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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
SAF SAF '3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENO' non-polymer 27 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAF
#
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
SAF O4 O OH1 0.000 0.000 0.000 0.000
SAF H4 H H 0.000 0.331 -0.882 0.219
SAF C4 C CR6 0.000 -1.139 0.242 0.700
SAF C5 C CR16 0.000 -1.074 0.830 1.953
SAF H5 H H 0.000 -0.113 1.097 2.376
SAF C6 C CR16 0.000 -2.233 1.074 2.663
SAF H6 H H 0.000 -2.182 1.534 3.642
SAF C3 C CR16 0.000 -2.371 -0.104 0.162
SAF H3 H H 0.000 -2.425 -0.570 -0.814
SAF C40 C CR6 0.000 -3.529 0.146 0.873
SAF C1 C CR16 0.000 -3.460 0.733 2.123
SAF H1 H H 0.000 -4.368 0.925 2.681
SAF C9 C CH1 0.000 -4.866 -0.225 0.288
SAF H9 H H 0.000 -4.748 -1.096 -0.372
SAF C10 C CH3 0.000 -5.415 0.955 -0.517
SAF H103 H H 0.000 -4.742 1.194 -1.299
SAF H102 H H 0.000 -6.356 0.695 -0.929
SAF H101 H H 0.000 -5.529 1.795 0.118
SAF N2 N NT 0.000 -5.800 -0.554 1.372
SAF C8 C CH3 0.000 -5.295 -1.778 2.007
SAF H8C3 H H 0.000 -5.258 -2.558 1.291
SAF H8C2 H H 0.000 -4.322 -1.602 2.388
SAF H8C1 H H 0.000 -5.939 -2.057 2.799
SAF C7 C CH3 0.000 -7.078 -0.904 0.737
SAF H7C3 H H 0.000 -7.431 -0.079 0.175
SAF H7C2 H H 0.000 -6.938 -1.735 0.095
SAF H7C1 H H 0.000 -7.787 -1.151 1.484
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
SAF O4 n/a C4 START
SAF H4 O4 . .
SAF C4 O4 C3 .
SAF C5 C4 C6 .
SAF H5 C5 . .
SAF C6 C5 H6 .
SAF H6 C6 . .
SAF C3 C4 C40 .
SAF H3 C3 . .
SAF C40 C3 C9 .
SAF C1 C40 H1 .
SAF H1 C1 . .
SAF C9 C40 N2 .
SAF H9 C9 . .
SAF C10 C9 H101 .
SAF H103 C10 . .
SAF H102 C10 . .
SAF H101 C10 . .
SAF N2 C9 C7 .
SAF C8 N2 H8C1 .
SAF H8C3 C8 . .
SAF H8C2 C8 . .
SAF H8C1 C8 . .
SAF C7 N2 H7C1 .
SAF H7C3 C7 . .
SAF H7C2 C7 . .
SAF H7C1 C7 . END
SAF C1 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
SAF C1 C6 double 1.390 0.020
SAF C1 C40 single 1.390 0.020
SAF H1 C1 single 1.083 0.020
SAF C3 C4 single 1.390 0.020
SAF C40 C3 double 1.390 0.020
SAF H3 C3 single 1.083 0.020
SAF C5 C4 double 1.390 0.020
SAF C4 O4 single 1.362 0.020
SAF C6 C5 single 1.390 0.020
SAF H5 C5 single 1.083 0.020
SAF H6 C6 single 1.083 0.020
SAF H4 O4 single 0.967 0.020
SAF C7 N2 single 1.469 0.020
SAF C8 N2 single 1.469 0.020
SAF N2 C9 single 1.469 0.020
SAF H7C1 C7 single 1.059 0.020
SAF H7C2 C7 single 1.059 0.020
SAF H7C3 C7 single 1.059 0.020
SAF H8C1 C8 single 1.059 0.020
SAF H8C2 C8 single 1.059 0.020
SAF H8C3 C8 single 1.059 0.020
SAF C10 C9 single 1.524 0.020
SAF C9 C40 single 1.480 0.020
SAF H9 C9 single 1.099 0.020
SAF H101 C10 single 1.059 0.020
SAF H102 C10 single 1.059 0.020
SAF H103 C10 single 1.059 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
SAF H4 O4 C4 109.470 3.000
SAF O4 C4 C5 120.000 3.000
SAF O4 C4 C3 120.000 3.000
SAF C5 C4 C3 120.000 3.000
SAF C4 C5 H5 120.000 3.000
SAF C4 C5 C6 120.000 3.000
SAF H5 C5 C6 120.000 3.000
SAF C5 C6 H6 120.000 3.000
SAF C5 C6 C1 120.000 3.000
SAF H6 C6 C1 120.000 3.000
SAF C4 C3 H3 120.000 3.000
SAF C4 C3 C40 120.000 3.000
SAF H3 C3 C40 120.000 3.000
SAF C3 C40 C1 120.000 3.000
SAF C3 C40 C9 120.000 3.000
SAF C1 C40 C9 120.000 3.000
SAF C40 C1 H1 120.000 3.000
SAF C40 C1 C6 120.000 3.000
SAF H1 C1 C6 120.000 3.000
SAF C40 C9 H9 109.470 3.000
SAF C40 C9 C10 109.470 3.000
SAF C40 C9 N2 109.500 3.000
SAF H9 C9 C10 108.340 3.000
SAF H9 C9 N2 109.500 3.000
SAF C10 C9 N2 109.500 3.000
SAF C9 C10 H103 109.470 3.000
SAF C9 C10 H102 109.470 3.000
SAF C9 C10 H101 109.470 3.000
SAF H103 C10 H102 109.470 3.000
SAF H103 C10 H101 109.470 3.000
SAF H102 C10 H101 109.470 3.000
SAF C9 N2 C8 109.470 3.000
SAF C9 N2 C7 109.470 3.000
SAF C8 N2 C7 109.470 3.000
SAF N2 C8 H8C3 109.470 3.000
SAF N2 C8 H8C2 109.470 3.000
SAF N2 C8 H8C1 109.470 3.000
SAF H8C3 C8 H8C2 109.470 3.000
SAF H8C3 C8 H8C1 109.470 3.000
SAF H8C2 C8 H8C1 109.470 3.000
SAF N2 C7 H7C3 109.470 3.000
SAF N2 C7 H7C2 109.470 3.000
SAF N2 C7 H7C1 109.470 3.000
SAF H7C3 C7 H7C2 109.470 3.000
SAF H7C3 C7 H7C1 109.470 3.000
SAF H7C2 C7 H7C1 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
SAF var_1 H4 O4 C4 C3 -89.847 20.000 1
SAF CONST_1 O4 C4 C5 C6 180.000 0.000 0
SAF CONST_2 C4 C5 C6 C1 0.000 0.000 0
SAF CONST_3 O4 C4 C3 C40 180.000 0.000 0
SAF CONST_4 C4 C3 C40 C9 180.000 0.000 0
SAF CONST_5 C3 C40 C1 C6 0.000 0.000 0
SAF CONST_6 C40 C1 C6 C5 0.000 0.000 0
SAF var_2 C3 C40 C9 N2 149.804 20.000 1
SAF var_3 C40 C9 C10 H101 -60.008 20.000 3
SAF var_4 C40 C9 N2 C7 179.962 20.000 1
SAF var_5 C9 N2 C8 H8C1 -179.998 20.000 1
SAF var_6 C9 N2 C7 H7C1 179.966 20.000 1
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
SAF chir_01 N2 C7 C8 C9 negativ
SAF chir_02 C9 N2 C10 C40 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
SAF plan-1 C1 0.020
SAF plan-1 C6 0.020
SAF plan-1 C40 0.020
SAF plan-1 H1 0.020
SAF plan-1 C3 0.020
SAF plan-1 C4 0.020
SAF plan-1 C5 0.020
SAF plan-1 H3 0.020
SAF plan-1 O4 0.020
SAF plan-1 H5 0.020
SAF plan-1 H6 0.020
SAF plan-1 C9 0.020
# ------------------------------------------------------
|
