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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
XX5 XX5 '"(S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLO' non-polymer 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XX5
#
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
XX5 CL28 CL CL 0.000 0.000 0.000 0.000
XX5 C27 C CR6 0.000 -0.259 1.212 1.193
XX5 C25 C CR16 0.000 -0.163 2.561 0.850
XX5 H25 H H 0.000 0.073 2.846 -0.168
XX5 C23 C CR6 0.000 -0.372 3.543 1.818
XX5 CL24 CL CL 0.000 -0.255 5.207 1.395
XX5 C22 C CR16 0.000 -0.676 3.177 3.130
XX5 H22 H H 0.000 -0.839 3.936 3.884
XX5 C26 C CR16 0.000 -0.563 0.846 2.505
XX5 H26 H H 0.000 -0.638 -0.200 2.775
XX5 C21 C CR6 0.000 -0.769 1.832 3.460
XX5 C20 C CH2 0.000 -1.096 1.438 4.875
XX5 H201 H H 0.000 -0.204 1.582 5.488
XX5 H202 H H 0.000 -1.375 0.382 4.883
XX5 N19 N NR5 0.000 -2.181 2.229 5.405
XX5 C18 C CR15 0.000 -2.050 3.413 6.075
XX5 H18 H H 0.000 -1.101 3.892 6.283
XX5 N17 N NRD5 0.000 -3.217 3.901 6.436
XX5 C16 C CR15 0.000 -4.134 2.988 5.978
XX5 H16 H H 0.000 -5.207 3.070 6.102
XX5 C15 C CR5 0.000 -3.502 1.972 5.352
XX5 C14 C CH2 0.000 -4.056 0.738 4.683
XX5 H141 H H 0.000 -3.384 0.476 3.863
XX5 H142 H H 0.000 -5.038 0.993 4.280
XX5 C10 C CH1 0.000 -4.188 -0.454 5.640
XX5 H10 H H 0.000 -3.308 -0.463 6.299
XX5 C11 C C 0.000 -5.428 -0.289 6.507
XX5 O13 O OC -0.500 -6.581 -0.187 6.032
XX5 O12 O OC -0.500 -5.210 -0.272 7.739
XX5 N9 N NH1 0.000 -4.222 -1.719 4.907
XX5 HN9 H H 0.000 -4.186 -1.793 3.900
XX5 C4 C CH1 0.000 -4.312 -2.846 5.798
XX5 HC4 H H 0.000 -5.197 -2.664 6.424
XX5 C2 C C 0.000 -3.137 -2.946 6.757
XX5 O3 O OC -0.500 -3.427 -3.394 7.889
XX5 O1 O OC -0.500 -1.964 -2.654 6.435
XX5 C5 C CH2 0.000 -4.588 -4.159 5.050
XX5 HC51 H H 0.000 -4.747 -4.905 5.832
XX5 HC52 H H 0.000 -3.662 -4.384 4.517
XX5 C6 C CH1 0.000 -5.774 -4.187 4.061
XX5 HC6 H H 0.000 -5.867 -5.209 3.668
XX5 C8 C CH3 0.000 -5.613 -3.237 2.876
XX5 HC83 H H 0.000 -4.845 -3.593 2.240
XX5 HC82 H H 0.000 -6.523 -3.188 2.336
XX5 HC81 H H 0.000 -5.360 -2.271 3.229
XX5 C7 C CH3 0.000 -7.067 -3.847 4.813
XX5 HC73 H H 0.000 -7.004 -2.863 5.201
XX5 HC72 H H 0.000 -7.891 -3.912 4.151
XX5 HC71 H H 0.000 -7.204 -4.531 5.611
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
XX5 CL28 n/a C27 START
XX5 C27 CL28 C26 .
XX5 C25 C27 C23 .
XX5 H25 C25 . .
XX5 C23 C25 C22 .
XX5 CL24 C23 . .
XX5 C22 C23 H22 .
XX5 H22 C22 . .
XX5 C26 C27 C21 .
XX5 H26 C26 . .
XX5 C21 C26 C20 .
XX5 C20 C21 N19 .
XX5 H201 C20 . .
XX5 H202 C20 . .
XX5 N19 C20 C15 .
XX5 C18 N19 N17 .
XX5 H18 C18 . .
XX5 N17 C18 C16 .
XX5 C16 N17 H16 .
XX5 H16 C16 . .
XX5 C15 N19 C14 .
XX5 C14 C15 C10 .
XX5 H141 C14 . .
XX5 H142 C14 . .
XX5 C10 C14 N9 .
XX5 H10 C10 . .
XX5 C11 C10 O12 .
XX5 O13 C11 . .
XX5 O12 C11 . .
XX5 N9 C10 C4 .
XX5 HN9 N9 . .
XX5 C4 N9 C5 .
XX5 HC4 C4 . .
XX5 C2 C4 O1 .
XX5 O3 C2 . .
XX5 O1 C2 . .
XX5 C5 C4 C6 .
XX5 HC51 C5 . .
XX5 HC52 C5 . .
XX5 C6 C5 C7 .
XX5 HC6 C6 . .
XX5 C8 C6 HC81 .
XX5 HC83 C8 . .
XX5 HC82 C8 . .
XX5 HC81 C8 . .
XX5 C7 C6 HC71 .
XX5 HC73 C7 . .
XX5 HC72 C7 . .
XX5 HC71 C7 . END
XX5 C15 C16 . ADD
XX5 C21 C22 . 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
XX5 O1 C2 deloc 1.250 0.020
XX5 O3 C2 deloc 1.250 0.020
XX5 C2 C4 single 1.500 0.020
XX5 C5 C4 single 1.524 0.020
XX5 C4 N9 single 1.450 0.020
XX5 HC4 C4 single 1.099 0.020
XX5 C6 C5 single 1.524 0.020
XX5 HC51 C5 single 1.092 0.020
XX5 HC52 C5 single 1.092 0.020
XX5 C7 C6 single 1.524 0.020
XX5 C8 C6 single 1.524 0.020
XX5 HC6 C6 single 1.099 0.020
XX5 HC71 C7 single 1.059 0.020
XX5 HC72 C7 single 1.059 0.020
XX5 HC73 C7 single 1.059 0.020
XX5 HC81 C8 single 1.059 0.020
XX5 HC82 C8 single 1.059 0.020
XX5 HC83 C8 single 1.059 0.020
XX5 N9 C10 single 1.450 0.020
XX5 HN9 N9 single 1.010 0.020
XX5 C11 C10 single 1.500 0.020
XX5 C10 C14 single 1.524 0.020
XX5 H10 C10 single 1.099 0.020
XX5 O12 C11 deloc 1.250 0.020
XX5 O13 C11 deloc 1.250 0.020
XX5 C14 C15 single 1.510 0.020
XX5 H141 C14 single 1.092 0.020
XX5 H142 C14 single 1.092 0.020
XX5 C15 C16 double 1.387 0.020
XX5 C15 N19 single 1.337 0.020
XX5 C16 N17 single 1.350 0.020
XX5 H16 C16 single 1.083 0.020
XX5 N17 C18 double 1.350 0.020
XX5 C18 N19 single 1.337 0.020
XX5 H18 C18 single 1.083 0.020
XX5 N19 C20 single 1.462 0.020
XX5 C20 C21 single 1.511 0.020
XX5 H201 C20 single 1.092 0.020
XX5 H202 C20 single 1.092 0.020
XX5 C21 C22 double 1.390 0.020
XX5 C21 C26 single 1.390 0.020
XX5 C22 C23 single 1.390 0.020
XX5 H22 C22 single 1.083 0.020
XX5 CL24 C23 single 1.795 0.020
XX5 C23 C25 double 1.390 0.020
XX5 C25 C27 single 1.390 0.020
XX5 H25 C25 single 1.083 0.020
XX5 C26 C27 double 1.390 0.020
XX5 H26 C26 single 1.083 0.020
XX5 C27 CL28 single 1.795 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
XX5 CL28 C27 C25 120.000 3.000
XX5 CL28 C27 C26 120.000 3.000
XX5 C25 C27 C26 120.000 3.000
XX5 C27 C25 H25 120.000 3.000
XX5 C27 C25 C23 120.000 3.000
XX5 H25 C25 C23 120.000 3.000
XX5 C25 C23 CL24 120.000 3.000
XX5 C25 C23 C22 120.000 3.000
XX5 CL24 C23 C22 120.000 3.000
XX5 C23 C22 H22 120.000 3.000
XX5 C23 C22 C21 120.000 3.000
XX5 H22 C22 C21 120.000 3.000
XX5 C27 C26 H26 120.000 3.000
XX5 C27 C26 C21 120.000 3.000
XX5 H26 C26 C21 120.000 3.000
XX5 C26 C21 C20 120.000 3.000
XX5 C26 C21 C22 120.000 3.000
XX5 C20 C21 C22 120.000 3.000
XX5 C21 C20 H201 109.470 3.000
XX5 C21 C20 H202 109.470 3.000
XX5 C21 C20 N19 109.500 3.000
XX5 H201 C20 H202 107.900 3.000
XX5 H201 C20 N19 109.500 3.000
XX5 H202 C20 N19 109.500 3.000
XX5 C20 N19 C18 126.000 3.000
XX5 C20 N19 C15 126.000 3.000
XX5 C18 N19 C15 108.000 3.000
XX5 N19 C18 H18 126.000 3.000
XX5 N19 C18 N17 108.000 3.000
XX5 H18 C18 N17 126.000 3.000
XX5 C18 N17 C16 108.000 3.000
XX5 N17 C16 H16 126.000 3.000
XX5 N17 C16 C15 108.000 3.000
XX5 H16 C16 C15 126.000 3.000
XX5 N19 C15 C14 126.000 3.000
XX5 N19 C15 C16 108.000 3.000
XX5 C14 C15 C16 126.000 3.000
XX5 C15 C14 H141 109.470 3.000
XX5 C15 C14 H142 109.470 3.000
XX5 C15 C14 C10 109.470 3.000
XX5 H141 C14 H142 107.900 3.000
XX5 H141 C14 C10 109.470 3.000
XX5 H142 C14 C10 109.470 3.000
XX5 C14 C10 H10 108.340 3.000
XX5 C14 C10 C11 109.470 3.000
XX5 C14 C10 N9 110.000 3.000
XX5 H10 C10 C11 108.810 3.000
XX5 H10 C10 N9 108.550 3.000
XX5 C11 C10 N9 111.600 3.000
XX5 C10 C11 O13 118.500 3.000
XX5 C10 C11 O12 118.500 3.000
XX5 O13 C11 O12 123.000 3.000
XX5 C10 N9 HN9 118.500 3.000
XX5 C10 N9 C4 120.000 3.000
XX5 HN9 N9 C4 118.500 3.000
XX5 N9 C4 HC4 108.550 3.000
XX5 N9 C4 C2 111.600 3.000
XX5 N9 C4 C5 110.000 3.000
XX5 HC4 C4 C2 108.810 3.000
XX5 HC4 C4 C5 108.340 3.000
XX5 C2 C4 C5 109.470 3.000
XX5 C4 C2 O3 118.500 3.000
XX5 C4 C2 O1 118.500 3.000
XX5 O3 C2 O1 123.000 3.000
XX5 C4 C5 HC51 109.470 3.000
XX5 C4 C5 HC52 109.470 3.000
XX5 C4 C5 C6 111.000 3.000
XX5 HC51 C5 HC52 107.900 3.000
XX5 HC51 C5 C6 109.470 3.000
XX5 HC52 C5 C6 109.470 3.000
XX5 C5 C6 HC6 108.340 3.000
XX5 C5 C6 C8 111.000 3.000
XX5 C5 C6 C7 111.000 3.000
XX5 HC6 C6 C8 108.340 3.000
XX5 HC6 C6 C7 108.340 3.000
XX5 C8 C6 C7 111.000 3.000
XX5 C6 C8 HC83 109.470 3.000
XX5 C6 C8 HC82 109.470 3.000
XX5 C6 C8 HC81 109.470 3.000
XX5 HC83 C8 HC82 109.470 3.000
XX5 HC83 C8 HC81 109.470 3.000
XX5 HC82 C8 HC81 109.470 3.000
XX5 C6 C7 HC73 109.470 3.000
XX5 C6 C7 HC72 109.470 3.000
XX5 C6 C7 HC71 109.470 3.000
XX5 HC73 C7 HC72 109.470 3.000
XX5 HC73 C7 HC71 109.470 3.000
XX5 HC72 C7 HC71 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
XX5 CONST_1 CL28 C27 C25 C23 180.000 0.000 0
XX5 CONST_2 C27 C25 C23 C22 0.000 0.000 0
XX5 CONST_3 C25 C23 C22 C21 0.000 0.000 0
XX5 CONST_4 CL28 C27 C26 C21 180.000 0.000 0
XX5 CONST_5 C27 C26 C21 C20 180.000 0.000 0
XX5 CONST_6 C26 C21 C22 C23 0.000 0.000 0
XX5 var_1 C26 C21 C20 N19 -135.084 20.000 2
XX5 var_2 C21 C20 N19 C15 89.995 20.000 1
XX5 CONST_7 C20 N19 C18 N17 180.000 0.000 0
XX5 CONST_8 N19 C18 N17 C16 0.000 0.000 0
XX5 CONST_9 C18 N17 C16 C15 0.000 0.000 0
XX5 CONST_10 C20 N19 C15 C14 0.000 0.000 0
XX5 CONST_11 N19 C15 C16 N17 0.000 0.000 0
XX5 var_3 N19 C15 C14 C10 89.964 20.000 2
XX5 var_4 C15 C14 C10 N9 -158.187 20.000 3
XX5 var_5 C14 C10 C11 O12 -121.437 20.000 3
XX5 var_6 C14 C10 N9 C4 178.566 20.000 3
XX5 var_7 C10 N9 C4 C5 170.270 20.000 3
XX5 var_8 N9 C4 C2 O1 -36.811 20.000 3
XX5 var_9 N9 C4 C5 C6 -51.416 20.000 3
XX5 var_10 C4 C5 C6 C7 -59.102 20.000 3
XX5 var_11 C5 C6 C8 HC81 -50.440 20.000 3
XX5 var_12 C5 C6 C7 HC71 -57.200 20.000 3
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
XX5 chir_01 C4 C2 C5 N9 positiv
XX5 chir_02 C6 C5 C7 C8 negativ
XX5 chir_03 C10 N9 C11 C14 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
XX5 plan-1 C2 0.020
XX5 plan-1 O1 0.020
XX5 plan-1 O3 0.020
XX5 plan-1 C4 0.020
XX5 plan-2 N9 0.020
XX5 plan-2 C4 0.020
XX5 plan-2 C10 0.020
XX5 plan-2 HN9 0.020
XX5 plan-3 C11 0.020
XX5 plan-3 C10 0.020
XX5 plan-3 O12 0.020
XX5 plan-3 O13 0.020
XX5 plan-4 C15 0.020
XX5 plan-4 C14 0.020
XX5 plan-4 C16 0.020
XX5 plan-4 N19 0.020
XX5 plan-4 N17 0.020
XX5 plan-4 C18 0.020
XX5 plan-4 H16 0.020
XX5 plan-4 H18 0.020
XX5 plan-4 C20 0.020
XX5 plan-5 C21 0.020
XX5 plan-5 C20 0.020
XX5 plan-5 C22 0.020
XX5 plan-5 C26 0.020
XX5 plan-5 C23 0.020
XX5 plan-5 C25 0.020
XX5 plan-5 C27 0.020
XX5 plan-5 H22 0.020
XX5 plan-5 CL24 0.020
XX5 plan-5 H25 0.020
XX5 plan-5 H26 0.020
XX5 plan-5 CL28 0.020
# ------------------------------------------------------
|
