C16 C17 double 1.390 0.020
RWF H16 C16 single 1.083 0.020
RWF C17 C18 single 1.390 0.020
RWF H17 C17 single 1.083 0.020
RWF C18 C19 double 1.390 0.020
RWF H18 C18 single 1.083 0.020
RWF O1 C19 single 1.370 0.020
RWF H4 O4 single 0.967 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
RWF O3 C4 C5 123.000 3.000
RWF O3 C4 C3 120.500 3.000
RWF C5 C4 C3 120.000 3.000
RWF C4 C5 H5C3 109.470 3.000
RWF C4 C5 H5C2 109.470 3.000
RWF C4 C5 H5C1 109.470 3.000
RWF H5C3 C5 H5C2 109.470 3.000
RWF H5C3 C5 H5C1 109.470 3.000
RWF H5C2 C5 H5C1 109.470 3.000
RWF C4 C3 H3C1 109.470 3.000
RWF C4 C3 H3C2 109.470 3.000
RWF C4 C3 C2 109.470 3.000
RWF H3C1 C3 H3C2 107.900 3.000
RWF H3C1 C3 C2 109.470 3.000
RWF H3C2 C3 C2 109.470 3.000
RWF C3 C2 H2 108.340 3.000
RWF C3 C2 C6 109.470 3.000
RWF C3 C2 C13 109.470 3.000
RWF H2 C2 C6 109.470 3.000
RWF H2 C2 C13 109.470 3.000
RWF C6 C2 C13 109.500 3.000
RWF C2 C6 C12 120.000 3.000
RWF C2 C6 C7 120.000 3.000
RWF C12 C6 C7 120.000 3.000
RWF C6 C12 H12 120.000 3.000
RWF C6 C12 C10 120.000 3.000
RWF H12 C12 C10 120.000 3.000
RWF C12 C10 H10 120.000 3.000
RWF C12 C10 C9 120.000 3.000
RWF H10 C10 C9 120.000 3.000
RWF C10 C9 H9 120.000 3.000
RWF C10 C9 C8 120.000 3.000
RWF H9 C9 C8 120.000 3.000
RWF C9 C8 H8 120.000 3.000
RWF C9 C8 C7 120.000 3.000
RWF H8 C8 C7 120.000 3.000
RWF C8 C7 H7 120.000 3.000
RWF C8 C7 C6 120.000 3.000
RWF H7 C7 C6 120.000 3.000
RWF C2 C13 C14 120.000 3.000
RWF C2 C13 C11 120.000 3.000
RWF C14 C13 C11 120.000 3.000
RWF C13 C14 O4 120.000 3.000
RWF C13 C14 C1 120.000 3.000
RWF O4 C14 C1 120.000 3.000
RWF C14 O4 H4 109.470 3.000
RWF C14 C1 C19 120.000 3.000
RWF C14 C1 C15 120.000 3.000
RWF C19 C1 C15 120.000 3.000
RWF C1 C19 O1 120.000 3.000
RWF C1 C19 C18 120.000 3.000
RWF O1 C19 C18 120.000 3.000
RWF C19 O1 C11 120.000 3.000
RWF O1 C11 O2 120.000 3.000
RWF O1 C11 C13 120.000 3.000
RWF O2 C11 C13 120.000 3.000
RWF C19 C18 H18 120.000 3.000
RWF C19 C18 C17 120.000 3.000
RWF H18 C18 C17 120.000 3.000
RWF C18 C17 H17 120.000 3.000
RWF C18 C17 C16 120.000 3.000
RWF H17 C17 C16 120.000 3.000
RWF C17 C16 H16 120.000 3.000
RWF C17 C16 C15 120.000 3.000
RWF H16 C16 C15 120.000 3.000
RWF C16 C15 H15 120.000 3.000
RWF C16 C15 C1 120.000 3.000
RWF H15 C15 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
RWF var_1 O3 C4 C5 H5C1 -0.068 20.000 1
RWF var_2 O3 C4 C3 C2 0.006 20.000 3
RWF var_3 C4 C3 C2 C13 65.723 20.000 3
RWF var_4 C3 C2 C6 C12 -23.130 20.000 1
RWF CONST_1 C2 C6 C7 C8 180.000 0.000 0
RWF CONST_2 C2 C6 C12 C10 180.000 0.000 0
RWF CONST_3 C6 C12 C10 C9 0.000 0.000 0
RWF CONST_4 C12 C10 C9 C8 0.000 0.000 0
RWF CONST_5 C10 C9 C8 C7 0.000 0.000 0
RWF CONST_6 C9 C8 C7 C6 0.000 0.000 0
RWF var_5 C3 C2 C13 C14 53.018 20.000 1
RWF CONST_7 C2 C13 C14 C1 180.000 0.000 0
RWF var_6 C13 C14 O4 H4 179.968 20.000 1
RWF CONST_8 C13 C14 C1 C19 0.000 0.000 0
RWF CONST_9 C14 C1 C15 C16 180.000 0.000 0
RWF CONST_10 C14 C1 C19 C18 180.000 0.000 0
RWF CONST_11 C1 C19 O1 C11 0.000 0.000 0
RWF CONST_12 C19 O1 C11 O2 180.000 0.000 0
RWF CONST_13 O1 C11 C13 C2 180.000 0.000 0
RWF CONST_14 C1 C19 C18 C17 0.000 0.000 0
RWF CONST_15 C19 C18 C17 C16 0.000 0.000 0
RWF CONST_16 C18 C17 C16 C15 0.000 0.000 0
RWF CONST_17 C17 C16 C15 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
RWF chir_01 C2 C3 C6 C13 positiv
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
RWF plan-1 C1 0.020
RWF plan-1 C14 0.020
RWF plan-1 C15 0.020
RWF plan-1 C19 0.020
RWF plan-1 C16 0.020
RWF plan-1 C17 0.020
RWF plan-1 C18 0.020
RWF plan-1 C13 0.020
RWF plan-1 O4 0.020
RWF plan-1 H15 0.020
RWF plan-1 H16 0.020
RWF plan-1 H17 0.020
RWF plan-1 H18 0.020
RWF plan-1 O1 0.020
RWF plan-1 C11 0.020
RWF plan-1 O2 0.020
RWF plan-1 C2 0.020
RWF plan-2 C4 0.020
RWF plan-2 C3 0.020
RWF plan-2 C5 0.020
RWF plan-2 O3 0.020
RWF plan-3 C6 0.020
RWF plan-3 C2 0.020
RWF plan-3 C7 0.020
RWF plan-3 C12 0.020
RWF plan-3 C8 0.020
RWF plan-3 C9 0.020
RWF plan-3 C10 0.020
RWF plan-3 H7 0.020
RWF plan-3 H8 0.020
RWF plan-3 H9 0.020
RWF plan-3 H10 0.020
RWF plan-3 H12 0.020
# ------------------------------------------------------
|
