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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
SWF SWF 'S-WARFARIN ' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SWF
#
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
SWF O23 O O -0.500 0.000 0.000 0.000
SWF C22 C CR6 0.000 -0.867 -0.315 0.845
SWF O21 O O2 -0.500 -0.759 0.114 2.015
SWF C20 C CR66 0.000 -1.657 -0.162 3.055
SWF C19 C CR16 0.000 -1.515 0.321 4.349
SWF H19 H H 0.000 -0.672 0.952 4.603
SWF C18 C CR16 0.000 -2.448 -0.004 5.311
SWF H18 H H 0.000 -2.332 0.373 6.319
SWF C17 C CR16 0.000 -3.533 -0.809 4.999
SWF H17 H H 0.000 -4.258 -1.054 5.765
SWF C16 C CR16 0.000 -3.693 -1.297 3.722
SWF H16 H H 0.000 -4.541 -1.926 3.481
SWF C15 C CR66 0.000 -2.754 -0.977 2.738
SWF C13 C CR6 0.000 -2.893 -1.482 1.364
SWF O14 O OH1 0.000 -3.934 -2.271 1.013
SWF H14 H H 0.000 -4.502 -2.412 1.782
SWF C12 C CR6 0.000 -1.938 -1.129 0.450
SWF C5 C CH1 0.000 -2.033 -1.620 -0.970
SWF H5 H H 0.000 -1.098 -2.127 -1.246
SWF C4 C CH2 0.000 -3.200 -2.600 -1.094
SWF H4C1 H H 0.000 -4.129 -2.096 -0.820
SWF H4C2 H H 0.000 -3.036 -3.447 -0.425
SWF C2 C C 0.000 -3.295 -3.092 -2.516
SWF O3 O O 0.000 -2.510 -2.697 -3.344
SWF C1 C CH3 0.000 -4.370 -4.074 -2.904
SWF H1C3 H H 0.000 -4.262 -4.961 -2.335
SWF H1C2 H H 0.000 -5.322 -3.649 -2.717
SWF H1C1 H H 0.000 -4.283 -4.305 -3.935
SWF C6 C CR6 0.000 -2.261 -0.450 -1.892
SWF C11 C CR16 0.000 -3.432 0.278 -1.807
SWF H11 H H 0.000 -4.188 0.005 -1.081
SWF C10 C CR16 0.000 -3.640 1.355 -2.649
SWF H10 H H 0.000 -4.555 1.929 -2.579
SWF C9 C CR16 0.000 -2.679 1.698 -3.582
SWF H9 H H 0.000 -2.842 2.540 -4.243
SWF C8 C CR16 0.000 -1.509 0.966 -3.670
SWF H8 H H 0.000 -0.756 1.234 -4.401
SWF C7 C CR16 0.000 -1.301 -0.107 -2.825
SWF H7 H H 0.000 -0.385 -0.680 -2.894
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
SWF O23 n/a C22 START
SWF C22 O23 C12 .
SWF O21 C22 C20 .
SWF C20 O21 C15 .
SWF C19 C20 C18 .
SWF H19 C19 . .
SWF C18 C19 C17 .
SWF H18 C18 . .
SWF C17 C18 C16 .
SWF H17 C17 . .
SWF C16 C17 H16 .
SWF H16 C16 . .
SWF C15 C20 C13 .
SWF C13 C15 O14 .
SWF O14 C13 H14 .
SWF H14 O14 . .
SWF C12 C22 C5 .
SWF C5 C12 C6 .
SWF H5 C5 . .
SWF C4 C5 C2 .
SWF H4C1 C4 . .
SWF H4C2 C4 . .
SWF C2 C4 C1 .
SWF O3 C2 . .
SWF C1 C2 H1C1 .
SWF H1C3 C1 . .
SWF H1C2 C1 . .
SWF H1C1 C1 . .
SWF C6 C5 C11 .
SWF C11 C6 C10 .
SWF H11 C11 . .
SWF C10 C11 C9 .
SWF H10 C10 . .
SWF C9 C10 C8 .
SWF H9 C9 . .
SWF C8 C9 C7 .
SWF H8 C8 . .
SWF C7 C8 H7 .
SWF H7 C7 . END
SWF C6 C7 . ADD
SWF C12 C13 . ADD
SWF C15 C16 . 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
SWF C1 C2 single 1.500 0.020
SWF H1C1 C1 single 1.059 0.020
SWF H1C2 C1 single 1.059 0.020
SWF H1C3 C1 single 1.059 0.020
SWF O3 C2 double 1.220 0.020
SWF C2 C4 single 1.510 0.020
SWF C4 C5 single 1.524 0.020
SWF H4C1 C4 single 1.092 0.020
SWF H4C2 C4 single 1.092 0.020
SWF C6 C5 single 1.480 0.020
SWF C5 C12 single 1.480 0.020
SWF H5 C5 single 1.099 0.020
SWF C6 C7 double 1.390 0.020
SWF C11 C6 single 1.390 0.020
SWF C7 C8 single 1.390 0.020
SWF H7 C7 single 1.083 0.020
SWF C8 C9 double 1.390 0.020
SWF H8 C8 single 1.083 0.020
SWF C9 C10 single 1.390 0.020
SWF H9 C9 single 1.083 0.020
SWF C10 C11 double 1.390 0.020
SWF H10 C10 single 1.083 0.020
SWF H11 C11 single 1.083 0.020
SWF C12 C13 double 1.487 0.020
SWF C12 C22 single 1.487 0.020
SWF O14 C13 single 1.362 0.020
SWF C13 C15 single 1.490 0.020
SWF H14 O14 single 0.967 0.020
SWF C15 C16 double 1.390 0.020
SWF C15 C20 single 1.490 0.020
SWF C16 C17 single 1.390 0.020
SWF H16 C16 single 1.083 0.020
SWF C17 C18 double 1.390 0.020
SWF H17 C17 single 1.083 0.020
SWF C18 C19 single 1.390 0.020
SWF H18 C18 single 1.083 0.020
SWF C19 C20 double 1.390 0.020
SWF H19 C19 single 1.083 0.020
SWF C20 O21 single 1.370 0.020
SWF O21 C22 deloc 1.370 0.020
SWF C22 O23 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
SWF O23 C22 O21 120.000 3.000
SWF O23 C22 C12 120.000 3.000
SWF O21 C22 C12 120.000 3.000
SWF C22 O21 C20 120.000 3.000
SWF O21 C20 C19 120.000 3.000
SWF O21 C20 C15 120.000 3.000
SWF C19 C20 C15 120.000 3.000
SWF C20 C19 H19 120.000 3.000
SWF C20 C19 C18 120.000 3.000
SWF H19 C19 C18 120.000 3.000
SWF C19 C18 H18 120.000 3.000
SWF C19 C18 C17 120.000 3.000
SWF H18 C18 C17 120.000 3.000
SWF C18 C17 H17 120.000 3.000
SWF C18 C17 C16 120.000 3.000
SWF H17 C17 C16 120.000 3.000
SWF C17 C16 H16 120.000 3.000
SWF C17 C16 C15 120.000 3.000
SWF H16 C16 C15 120.000 3.000
SWF C20 C15 C13 120.000 3.000
SWF C20 C15 C16 120.000 3.000
SWF C13 C15 C16 120.000 3.000
SWF C15 C13 O14 120.000 3.000
SWF C15 C13 C12 120.000 3.000
SWF O14 C13 C12 120.000 3.000
SWF C13 O14 H14 109.470 3.000
SWF C22 C12 C5 120.000 3.000
SWF C22 C12 C13 120.000 3.000
SWF C5 C12 C13 120.000 3.000
SWF C12 C5 H5 109.470 3.000
SWF C12 C5 C4 109.470 3.000
SWF C12 C5 C6 109.500 3.000
SWF H5 C5 C4 108.340 3.000
SWF H5 C5 C6 109.470 3.000
SWF C4 C5 C6 109.470 3.000
SWF C5 C4 H4C1 109.470 3.000
SWF C5 C4 H4C2 109.470 3.000
SWF C5 C4 C2 109.470 3.000
SWF H4C1 C4 H4C2 107.900 3.000
SWF H4C1 C4 C2 109.470 3.000
SWF H4C2 C4 C2 109.470 3.000
SWF C4 C2 O3 120.500 3.000
SWF C4 C2 C1 120.000 3.000
SWF O3 C2 C1 123.000 3.000
SWF C2 C1 H1C3 109.470 3.000
SWF C2 C1 H1C2 109.470 3.000
SWF C2 C1 H1C1 109.470 3.000
SWF H1C3 C1 H1C2 109.470 3.000
SWF H1C3 C1 H1C1 109.470 3.000
SWF H1C2 C1 H1C1 109.470 3.000
SWF C5 C6 C11 120.000 3.000
SWF C5 C6 C7 120.000 3.000
SWF C11 C6 C7 120.000 3.000
SWF C6 C11 H11 120.000 3.000
SWF C6 C11 C10 120.000 3.000
SWF H11 C11 C10 120.000 3.000
SWF C11 C10 H10 120.000 3.000
SWF C11 C10 C9 120.000 3.000
SWF H10 C10 C9 120.000 3.000
SWF C10 C9 H9 120.000 3.000
SWF C10 C9 C8 120.000 3.000
SWF H9 C9 C8 120.000 3.000
SWF C9 C8 H8 120.000 3.000
SWF C9 C8 C7 120.000 3.000
SWF H8 C8 C7 120.000 3.000
SWF C8 C7 H7 120.000 3.000
SWF C8 C7 C6 120.000 3.000
SWF H7 C7 C6 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
SWF CONST_1 O23 C22 O21 C20 180.000 0.000 0
SWF CONST_2 C22 O21 C20 C15 0.000 0.000 0
SWF CONST_3 O21 C20 C19 C18 180.000 0.000 0
SWF CONST_4 C20 C19 C18 C17 0.000 0.000 0
SWF CONST_5 C19 C18 C17 C16 0.000 0.000 0
SWF CONST_6 C18 C17 C16 C15 0.000 0.000 0
SWF CONST_7 O21 C20 C15 C13 0.000 0.000 0
SWF CONST_8 C20 C15 C16 C17 0.000 0.000 0
SWF CONST_9 C20 C15 C13 O14 180.000 0.000 0
SWF var_1 C15 C13 O14 H14 0.035 20.000 1
SWF CONST_10 O23 C22 C12 C5 0.000 0.000 0
SWF CONST_11 C22 C12 C13 C15 0.000 0.000 0
SWF var_2 C22 C12 C5 C6 -66.028 20.000 1
SWF var_3 C12 C5 C4 C2 -179.971 20.000 3
SWF var_4 C5 C4 C2 C1 -179.983 20.000 3
SWF var_5 C4 C2 C1 H1C1 179.992 20.000 1
SWF var_6 C12 C5 C6 C11 -65.228 20.000 1
SWF CONST_12 C5 C6 C7 C8 180.000 0.000 0
SWF CONST_13 C5 C6 C11 C10 180.000 0.000 0
SWF CONST_14 C6 C11 C10 C9 0.000 0.000 0
SWF CONST_15 C11 C10 C9 C8 0.000 0.000 0
SWF CONST_16 C10 C9 C8 C7 0.000 0.000 0
SWF CONST_17 C9 C8 C7 C6 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
SWF chir_01 C5 C4 C6 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
SWF plan-1 C2 0.020
SWF plan-1 C1 0.020
SWF plan-1 O3 0.020
SWF plan-1 C4 0.020
SWF plan-2 C6 0.020
SWF plan-2 C5 0.020
SWF plan-2 C7 0.020
SWF plan-2 C11 0.020
SWF plan-2 C8 0.020
SWF plan-2 C9 0.020
SWF plan-2 C10 0.020
SWF plan-2 H7 0.020
SWF plan-2 H8 0.020
SWF plan-2 H9 0.020
SWF plan-2 H10 0.020
SWF plan-2 H11 0.020
SWF plan-3 C12 0.020
SWF plan-3 C5 0.020
SWF plan-3 C13 0.020
SWF plan-3 C22 0.020
SWF plan-3 O21 0.020
SWF plan-3 O14 0.020
SWF plan-3 C15 0.020
SWF plan-3 C16 0.020
SWF plan-3 C20 0.020
SWF plan-3 C17 0.020
SWF plan-3 C18 0.020
SWF plan-3 C19 0.020
SWF plan-3 H16 0.020
SWF plan-3 H17 0.020
SWF plan-3 H18 0.020
SWF plan-3 H19 0.020
SWF plan-3 O23 0.020
# ------------------------------------------------------
|
