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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
HA2 HA2 '"6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PH' non-polymer 56 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HA2
#
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
HA2 O4 O OC -0.500 0.000 0.000 0.000
HA2 C22 C C 0.000 0.861 -0.205 -0.884
HA2 O5 O OC -0.500 2.061 0.145 -0.835
HA2 C21 C CH2 0.000 0.423 -0.939 -2.139
HA2 H211 H H 0.000 1.309 -1.330 -2.644
HA2 H212 H H 0.000 -0.088 -0.234 -2.798
HA2 C20 C CH2 0.000 -0.519 -2.091 -1.792
HA2 H201 H H 0.000 -0.746 -2.057 -0.725
HA2 H202 H H 0.000 -0.028 -3.037 -2.029
HA2 C19 C CH2 0.000 -1.812 -1.973 -2.593
HA2 H191 H H 0.000 -1.692 -2.491 -3.546
HA2 H192 H H 0.000 -2.025 -0.918 -2.777
HA2 C18 C CH2 0.000 -2.964 -2.598 -1.814
HA2 H181 H H 0.000 -2.560 -3.084 -0.924
HA2 H182 H H 0.000 -3.448 -3.344 -2.447
HA2 C17 C C 0.000 -3.979 -1.548 -1.402
HA2 O3 O O 0.000 -3.844 -0.368 -1.765
HA2 N3 N N 0.000 -5.013 -1.916 -0.614
HA2 O2 O OH1 0.000 -5.127 -3.189 -0.191
HA2 HA H H 0.000 -6.044 -3.469 -0.288
HA2 C16 C CH2 0.000 -6.019 -0.904 -0.192
HA2 H161 H H 0.000 -6.993 -1.201 -0.588
HA2 H162 H H 0.000 -5.735 0.061 -0.617
HA2 C15 C CH1 0.000 -6.099 -0.789 1.346
HA2 H15 H H 0.000 -6.545 0.180 1.611
HA2 N2 N NH2 0.000 -6.950 -1.864 1.860
HA2 H2N2 H H 0.000 -6.534 -2.696 2.259
HA2 H2N1 H H 0.000 -7.958 -1.779 1.820
HA2 C14 C CH2 0.000 -4.677 -0.884 1.974
HA2 H141 H H 0.000 -4.147 0.048 1.768
HA2 H142 H H 0.000 -4.147 -1.714 1.501
HA2 C11 C CR6 0.000 -4.742 -1.114 3.491
HA2 C12 C CR16 0.000 -4.951 -0.041 4.378
HA2 H12 H H 0.000 -5.108 0.959 3.993
HA2 C13 C CR16 0.000 -4.956 -0.272 5.770
HA2 H13 H H 0.000 -5.113 0.552 6.455
HA2 C10 C CR16 0.000 -4.553 -2.419 3.983
HA2 H10 H H 0.000 -4.400 -3.240 3.294
HA2 C9 C CR16 0.000 -4.562 -2.656 5.369
HA2 H9 H H 0.000 -4.420 -3.660 5.748
HA2 C8 C CR6 0.000 -4.757 -1.576 6.270
HA2 O1 O O2 0.000 -4.767 -1.816 7.681
HA2 C7 C CH2 0.000 -3.854 -2.687 8.348
HA2 H7C1 H H 0.000 -3.629 -2.265 9.330
HA2 H7C2 H H 0.000 -2.936 -2.742 7.759
HA2 C4 C CR6 0.000 -4.437 -4.082 8.514
HA2 C3 C CR16 0.000 -5.763 -4.374 8.114
HA2 H3 H H 0.000 -6.385 -3.605 7.675
HA2 C5 C CR16 0.000 -3.643 -5.099 9.070
HA2 H5 H H 0.000 -2.629 -4.875 9.375
HA2 C6 C CR16 0.000 -4.145 -6.406 9.237
HA2 H6 H H 0.000 -3.518 -7.182 9.659
HA2 C1 C CR16 0.000 -5.471 -6.695 8.849
HA2 H1 H H 0.000 -5.874 -7.692 8.978
HA2 C2 C CR16 0.000 -6.261 -5.678 8.294
HA2 H2 H H 0.000 -7.278 -5.901 7.997
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
HA2 O4 n/a C22 START
HA2 C22 O4 C21 .
HA2 O5 C22 . .
HA2 C21 C22 C20 .
HA2 H211 C21 . .
HA2 H212 C21 . .
HA2 C20 C21 C19 .
HA2 H201 C20 . .
HA2 H202 C20 . .
HA2 C19 C20 C18 .
HA2 H191 C19 . .
HA2 H192 C19 . .
HA2 C18 C19 C17 .
HA2 H181 C18 . .
HA2 H182 C18 . .
HA2 C17 C18 N3 .
HA2 O3 C17 . .
HA2 N3 C17 C16 .
HA2 O2 N3 HA .
HA2 HA O2 . .
HA2 C16 N3 C15 .
HA2 H161 C16 . .
HA2 H162 C16 . .
HA2 C15 C16 C14 .
HA2 H15 C15 . .
HA2 N2 C15 H2N1 .
HA2 H2N2 N2 . .
HA2 H2N1 N2 . .
HA2 C14 C15 C11 .
HA2 H141 C14 . .
HA2 H142 C14 . .
HA2 C11 C14 C10 .
HA2 C12 C11 C13 .
HA2 H12 C12 . .
HA2 C13 C12 H13 .
HA2 H13 C13 . .
HA2 C10 C11 C9 .
HA2 H10 C10 . .
HA2 C9 C10 C8 .
HA2 H9 C9 . .
HA2 C8 C9 O1 .
HA2 O1 C8 C7 .
HA2 C7 O1 C4 .
HA2 H7C1 C7 . .
HA2 H7C2 C7 . .
HA2 C4 C7 C5 .
HA2 C3 C4 H3 .
HA2 H3 C3 . .
HA2 C5 C4 C6 .
HA2 H5 C5 . .
HA2 C6 C5 C1 .
HA2 H6 C6 . .
HA2 C1 C6 C2 .
HA2 H1 C1 . .
HA2 C2 C1 H2 .
HA2 H2 C2 . END
HA2 C3 C2 . ADD
HA2 C8 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
HA2 C3 C2 single 1.390 0.020
HA2 C3 C4 double 1.390 0.020
HA2 C2 C1 double 1.390 0.020
HA2 C1 C6 single 1.390 0.020
HA2 C6 C5 double 1.390 0.020
HA2 C5 C4 single 1.390 0.020
HA2 C4 C7 single 1.511 0.020
HA2 C7 O1 single 1.426 0.020
HA2 O1 C8 single 1.370 0.020
HA2 C8 C13 single 1.390 0.020
HA2 C8 C9 double 1.390 0.020
HA2 C13 C12 double 1.390 0.020
HA2 C12 C11 single 1.390 0.020
HA2 C9 C10 single 1.390 0.020
HA2 C10 C11 double 1.390 0.020
HA2 C11 C14 single 1.511 0.020
HA2 C14 C15 single 1.524 0.020
HA2 N2 C15 single 1.450 0.020
HA2 C15 C16 single 1.524 0.020
HA2 C16 N3 single 1.455 0.020
HA2 O2 N3 single 1.392 0.020
HA2 N3 C17 single 1.330 0.020
HA2 O3 C17 double 1.220 0.020
HA2 C17 C18 single 1.510 0.020
HA2 C18 C19 single 1.524 0.020
HA2 C19 C20 single 1.524 0.020
HA2 C20 C21 single 1.524 0.020
HA2 C21 C22 single 1.510 0.020
HA2 O5 C22 deloc 1.250 0.020
HA2 C22 O4 deloc 1.250 0.020
HA2 H3 C3 single 1.083 0.020
HA2 H2 C2 single 1.083 0.020
HA2 H1 C1 single 1.083 0.020
HA2 H6 C6 single 1.083 0.020
HA2 H5 C5 single 1.083 0.020
HA2 H7C1 C7 single 1.092 0.020
HA2 H7C2 C7 single 1.092 0.020
HA2 H13 C13 single 1.083 0.020
HA2 H9 C9 single 1.083 0.020
HA2 H12 C12 single 1.083 0.020
HA2 H10 C10 single 1.083 0.020
HA2 H141 C14 single 1.092 0.020
HA2 H142 C14 single 1.092 0.020
HA2 H15 C15 single 1.099 0.020
HA2 H2N1 N2 single 1.010 0.020
HA2 H2N2 N2 single 1.010 0.020
HA2 H161 C16 single 1.092 0.020
HA2 H162 C16 single 1.092 0.020
HA2 HA O2 single 0.967 0.020
HA2 H181 C18 single 1.092 0.020
HA2 H182 C18 single 1.092 0.020
HA2 H191 C19 single 1.092 0.020
HA2 H192 C19 single 1.092 0.020
HA2 H201 C20 single 1.092 0.020
HA2 H202 C20 single 1.092 0.020
HA2 H211 C21 single 1.092 0.020
HA2 H212 C21 single 1.092 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
HA2 O4 C22 O5 123.000 3.000
HA2 O4 C22 C21 118.500 3.000
HA2 O5 C22 C21 118.500 3.000
HA2 C22 C21 H211 109.470 3.000
HA2 C22 C21 H212 109.470 3.000
HA2 C22 C21 C20 109.470 3.000
HA2 H211 C21 H212 107.900 3.000
HA2 H211 C21 C20 109.470 3.000
HA2 H212 C21 C20 109.470 3.000
HA2 C21 C20 H201 109.470 3.000
HA2 C21 C20 H202 109.470 3.000
HA2 C21 C20 C19 111.000 3.000
HA2 H201 C20 H202 107.900 3.000
HA2 H201 C20 C19 109.470 3.000
HA2 H202 C20 C19 109.470 3.000
HA2 C20 C19 H191 109.470 3.000
HA2 C20 C19 H192 109.470 3.000
HA2 C20 C19 C18 111.000 3.000
HA2 H191 C19 H192 107.900 3.000
HA2 H191 C19 C18 109.470 3.000
HA2 H192 C19 C18 109.470 3.000
HA2 C19 C18 H181 109.470 3.000
HA2 C19 C18 H182 109.470 3.000
HA2 C19 C18 C17 109.470 3.000
HA2 H181 C18 H182 107.900 3.000
HA2 H181 C18 C17 109.470 3.000
HA2 H182 C18 C17 109.470 3.000
HA2 C18 C17 O3 120.500 3.000
HA2 C18 C17 N3 116.500 3.000
HA2 O3 C17 N3 123.000 3.000
HA2 C17 N3 O2 120.000 3.000
HA2 C17 N3 C16 127.000 3.000
HA2 O2 N3 C16 120.000 3.000
HA2 N3 O2 HA 109.470 3.000
HA2 N3 C16 H161 109.470 3.000
HA2 N3 C16 H162 109.470 3.000
HA2 N3 C16 C15 105.000 3.000
HA2 H161 C16 H162 107.900 3.000
HA2 H161 C16 C15 109.470 3.000
HA2 H162 C16 C15 109.470 3.000
HA2 C16 C15 H15 108.340 3.000
HA2 C16 C15 N2 109.470 3.000
HA2 C16 C15 C14 109.470 3.000
HA2 H15 C15 N2 109.470 3.000
HA2 H15 C15 C14 108.340 3.000
HA2 N2 C15 C14 109.470 3.000
HA2 C15 N2 H2N2 120.000 3.000
HA2 C15 N2 H2N1 120.000 3.000
HA2 H2N2 N2 H2N1 120.000 3.000
HA2 C15 C14 H141 109.470 3.000
HA2 C15 C14 H142 109.470 3.000
HA2 C15 C14 C11 109.470 3.000
HA2 H141 C14 H142 107.900 3.000
HA2 H141 C14 C11 109.470 3.000
HA2 H142 C14 C11 109.470 3.000
HA2 C14 C11 C12 120.000 3.000
HA2 C14 C11 C10 120.000 3.000
HA2 C12 C11 C10 120.000 3.000
HA2 C11 C12 H12 120.000 3.000
HA2 C11 C12 C13 120.000 3.000
HA2 H12 C12 C13 120.000 3.000
HA2 C12 C13 H13 120.000 3.000
HA2 C12 C13 C8 120.000 3.000
HA2 H13 C13 C8 120.000 3.000
HA2 C11 C10 H10 120.000 3.000
HA2 C11 C10 C9 120.000 3.000
HA2 H10 C10 C9 120.000 3.000
HA2 C10 C9 H9 120.000 3.000
HA2 C10 C9 C8 120.000 3.000
HA2 H9 C9 C8 120.000 3.000
HA2 C9 C8 O1 120.000 3.000
HA2 C9 C8 C13 120.000 3.000
HA2 O1 C8 C13 120.000 3.000
HA2 C8 O1 C7 120.000 3.000
HA2 O1 C7 H7C1 109.470 3.000
HA2 O1 C7 H7C2 109.470 3.000
HA2 O1 C7 C4 109.470 3.000
HA2 H7C1 C7 H7C2 107.900 3.000
HA2 H7C1 C7 C4 109.470 3.000
HA2 H7C2 C7 C4 109.470 3.000
HA2 C7 C4 C3 120.000 3.000
HA2 C7 C4 C5 120.000 3.000
HA2 C3 C4 C5 120.000 3.000
HA2 C4 C3 H3 120.000 3.000
HA2 C4 C3 C2 120.000 3.000
HA2 H3 C3 C2 120.000 3.000
HA2 C4 C5 H5 120.000 3.000
HA2 C4 C5 C6 120.000 3.000
HA2 H5 C5 C6 120.000 3.000
HA2 C5 C6 H6 120.000 3.000
HA2 C5 C6 C1 120.000 3.000
HA2 H6 C6 C1 120.000 3.000
HA2 C6 C1 H1 120.000 3.000
HA2 C6 C1 C2 120.000 3.000
HA2 H1 C1 C2 120.000 3.000
HA2 C1 C2 H2 120.000 3.000
HA2 C1 C2 C3 120.000 3.000
HA2 H2 C2 C3 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
HA2 var_1 O4 C22 C21 C20 -40.835 20.000 3
HA2 var_2 C22 C21 C20 C19 126.201 20.000 3
HA2 var_3 C21 C20 C19 C18 -151.185 20.000 3
HA2 var_4 C20 C19 C18 C17 113.861 20.000 3
HA2 var_5 C19 C18 C17 N3 -174.986 20.000 3
HA2 CONST_1 C18 C17 N3 C16 180.000 0.000 0
HA2 var_6 C17 N3 O2 HA -135.855 20.000 1
HA2 var_7 C17 N3 C16 C15 -121.099 20.000 1
HA2 var_8 N3 C16 C15 C14 39.395 20.000 3
HA2 var_9 C16 C15 N2 H2N1 -79.736 20.000 1
HA2 var_10 C16 C15 C14 C11 -166.249 20.000 3
HA2 var_11 C15 C14 C11 C10 100.183 20.000 2
HA2 CONST_2 C14 C11 C12 C13 180.000 0.000 0
HA2 CONST_3 C11 C12 C13 C8 0.000 0.000 0
HA2 CONST_4 C14 C11 C10 C9 180.000 0.000 0
HA2 CONST_5 C11 C10 C9 C8 0.000 0.000 0
HA2 CONST_6 C10 C9 C8 O1 180.000 0.000 0
HA2 CONST_7 C9 C8 C13 C12 0.000 0.000 0
HA2 var_12 C9 C8 O1 C7 42.039 20.000 1
HA2 var_13 C8 O1 C7 C4 -94.466 20.000 1
HA2 var_14 O1 C7 C4 C5 175.744 20.000 2
HA2 CONST_8 C7 C4 C3 C2 180.000 0.000 0
HA2 CONST_9 C4 C3 C2 C1 0.000 0.000 0
HA2 CONST_10 C7 C4 C5 C6 180.000 0.000 0
HA2 CONST_11 C4 C5 C6 C1 0.000 0.000 0
HA2 CONST_12 C5 C6 C1 C2 0.000 0.000 0
HA2 CONST_13 C6 C1 C2 C3 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
HA2 chir_01 C15 C14 N2 C16 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
HA2 plan-1 C3 0.020
HA2 plan-1 C2 0.020
HA2 plan-1 C4 0.020
HA2 plan-1 H3 0.020
HA2 plan-1 C1 0.020
HA2 plan-1 C6 0.020
HA2 plan-1 C5 0.020
HA2 plan-1 H2 0.020
HA2 plan-1 H1 0.020
HA2 plan-1 H6 0.020
HA2 plan-1 H5 0.020
HA2 plan-1 C7 0.020
HA2 plan-2 C8 0.020
HA2 plan-2 O1 0.020
HA2 plan-2 C13 0.020
HA2 plan-2 C9 0.020
HA2 plan-2 C12 0.020
HA2 plan-2 C10 0.020
HA2 plan-2 C11 0.020
HA2 plan-2 H13 0.020
HA2 plan-2 H12 0.020
HA2 plan-2 H9 0.020
HA2 plan-2 H10 0.020
HA2 plan-2 C14 0.020
HA2 plan-3 N2 0.020
HA2 plan-3 C15 0.020
HA2 plan-3 H2N1 0.020
HA2 plan-3 H2N2 0.020
HA2 plan-4 N3 0.020
HA2 plan-4 C16 0.020
HA2 plan-4 O2 0.020
HA2 plan-4 C17 0.020
HA2 plan-5 C17 0.020
HA2 plan-5 N3 0.020
HA2 plan-5 O3 0.020
HA2 plan-5 C18 0.020
HA2 plan-6 C22 0.020
HA2 plan-6 C21 0.020
HA2 plan-6 O5 0.020
HA2 plan-6 O4 0.020
# ------------------------------------------------------
|
