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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
HPI HPI 'N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLAL' non-polymer 57 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPI
#
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
HPI O32 O OC -0.500 0.000 0.000 0.000
HPI C30 C C 0.000 0.811 -0.058 -0.951
HPI O31 O OC -0.500 1.987 -0.431 -0.749
HPI C29 C CH2 0.000 0.370 0.321 -2.341
HPI H291 H H 0.000 0.496 -0.534 -3.008
HPI H292 H H 0.000 0.977 1.154 -2.701
HPI C25 C CH1 0.000 -1.102 0.737 -2.314
HPI H25 H H 0.000 -1.243 1.538 -1.575
HPI C26 C C 0.000 -1.511 1.234 -3.677
HPI N28 N NH2 0.000 -0.883 2.293 -4.223
HPI H282 H H 0.000 -0.137 2.759 -3.722
HPI H281 H H 0.000 -1.154 2.631 -5.139
HPI O27 O O 0.000 -2.403 0.678 -4.282
HPI N24 N NH1 0.000 -1.929 -0.415 -1.945
HPI H24 H H 0.000 -1.595 -1.353 -2.120
HPI C22 C C 0.000 -3.134 -0.225 -1.374
HPI O23 O O 0.000 -3.535 0.900 -1.164
HPI C08 C CH1 0.000 -3.984 -1.412 -0.996
HPI H08 H H 0.000 -3.442 -2.035 -0.271
HPI C07 C CH2 0.000 -4.294 -2.237 -2.247
HPI H071 H H 0.000 -3.359 -2.537 -2.725
HPI H072 H H 0.000 -4.880 -1.634 -2.944
HPI C04 C CR6 0.000 -5.078 -3.463 -1.858
HPI C03 C CR16 0.000 -6.458 -3.454 -1.935
HPI H03 H H 0.000 -6.976 -2.565 -2.275
HPI C02 C CR16 0.000 -7.178 -4.579 -1.578
HPI H02 H H 0.000 -8.259 -4.572 -1.638
HPI C05 C CR16 0.000 -4.418 -4.599 -1.430
HPI H05 H H 0.000 -3.336 -4.609 -1.377
HPI C06 C CR16 0.000 -5.136 -5.723 -1.069
HPI H06 H H 0.000 -4.618 -6.610 -0.726
HPI C01 C CR16 0.000 -6.517 -5.714 -1.145
HPI H01 H H 0.000 -7.081 -6.595 -0.865
HPI N09 N NH1 0.000 -5.240 -0.942 -0.395
HPI H09 H H 0.000 -6.129 -0.835 -0.863
HPI C10 C CH1 0.000 -4.952 -0.660 1.017
HPI H10 H H 0.000 -3.944 -0.230 1.107
HPI C19 C C 0.000 -5.025 -1.938 1.811
HPI O21 O OC -0.500 -4.377 -2.053 2.875
HPI O20 O OC -0.500 -5.734 -2.886 1.406
HPI C11 C CH2 0.000 -5.980 0.336 1.559
HPI H111 H H 0.000 -5.821 0.477 2.630
HPI H112 H H 0.000 -6.987 -0.053 1.390
HPI C12 C CH2 0.000 -5.822 1.676 0.837
HPI H121 H H 0.000 -5.980 1.532 -0.234
HPI H122 H H 0.000 -4.814 2.062 1.006
HPI C13 C CR6 0.000 -6.834 2.656 1.369
HPI C18 C CR16 0.000 -8.079 2.754 0.776
HPI H18 H H 0.000 -8.326 2.128 -0.073
HPI C17 C CR16 0.000 -9.010 3.650 1.268
HPI H17 H H 0.000 -9.988 3.722 0.808
HPI C16 C CR16 0.000 -8.693 4.455 2.346
HPI H16 H H 0.000 -9.421 5.160 2.729
HPI C15 C CR16 0.000 -7.446 4.361 2.935
HPI H15 H H 0.000 -7.196 4.993 3.779
HPI C14 C CR16 0.000 -6.517 3.462 2.447
HPI H14 H H 0.000 -5.540 3.388 2.909
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
HPI O32 n/a C30 START
HPI C30 O32 C29 .
HPI O31 C30 . .
HPI C29 C30 C25 .
HPI H291 C29 . .
HPI H292 C29 . .
HPI C25 C29 N24 .
HPI H25 C25 . .
HPI C26 C25 O27 .
HPI N28 C26 H281 .
HPI H282 N28 . .
HPI H281 N28 . .
HPI O27 C26 . .
HPI N24 C25 C22 .
HPI H24 N24 . .
HPI C22 N24 C08 .
HPI O23 C22 . .
HPI C08 C22 N09 .
HPI H08 C08 . .
HPI C07 C08 C04 .
HPI H071 C07 . .
HPI H072 C07 . .
HPI C04 C07 C05 .
HPI C03 C04 C02 .
HPI H03 C03 . .
HPI C02 C03 H02 .
HPI H02 C02 . .
HPI C05 C04 C06 .
HPI H05 C05 . .
HPI C06 C05 C01 .
HPI H06 C06 . .
HPI C01 C06 H01 .
HPI H01 C01 . .
HPI N09 C08 C10 .
HPI H09 N09 . .
HPI C10 N09 C11 .
HPI H10 C10 . .
HPI C19 C10 O20 .
HPI O21 C19 . .
HPI O20 C19 . .
HPI C11 C10 C12 .
HPI H111 C11 . .
HPI H112 C11 . .
HPI C12 C11 C13 .
HPI H121 C12 . .
HPI H122 C12 . .
HPI C13 C12 C18 .
HPI C18 C13 C17 .
HPI H18 C18 . .
HPI C17 C18 C16 .
HPI H17 C17 . .
HPI C16 C17 C15 .
HPI H16 C16 . .
HPI C15 C16 C14 .
HPI H15 C15 . .
HPI C14 C15 H14 .
HPI H14 C14 . END
HPI C01 C02 . ADD
HPI C13 C14 . 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
HPI C01 C02 double 1.390 0.020
HPI C01 C06 single 1.390 0.020
HPI H01 C01 single 1.083 0.020
HPI C02 C03 single 1.390 0.020
HPI H02 C02 single 1.083 0.020
HPI C03 C04 double 1.390 0.020
HPI H03 C03 single 1.083 0.020
HPI C05 C04 single 1.390 0.020
HPI C04 C07 single 1.511 0.020
HPI C06 C05 double 1.390 0.020
HPI H05 C05 single 1.083 0.020
HPI H06 C06 single 1.083 0.020
HPI C07 C08 single 1.524 0.020
HPI H071 C07 single 1.092 0.020
HPI H072 C07 single 1.092 0.020
HPI N09 C08 single 1.450 0.020
HPI C08 C22 single 1.500 0.020
HPI H08 C08 single 1.099 0.020
HPI C10 N09 single 1.450 0.020
HPI H09 N09 single 1.010 0.020
HPI C11 C10 single 1.524 0.020
HPI C19 C10 single 1.500 0.020
HPI H10 C10 single 1.099 0.020
HPI C12 C11 single 1.524 0.020
HPI H111 C11 single 1.092 0.020
HPI H112 C11 single 1.092 0.020
HPI C13 C12 single 1.511 0.020
HPI H121 C12 single 1.092 0.020
HPI H122 C12 single 1.092 0.020
HPI C13 C14 double 1.390 0.020
HPI C18 C13 single 1.390 0.020
HPI C14 C15 single 1.390 0.020
HPI H14 C14 single 1.083 0.020
HPI C15 C16 double 1.390 0.020
HPI H15 C15 single 1.083 0.020
HPI C16 C17 single 1.390 0.020
HPI H16 C16 single 1.083 0.020
HPI C17 C18 double 1.390 0.020
HPI H17 C17 single 1.083 0.020
HPI H18 C18 single 1.083 0.020
HPI O20 C19 deloc 1.250 0.020
HPI O21 C19 deloc 1.250 0.020
HPI O23 C22 double 1.220 0.020
HPI C22 N24 single 1.330 0.020
HPI N24 C25 single 1.450 0.020
HPI H24 N24 single 1.010 0.020
HPI C26 C25 single 1.500 0.020
HPI C25 C29 single 1.524 0.020
HPI H25 C25 single 1.099 0.020
HPI O27 C26 double 1.220 0.020
HPI N28 C26 single 1.332 0.020
HPI H281 N28 single 1.010 0.020
HPI H282 N28 single 1.010 0.020
HPI C29 C30 single 1.510 0.020
HPI H291 C29 single 1.092 0.020
HPI H292 C29 single 1.092 0.020
HPI O31 C30 deloc 1.250 0.020
HPI C30 O32 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
HPI O32 C30 O31 123.000 3.000
HPI O32 C30 C29 118.500 3.000
HPI O31 C30 C29 118.500 3.000
HPI C30 C29 H291 109.470 3.000
HPI C30 C29 H292 109.470 3.000
HPI C30 C29 C25 109.470 3.000
HPI H291 C29 H292 107.900 3.000
HPI H291 C29 C25 109.470 3.000
HPI H292 C29 C25 109.470 3.000
HPI C29 C25 H25 108.340 3.000
HPI C29 C25 C26 109.470 3.000
HPI C29 C25 N24 110.000 3.000
HPI H25 C25 C26 108.810 3.000
HPI H25 C25 N24 108.550 3.000
HPI C26 C25 N24 111.600 3.000
HPI C25 C26 N28 120.000 3.000
HPI C25 C26 O27 120.500 3.000
HPI N28 C26 O27 123.000 3.000
HPI C26 N28 H282 120.000 3.000
HPI C26 N28 H281 120.000 3.000
HPI H282 N28 H281 120.000 3.000
HPI C25 N24 H24 118.500 3.000
HPI C25 N24 C22 121.500 3.000
HPI H24 N24 C22 120.000 3.000
HPI N24 C22 O23 123.000 3.000
HPI N24 C22 C08 116.500 3.000
HPI O23 C22 C08 120.500 3.000
HPI C22 C08 H08 108.810 3.000
HPI C22 C08 C07 109.470 3.000
HPI C22 C08 N09 111.600 3.000
HPI H08 C08 C07 108.340 3.000
HPI H08 C08 N09 108.550 3.000
HPI C07 C08 N09 110.000 3.000
HPI C08 C07 H071 109.470 3.000
HPI C08 C07 H072 109.470 3.000
HPI C08 C07 C04 109.470 3.000
HPI H071 C07 H072 107.900 3.000
HPI H071 C07 C04 109.470 3.000
HPI H072 C07 C04 109.470 3.000
HPI C07 C04 C03 120.000 3.000
HPI C07 C04 C05 120.000 3.000
HPI C03 C04 C05 120.000 3.000
HPI C04 C03 H03 120.000 3.000
HPI C04 C03 C02 120.000 3.000
HPI H03 C03 C02 120.000 3.000
HPI C03 C02 H02 120.000 3.000
HPI C03 C02 C01 120.000 3.000
HPI H02 C02 C01 120.000 3.000
HPI C04 C05 H05 120.000 3.000
HPI C04 C05 C06 120.000 3.000
HPI H05 C05 C06 120.000 3.000
HPI C05 C06 H06 120.000 3.000
HPI C05 C06 C01 120.000 3.000
HPI H06 C06 C01 120.000 3.000
HPI C06 C01 H01 120.000 3.000
HPI C06 C01 C02 120.000 3.000
HPI H01 C01 C02 120.000 3.000
HPI C08 N09 H09 118.500 3.000
HPI C08 N09 C10 120.000 3.000
HPI H09 N09 C10 118.500 3.000
HPI N09 C10 H10 108.550 3.000
HPI N09 C10 C19 111.600 3.000
HPI N09 C10 C11 110.000 3.000
HPI H10 C10 C19 108.810 3.000
HPI H10 C10 C11 108.340 3.000
HPI C19 C10 C11 109.470 3.000
HPI C10 C19 O21 118.500 3.000
HPI C10 C19 O20 118.500 3.000
HPI O21 C19 O20 123.000 3.000
HPI C10 C11 H111 109.470 3.000
HPI C10 C11 H112 109.470 3.000
HPI C10 C11 C12 111.000 3.000
HPI H111 C11 H112 107.900 3.000
HPI H111 C11 C12 109.470 3.000
HPI H112 C11 C12 109.470 3.000
HPI C11 C12 H121 109.470 3.000
HPI C11 C12 H122 109.470 3.000
HPI C11 C12 C13 109.470 3.000
HPI H121 C12 H122 107.900 3.000
HPI H121 C12 C13 109.470 3.000
HPI H122 C12 C13 109.470 3.000
HPI C12 C13 C18 120.000 3.000
HPI C12 C13 C14 120.000 3.000
HPI C18 C13 C14 120.000 3.000
HPI C13 C18 H18 120.000 3.000
HPI C13 C18 C17 120.000 3.000
HPI H18 C18 C17 120.000 3.000
HPI C18 C17 H17 120.000 3.000
HPI C18 C17 C16 120.000 3.000
HPI H17 C17 C16 120.000 3.000
HPI C17 C16 H16 120.000 3.000
HPI C17 C16 C15 120.000 3.000
HPI H16 C16 C15 120.000 3.000
HPI C16 C15 H15 120.000 3.000
HPI C16 C15 C14 120.000 3.000
HPI H15 C15 C14 120.000 3.000
HPI C15 C14 H14 120.000 3.000
HPI C15 C14 C13 120.000 3.000
HPI H14 C14 C13 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
HPI var_1 O32 C30 C29 C25 0.022 20.000 3
HPI var_2 C30 C29 C25 N24 -64.976 20.000 3
HPI var_3 C29 C25 C26 O27 119.960 20.000 3
HPI CONST_1 C25 C26 N28 H281 180.000 0.000 0
HPI var_4 C29 C25 N24 C22 154.987 20.000 3
HPI CONST_2 C25 N24 C22 C08 180.000 0.000 0
HPI var_5 N24 C22 C08 N09 -179.976 20.000 3
HPI var_6 C22 C08 C07 C04 176.862 20.000 3
HPI var_7 C08 C07 C04 C05 -84.802 20.000 2
HPI CONST_3 C07 C04 C03 C02 180.000 0.000 0
HPI CONST_4 C04 C03 C02 C01 0.000 0.000 0
HPI CONST_5 C07 C04 C05 C06 180.000 0.000 0
HPI CONST_6 C04 C05 C06 C01 0.000 0.000 0
HPI CONST_7 C05 C06 C01 C02 0.000 0.000 0
HPI CONST_8 C06 C01 C02 C03 0.000 0.000 0
HPI var_8 C22 C08 N09 C10 -82.606 20.000 3
HPI var_9 C08 N09 C10 C11 157.004 20.000 3
HPI var_10 N09 C10 C19 O20 -25.788 20.000 3
HPI var_11 N09 C10 C11 C12 -64.972 20.000 3
HPI var_12 C10 C11 C12 C13 179.995 20.000 3
HPI var_13 C11 C12 C13 C18 -90.291 20.000 2
HPI CONST_9 C12 C13 C14 C15 180.000 0.000 0
HPI CONST_10 C12 C13 C18 C17 180.000 0.000 0
HPI CONST_11 C13 C18 C17 C16 0.000 0.000 0
HPI CONST_12 C18 C17 C16 C15 0.000 0.000 0
HPI CONST_13 C17 C16 C15 C14 0.000 0.000 0
HPI CONST_14 C16 C15 C14 C13 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
HPI chir_01 C08 C07 N09 C22 positiv
HPI chir_02 C10 N09 C11 C19 negativ
HPI chir_03 C25 N24 C26 C29 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
HPI plan-1 C01 0.020
HPI plan-1 C02 0.020
HPI plan-1 C06 0.020
HPI plan-1 H01 0.020
HPI plan-1 C03 0.020
HPI plan-1 C04 0.020
HPI plan-1 C05 0.020
HPI plan-1 H02 0.020
HPI plan-1 H03 0.020
HPI plan-1 C07 0.020
HPI plan-1 H05 0.020
HPI plan-1 H06 0.020
HPI plan-2 N09 0.020
HPI plan-2 C08 0.020
HPI plan-2 C10 0.020
HPI plan-2 H09 0.020
HPI plan-3 C13 0.020
HPI plan-3 C12 0.020
HPI plan-3 C14 0.020
HPI plan-3 C18 0.020
HPI plan-3 C15 0.020
HPI plan-3 C16 0.020
HPI plan-3 C17 0.020
HPI plan-3 H14 0.020
HPI plan-3 H15 0.020
HPI plan-3 H16 0.020
HPI plan-3 H17 0.020
HPI plan-3 H18 0.020
HPI plan-4 C19 0.020
HPI plan-4 C10 0.020
HPI plan-4 O20 0.020
HPI plan-4 O21 0.020
HPI plan-5 C22 0.020
HPI plan-5 C08 0.020
HPI plan-5 O23 0.020
HPI plan-5 N24 0.020
HPI plan-5 H24 0.020
HPI plan-6 N24 0.020
HPI plan-6 C22 0.020
HPI plan-6 C25 0.020
HPI plan-6 H24 0.020
HPI plan-7 C26 0.020
HPI plan-7 C25 0.020
HPI plan-7 O27 0.020
HPI plan-7 N28 0.020
HPI plan-7 H282 0.020
HPI plan-7 H281 0.020
HPI plan-8 N28 0.020
HPI plan-8 C26 0.020
HPI plan-8 H281 0.020
HPI plan-8 H282 0.020
HPI plan-9 C30 0.020
HPI plan-9 C29 0.020
HPI plan-9 O31 0.020
HPI plan-9 O32 0.020
# ------------------------------------------------------
|
