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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
DFN DFN '3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHE' non-polymer 50 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFN
#
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
DFN O07 O O 0.000 0.000 0.000 0.000
DFN C05 C CR5 0.000 -0.939 -0.767 0.066
DFN C01 C CR5 0.000 -2.370 -0.383 0.135
DFN C19 C CR5 0.000 -2.921 0.979 0.130
DFN C48 C CR15 0.000 -3.442 1.663 1.205
DFN H48 H H 0.000 -3.515 1.277 2.215
DFN C20 C CR56 0.000 -3.026 1.887 -1.028
DFN C23 C CR16 0.000 -2.677 1.779 -2.373
DFN H23 H H 0.000 -2.224 0.869 -2.747
DFN C29 C CR6 0.000 -2.913 2.838 -3.226
DFN F39 F F 0.000 -2.577 2.739 -4.530
DFN C31 C CR16 0.000 -3.494 4.005 -2.747
DFN H31 H H 0.000 -3.674 4.832 -3.424
DFN C24 C CR16 0.000 -3.844 4.123 -1.418
DFN H24 H H 0.000 -4.293 5.038 -1.055
DFN C21 C CR56 0.000 -3.618 3.064 -0.545
DFN N22 N NR5 0.000 -3.849 2.893 0.806
DFN C28 C CH3 0.000 -4.456 3.898 1.682
DFN H283 H H 0.000 -5.120 4.497 1.118
DFN H282 H H 0.000 -4.985 3.411 2.457
DFN H281 H H 0.000 -3.694 4.504 2.096
DFN N04 N NR15 0.000 -0.857 -2.108 0.100
DFN H04 H H 0.000 0.031 -2.648 0.074
DFN C03 C CR5 0.000 -2.082 -2.654 0.173
DFN O06 O O 0.000 -2.326 -3.843 0.212
DFN C02 C CR5 0.000 -3.084 -1.572 0.196
DFN C08 C CR6 0.000 -4.551 -1.723 0.273
DFN C13 C CR16 0.000 -5.356 -1.313 -0.794
DFN H13 H H 0.000 -4.903 -0.882 -1.679
DFN C12 C CR16 0.000 -6.725 -1.456 -0.720
DFN H12 H H 0.000 -7.346 -1.137 -1.547
DFN C11 C CR16 0.000 -7.309 -2.005 0.408
DFN H11 H H 0.000 -8.385 -2.114 0.460
DFN C10 C CR6 0.000 -6.518 -2.417 1.475
DFN C09 C CR16 0.000 -5.139 -2.283 1.408
DFN H09 H H 0.000 -4.521 -2.612 2.234
DFN N15 N NH1 0.000 -7.111 -2.972 2.611
DFN H15 H H 0.000 -6.537 -3.271 3.386
DFN C26 C CH2 0.000 -8.568 -3.119 2.678
DFN H261 H H 0.000 -8.906 -3.761 1.862
DFN H262 H H 0.000 -9.037 -2.137 2.586
DFN C34 C CH1 0.000 -8.955 -3.748 4.018
DFN H34 H H 0.000 -8.614 -3.101 4.839
DFN O41 O OH1 0.000 -8.341 -5.032 4.137
DFN H41 H H 0.000 -8.641 -5.601 3.415
DFN C40 C CH2 0.000 -10.476 -3.901 4.088
DFN H401 H H 0.000 -10.805 -4.613 3.329
DFN H402 H H 0.000 -10.948 -2.933 3.907
DFN O45 O OH1 0.000 -10.847 -4.379 5.384
DFN H45 H H 0.000 -11.808 -4.476 5.428
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
DFN O07 n/a C05 START
DFN C05 O07 N04 .
DFN C01 C05 C19 .
DFN C19 C01 C20 .
DFN C48 C19 H48 .
DFN H48 C48 . .
DFN C20 C19 C21 .
DFN C23 C20 C29 .
DFN H23 C23 . .
DFN C29 C23 C31 .
DFN F39 C29 . .
DFN C31 C29 C24 .
DFN H31 C31 . .
DFN C24 C31 H24 .
DFN H24 C24 . .
DFN C21 C20 N22 .
DFN N22 C21 C28 .
DFN C28 N22 H281 .
DFN H283 C28 . .
DFN H282 C28 . .
DFN H281 C28 . .
DFN N04 C05 C03 .
DFN H04 N04 . .
DFN C03 N04 C02 .
DFN O06 C03 . .
DFN C02 C03 C08 .
DFN C08 C02 C13 .
DFN C13 C08 C12 .
DFN H13 C13 . .
DFN C12 C13 C11 .
DFN H12 C12 . .
DFN C11 C12 C10 .
DFN H11 C11 . .
DFN C10 C11 N15 .
DFN C09 C10 H09 .
DFN H09 C09 . .
DFN N15 C10 C26 .
DFN H15 N15 . .
DFN C26 N15 C34 .
DFN H261 C26 . .
DFN H262 C26 . .
DFN C34 C26 C40 .
DFN H34 C34 . .
DFN O41 C34 H41 .
DFN H41 O41 . .
DFN C40 C34 O45 .
DFN H401 C40 . .
DFN H402 C40 . .
DFN O45 C40 H45 .
DFN H45 O45 . END
DFN N22 C48 . ADD
DFN C21 C24 . ADD
DFN C01 C02 . ADD
DFN C08 C09 . 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
DFN C28 N22 single 1.485 0.020
DFN H281 C28 single 1.059 0.020
DFN H282 C28 single 1.059 0.020
DFN H283 C28 single 1.059 0.020
DFN N22 C48 single 1.337 0.020
DFN N22 C21 single 1.337 0.020
DFN C48 C19 double 1.387 0.020
DFN H48 C48 single 1.083 0.020
DFN C21 C24 double 1.390 0.020
DFN C21 C20 single 1.490 0.020
DFN C24 C31 single 1.390 0.020
DFN H24 C24 single 1.083 0.020
DFN C31 C29 double 1.390 0.020
DFN H31 C31 single 1.083 0.020
DFN F39 C29 single 1.345 0.020
DFN C29 C23 single 1.390 0.020
DFN C23 C20 double 1.390 0.020
DFN C20 C19 single 1.490 0.020
DFN H23 C23 single 1.083 0.020
DFN C19 C01 single 1.490 0.020
DFN C01 C02 double 1.490 0.020
DFN C01 C05 single 1.490 0.020
DFN C02 C03 single 1.490 0.020
DFN C08 C02 single 1.490 0.020
DFN O06 C03 double 1.285 0.020
DFN C03 N04 single 1.340 0.020
DFN N04 C05 single 1.340 0.020
DFN H04 N04 single 1.040 0.020
DFN C05 O07 double 1.285 0.020
DFN C08 C09 double 1.390 0.020
DFN C13 C08 single 1.390 0.020
DFN C09 C10 single 1.390 0.020
DFN H09 C09 single 1.083 0.020
DFN C10 C11 double 1.390 0.020
DFN N15 C10 single 1.350 0.020
DFN C11 C12 single 1.390 0.020
DFN H11 C11 single 1.083 0.020
DFN C12 C13 double 1.390 0.020
DFN H12 C12 single 1.083 0.020
DFN H13 C13 single 1.083 0.020
DFN C26 N15 single 1.450 0.020
DFN H15 N15 single 1.010 0.020
DFN C34 C26 single 1.524 0.020
DFN H261 C26 single 1.092 0.020
DFN H262 C26 single 1.092 0.020
DFN O41 C34 single 1.432 0.020
DFN C40 C34 single 1.524 0.020
DFN H34 C34 single 1.099 0.020
DFN H41 O41 single 0.967 0.020
DFN O45 C40 single 1.432 0.020
DFN H401 C40 single 1.092 0.020
DFN H402 C40 single 1.092 0.020
DFN H45 O45 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
DFN O07 C05 C01 108.000 3.000
DFN O07 C05 N04 108.000 3.000
DFN C01 C05 N04 108.000 3.000
DFN C05 C01 C19 108.000 3.000
DFN C05 C01 C02 108.000 3.000
DFN C19 C01 C02 108.000 3.000
DFN C01 C19 C48 108.000 3.000
DFN C01 C19 C20 108.000 3.000
DFN C48 C19 C20 108.000 3.000
DFN C19 C48 H48 126.000 3.000
DFN C19 C48 N22 108.000 3.000
DFN H48 C48 N22 126.000 3.000
DFN C19 C20 C23 126.000 3.000
DFN C19 C20 C21 108.000 3.000
DFN C23 C20 C21 120.000 3.000
DFN C20 C23 H23 120.000 3.000
DFN C20 C23 C29 120.000 3.000
DFN H23 C23 C29 120.000 3.000
DFN C23 C29 F39 120.000 3.000
DFN C23 C29 C31 120.000 3.000
DFN F39 C29 C31 120.000 3.000
DFN C29 C31 H31 120.000 3.000
DFN C29 C31 C24 120.000 3.000
DFN H31 C31 C24 120.000 3.000
DFN C31 C24 H24 120.000 3.000
DFN C31 C24 C21 120.000 3.000
DFN H24 C24 C21 120.000 3.000
DFN C20 C21 N22 108.000 3.000
DFN C20 C21 C24 120.000 3.000
DFN N22 C21 C24 132.000 3.000
DFN C21 N22 C28 126.000 3.000
DFN C21 N22 C48 108.000 3.000
DFN C28 N22 C48 126.000 3.000
DFN N22 C28 H283 109.470 3.000
DFN N22 C28 H282 109.470 3.000
DFN N22 C28 H281 109.470 3.000
DFN H283 C28 H282 109.470 3.000
DFN H283 C28 H281 109.470 3.000
DFN H282 C28 H281 109.470 3.000
DFN C05 N04 H04 126.000 3.000
DFN C05 N04 C03 108.000 3.000
DFN H04 N04 C03 126.000 3.000
DFN N04 C03 O06 108.000 3.000
DFN N04 C03 C02 108.000 3.000
DFN O06 C03 C02 108.000 3.000
DFN C03 C02 C08 126.000 3.000
DFN C03 C02 C01 108.000 3.000
DFN C08 C02 C01 126.000 3.000
DFN C02 C08 C13 120.000 3.000
DFN C02 C08 C09 120.000 3.000
DFN C13 C08 C09 120.000 3.000
DFN C08 C13 H13 120.000 3.000
DFN C08 C13 C12 120.000 3.000
DFN H13 C13 C12 120.000 3.000
DFN C13 C12 H12 120.000 3.000
DFN C13 C12 C11 120.000 3.000
DFN H12 C12 C11 120.000 3.000
DFN C12 C11 H11 120.000 3.000
DFN C12 C11 C10 120.000 3.000
DFN H11 C11 C10 120.000 3.000
DFN C11 C10 C09 120.000 3.000
DFN C11 C10 N15 120.000 3.000
DFN C09 C10 N15 120.000 3.000
DFN C10 C09 H09 120.000 3.000
DFN C10 C09 C08 120.000 3.000
DFN H09 C09 C08 120.000 3.000
DFN C10 N15 H15 120.000 3.000
DFN C10 N15 C26 120.000 3.000
DFN H15 N15 C26 118.500 3.000
DFN N15 C26 H261 109.470 3.000
DFN N15 C26 H262 109.470 3.000
DFN N15 C26 C34 110.000 3.000
DFN H261 C26 H262 107.900 3.000
DFN H261 C26 C34 109.470 3.000
DFN H262 C26 C34 109.470 3.000
DFN C26 C34 H34 108.340 3.000
DFN C26 C34 O41 109.470 3.000
DFN C26 C34 C40 109.470 3.000
DFN H34 C34 O41 109.470 3.000
DFN H34 C34 C40 108.340 3.000
DFN O41 C34 C40 109.470 3.000
DFN C34 O41 H41 109.470 3.000
DFN C34 C40 H401 109.470 3.000
DFN C34 C40 H402 109.470 3.000
DFN C34 C40 O45 109.470 3.000
DFN H401 C40 H402 107.900 3.000
DFN H401 C40 O45 109.470 3.000
DFN H402 C40 O45 109.470 3.000
DFN C40 O45 H45 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
DFN CONST_1 O07 C05 C01 C19 0.000 0.000 0
DFN CONST_2 C05 C01 C02 C03 0.000 0.000 0
DFN CONST_3 C05 C01 C19 C20 0.000 0.000 0
DFN CONST_4 C01 C19 C48 N22 180.000 0.000 0
DFN CONST_5 C01 C19 C20 C21 180.000 0.000 0
DFN CONST_6 C19 C20 C23 C29 180.000 0.000 0
DFN CONST_7 C20 C23 C29 C31 0.000 0.000 0
DFN CONST_8 C23 C29 C31 C24 0.000 0.000 0
DFN CONST_9 C29 C31 C24 C21 0.000 0.000 0
DFN CONST_10 C19 C20 C21 N22 0.000 0.000 0
DFN CONST_11 C20 C21 C24 C31 0.000 0.000 0
DFN CONST_12 C20 C21 N22 C28 180.000 0.000 0
DFN CONST_13 C21 N22 C48 C19 0.000 0.000 0
DFN var_1 C21 N22 C28 H281 -90.321 20.000 1
DFN CONST_14 O07 C05 N04 C03 180.000 0.000 0
DFN CONST_15 C05 N04 C03 C02 0.000 0.000 0
DFN CONST_16 N04 C03 C02 C08 180.000 0.000 0
DFN var_2 C03 C02 C08 C13 -115.037 20.000 1
DFN CONST_17 C02 C08 C09 C10 180.000 0.000 0
DFN CONST_18 C02 C08 C13 C12 180.000 0.000 0
DFN CONST_19 C08 C13 C12 C11 0.000 0.000 0
DFN CONST_20 C13 C12 C11 C10 0.000 0.000 0
DFN CONST_21 C12 C11 C10 N15 180.000 0.000 0
DFN CONST_22 C11 C10 C09 C08 0.000 0.000 0
DFN var_3 C11 C10 N15 C26 0.022 20.000 1
DFN var_4 C10 N15 C26 C34 179.990 20.000 3
DFN var_5 N15 C26 C34 C40 179.972 20.000 3
DFN var_6 C26 C34 O41 H41 -60.013 20.000 1
DFN var_7 C26 C34 C40 O45 -174.963 20.000 3
DFN var_8 C34 C40 O45 H45 179.999 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
DFN chir_01 C34 C26 O41 C40 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
DFN plan-1 N22 0.020
DFN plan-1 C28 0.020
DFN plan-1 C48 0.020
DFN plan-1 C21 0.020
DFN plan-1 C19 0.020
DFN plan-1 H48 0.020
DFN plan-1 C24 0.020
DFN plan-1 C20 0.020
DFN plan-1 C31 0.020
DFN plan-1 C29 0.020
DFN plan-1 C23 0.020
DFN plan-1 H24 0.020
DFN plan-1 H31 0.020
DFN plan-1 F39 0.020
DFN plan-1 H23 0.020
DFN plan-1 C01 0.020
DFN plan-2 C01 0.020
DFN plan-2 C19 0.020
DFN plan-2 C02 0.020
DFN plan-2 C05 0.020
DFN plan-2 C03 0.020
DFN plan-2 N04 0.020
DFN plan-2 C08 0.020
DFN plan-2 O06 0.020
DFN plan-2 H04 0.020
DFN plan-2 O07 0.020
DFN plan-3 C08 0.020
DFN plan-3 C02 0.020
DFN plan-3 C09 0.020
DFN plan-3 C13 0.020
DFN plan-3 C10 0.020
DFN plan-3 C11 0.020
DFN plan-3 C12 0.020
DFN plan-3 H09 0.020
DFN plan-3 N15 0.020
DFN plan-3 H11 0.020
DFN plan-3 H12 0.020
DFN plan-3 H13 0.020
DFN plan-3 H15 0.020
DFN plan-4 N15 0.020
DFN plan-4 C10 0.020
DFN plan-4 C26 0.020
DFN plan-4 H15 0.020
# ------------------------------------------------------
|
