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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
X39 X39 '4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYR' non-polymer 48 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X39
#
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
X39 CL1 CL CL 0.000 0.000 0.000 0.000
X39 C18 C CR6 0.000 -1.550 -0.625 -0.472
X39 C17 C CR16 0.000 -2.061 -1.750 0.151
X39 H17 H H 0.000 -1.494 -2.241 0.932
X39 C16 C CR16 0.000 -3.294 -2.248 -0.224
X39 H16 H H 0.000 -3.694 -3.129 0.263
X39 C20 C CR16 0.000 -2.273 0.001 -1.470
X39 H20 H H 0.000 -1.875 0.883 -1.955
X39 C21 C CR16 0.000 -3.504 -0.501 -1.849
X39 H21 H H 0.000 -4.068 -0.015 -2.636
X39 C15 C CR6 0.000 -4.017 -1.622 -1.223
X39 C14 C CH2 0.000 -5.362 -2.165 -1.632
X39 H141 H H 0.000 -5.378 -3.246 -1.482
X39 H142 H H 0.000 -5.537 -1.942 -2.687
X39 N13 N NH1 0.000 -6.409 -1.541 -0.819
X39 H13 H H 0.000 -6.163 -0.860 -0.115
X39 C11 C C 0.000 -7.700 -1.875 -1.011
X39 O12 O O 0.000 -7.995 -2.693 -1.856
X39 C4 C CT 0.000 -8.776 -1.233 -0.175
X39 N5 N NH2 0.000 -8.269 -0.997 1.183
X39 H52N H H 0.000 -8.726 -1.426 1.976
X39 H51N H H 0.000 -7.462 -0.405 1.327
X39 C3 C CH2 0.000 -9.996 -2.158 -0.112
X39 H31C H H 0.000 -9.718 -3.095 0.374
X39 H32C H H 0.000 -10.349 -2.365 -1.125
X39 C2 C CH2 0.000 -11.108 -1.475 0.688
X39 H22C H H 0.000 -10.758 -1.283 1.704
X39 H21C H H 0.000 -11.983 -2.128 0.723
X39 C9 C CH2 0.000 -9.189 0.100 -0.805
X39 H91C H H 0.000 -9.530 -0.071 -1.829
X39 H92C H H 0.000 -8.335 0.779 -0.816
X39 C10 C CH2 0.000 -10.324 0.717 0.015
X39 H101 H H 0.000 -10.629 1.662 -0.440
X39 H102 H H 0.000 -9.977 0.901 1.034
X39 N1 N NT 0.000 -11.467 -0.206 0.044
X39 C22 C CR6 0.000 -12.557 0.375 0.667
X39 C31 C CR56 0.000 -13.072 1.602 0.220
X39 C30 C CR15 0.000 -12.738 2.535 -0.854
X39 H30 H H 0.000 -11.935 2.432 -1.573
X39 C29 C CR15 0.000 -13.620 3.546 -0.778
X39 H29 H H 0.000 -13.640 4.405 -1.436
X39 N27 N NR15 0.000 -14.490 3.326 0.258
X39 H27 H H 0.000 -15.268 3.961 0.529
X39 C26 C CR56 0.000 -14.185 2.149 0.884
X39 N25 N NRD6 0.000 -14.700 1.484 1.917
X39 C24 C CR16 0.000 -14.181 0.339 2.305
X39 H24 H H 0.000 -14.626 -0.172 3.150
X39 N23 N NRD6 0.000 -13.140 -0.212 1.707
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
X39 CL1 n/a C18 START
X39 C18 CL1 C20 .
X39 C17 C18 C16 .
X39 H17 C17 . .
X39 C16 C17 H16 .
X39 H16 C16 . .
X39 C20 C18 C21 .
X39 H20 C20 . .
X39 C21 C20 C15 .
X39 H21 C21 . .
X39 C15 C21 C14 .
X39 C14 C15 N13 .
X39 H141 C14 . .
X39 H142 C14 . .
X39 N13 C14 C11 .
X39 H13 N13 . .
X39 C11 N13 C4 .
X39 O12 C11 . .
X39 C4 C11 C9 .
X39 N5 C4 H51N .
X39 H52N N5 . .
X39 H51N N5 . .
X39 C3 C4 C2 .
X39 H31C C3 . .
X39 H32C C3 . .
X39 C2 C3 H21C .
X39 H22C C2 . .
X39 H21C C2 . .
X39 C9 C4 C10 .
X39 H91C C9 . .
X39 H92C C9 . .
X39 C10 C9 N1 .
X39 H101 C10 . .
X39 H102 C10 . .
X39 N1 C10 C22 .
X39 C22 N1 C31 .
X39 C31 C22 C26 .
X39 C30 C31 C29 .
X39 H30 C30 . .
X39 C29 C30 N27 .
X39 H29 C29 . .
X39 N27 C29 H27 .
X39 H27 N27 . .
X39 C26 C31 N25 .
X39 N25 C26 C24 .
X39 C24 N25 N23 .
X39 H24 C24 . .
X39 N23 C24 . END
X39 N1 C2 . ADD
X39 C15 C16 . ADD
X39 C22 N23 . ADD
X39 C26 N27 . 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
X39 N1 C2 single 1.469 0.020
X39 N1 C10 single 1.469 0.020
X39 C22 N1 single 1.405 0.020
X39 C2 C3 single 1.524 0.020
X39 C3 C4 single 1.524 0.020
X39 N5 C4 single 1.462 0.020
X39 C9 C4 single 1.524 0.020
X39 C4 C11 single 1.507 0.020
X39 C10 C9 single 1.524 0.020
X39 O12 C11 double 1.220 0.020
X39 C11 N13 single 1.330 0.020
X39 N13 C14 single 1.450 0.020
X39 C14 C15 single 1.511 0.020
X39 C15 C16 single 1.390 0.020
X39 C15 C21 double 1.390 0.020
X39 C16 C17 double 1.390 0.020
X39 C17 C18 single 1.390 0.020
X39 C18 CL1 single 1.795 0.020
X39 C20 C18 double 1.390 0.020
X39 C21 C20 single 1.390 0.020
X39 C22 N23 single 1.350 0.020
X39 C31 C22 double 1.490 0.020
X39 N23 C24 double 1.337 0.020
X39 C24 N25 single 1.337 0.020
X39 N25 C26 double 1.355 0.020
X39 C26 N27 single 1.340 0.020
X39 C26 C31 single 1.490 0.020
X39 N27 C29 single 1.350 0.020
X39 C29 C30 double 1.380 0.020
X39 C30 C31 single 1.440 0.020
X39 H21C C2 single 1.092 0.020
X39 H22C C2 single 1.092 0.020
X39 H101 C10 single 1.092 0.020
X39 H102 C10 single 1.092 0.020
X39 H31C C3 single 1.092 0.020
X39 H32C C3 single 1.092 0.020
X39 H51N N5 single 1.010 0.020
X39 H52N N5 single 1.010 0.020
X39 H91C C9 single 1.092 0.020
X39 H92C C9 single 1.092 0.020
X39 H13 N13 single 1.010 0.020
X39 H141 C14 single 1.092 0.020
X39 H142 C14 single 1.092 0.020
X39 H16 C16 single 1.083 0.020
X39 H21 C21 single 1.083 0.020
X39 H17 C17 single 1.083 0.020
X39 H20 C20 single 1.083 0.020
X39 H24 C24 single 1.083 0.020
X39 H27 N27 single 1.040 0.020
X39 H29 C29 single 1.083 0.020
X39 H30 C30 single 1.083 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
X39 CL1 C18 C17 120.000 3.000
X39 CL1 C18 C20 120.000 3.000
X39 C17 C18 C20 120.000 3.000
X39 C18 C17 H17 120.000 3.000
X39 C18 C17 C16 120.000 3.000
X39 H17 C17 C16 120.000 3.000
X39 C17 C16 H16 120.000 3.000
X39 C17 C16 C15 120.000 3.000
X39 H16 C16 C15 120.000 3.000
X39 C18 C20 H20 120.000 3.000
X39 C18 C20 C21 120.000 3.000
X39 H20 C20 C21 120.000 3.000
X39 C20 C21 H21 120.000 3.000
X39 C20 C21 C15 120.000 3.000
X39 H21 C21 C15 120.000 3.000
X39 C21 C15 C14 120.000 3.000
X39 C21 C15 C16 120.000 3.000
X39 C14 C15 C16 120.000 3.000
X39 C15 C14 H141 109.470 3.000
X39 C15 C14 H142 109.470 3.000
X39 C15 C14 N13 109.500 3.000
X39 H141 C14 H142 107.900 3.000
X39 H141 C14 N13 109.470 3.000
X39 H142 C14 N13 109.470 3.000
X39 C14 N13 H13 118.500 3.000
X39 C14 N13 C11 121.500 3.000
X39 H13 N13 C11 120.000 3.000
X39 N13 C11 O12 123.000 3.000
X39 N13 C11 C4 116.500 3.000
X39 O12 C11 C4 120.500 3.000
X39 C11 C4 C3 109.470 3.000
X39 C11 C4 N5 109.500 3.000
X39 C11 C4 C9 109.470 3.000
X39 C3 C4 N5 109.500 3.000
X39 C3 C4 C9 111.000 3.000
X39 N5 C4 C9 109.500 3.000
X39 C4 C3 H31C 109.470 3.000
X39 C4 C3 H32C 109.470 3.000
X39 C4 C3 C2 111.000 3.000
X39 H31C C3 H32C 107.900 3.000
X39 H31C C3 C2 109.470 3.000
X39 H32C C3 C2 109.470 3.000
X39 C3 C2 H22C 109.470 3.000
X39 C3 C2 H21C 109.470 3.000
X39 C3 C2 N1 109.470 3.000
X39 H22C C2 H21C 107.900 3.000
X39 H22C C2 N1 109.470 3.000
X39 H21C C2 N1 109.470 3.000
X39 C4 N5 H52N 120.000 3.000
X39 C4 N5 H51N 120.000 3.000
X39 H52N N5 H51N 120.000 3.000
X39 C4 C9 H91C 109.470 3.000
X39 C4 C9 H92C 109.470 3.000
X39 C4 C9 C10 111.000 3.000
X39 H91C C9 H92C 107.900 3.000
X39 H91C C9 C10 109.470 3.000
X39 H92C C9 C10 109.470 3.000
X39 C9 C10 H101 109.470 3.000
X39 C9 C10 H102 109.470 3.000
X39 C9 C10 N1 109.470 3.000
X39 H101 C10 H102 107.900 3.000
X39 H101 C10 N1 109.470 3.000
X39 H102 C10 N1 109.470 3.000
X39 C10 N1 C22 109.500 3.000
X39 C10 N1 C2 109.470 3.000
X39 C22 N1 C2 109.500 3.000
X39 N1 C22 C31 120.000 3.000
X39 N1 C22 N23 120.000 3.000
X39 C31 C22 N23 120.000 3.000
X39 C22 C31 C30 132.000 3.000
X39 C22 C31 C26 120.000 3.000
X39 C30 C31 C26 120.000 3.000
X39 C31 C30 H30 108.000 3.000
X39 C31 C30 C29 108.000 3.000
X39 H30 C30 C29 126.000 3.000
X39 C30 C29 H29 126.000 3.000
X39 C30 C29 N27 108.000 3.000
X39 H29 C29 N27 126.000 3.000
X39 C29 N27 H27 126.000 3.000
X39 C29 N27 C26 108.000 3.000
X39 H27 N27 C26 126.000 3.000
X39 C31 C26 N25 120.000 3.000
X39 C31 C26 N27 108.000 3.000
X39 N25 C26 N27 132.000 3.000
X39 C26 N25 C24 120.000 3.000
X39 N25 C24 H24 120.000 3.000
X39 N25 C24 N23 120.000 3.000
X39 H24 C24 N23 120.000 3.000
X39 C24 N23 C22 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
X39 CONST_1 CL1 C18 C17 C16 180.000 0.000 0
X39 CONST_2 C18 C17 C16 C15 0.000 0.000 0
X39 CONST_3 CL1 C18 C20 C21 180.000 0.000 0
X39 CONST_4 C18 C20 C21 C15 0.000 0.000 0
X39 CONST_5 C20 C21 C15 C14 180.000 0.000 0
X39 CONST_6 C21 C15 C16 C17 0.000 0.000 0
X39 var_1 C21 C15 C14 N13 -90.308 20.000 2
X39 var_2 C15 C14 N13 C11 179.981 20.000 3
X39 CONST_7 C14 N13 C11 C4 180.000 0.000 0
X39 var_3 N13 C11 C4 C9 85.322 20.000 1
X39 var_4 C11 C4 C3 C2 180.000 20.000 1
X39 var_5 C4 C3 C2 N1 60.000 20.000 3
X39 var_6 C11 C4 N5 H51N 59.876 20.000 1
X39 var_7 C11 C4 C9 C10 180.000 20.000 1
X39 var_8 C4 C9 C10 N1 -60.000 20.000 3
X39 var_9 C9 C10 N1 C22 180.000 20.000 1
X39 var_10 C10 N1 C2 C3 -60.000 20.000 1
X39 var_11 C10 N1 C22 C31 55.537 20.000 1
X39 CONST_8 N1 C22 N23 C24 180.000 0.000 0
X39 CONST_9 N1 C22 C31 C26 180.000 0.000 0
X39 CONST_10 C22 C31 C30 C29 180.000 0.000 0
X39 CONST_11 C31 C30 C29 N27 0.000 0.000 0
X39 CONST_12 C30 C29 N27 C26 0.000 0.000 0
X39 CONST_13 C22 C31 C26 N25 0.000 0.000 0
X39 CONST_14 C31 C26 N27 C29 0.000 0.000 0
X39 CONST_15 C31 C26 N25 C24 0.000 0.000 0
X39 CONST_16 C26 N25 C24 N23 0.000 0.000 0
X39 CONST_17 N25 C24 N23 C22 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
X39 chir_01 N1 C2 C10 C22 positiv
X39 chir_02 C4 C3 N5 C9 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
X39 plan-1 N5 0.020
X39 plan-1 C4 0.020
X39 plan-1 H51N 0.020
X39 plan-1 H52N 0.020
X39 plan-2 C11 0.020
X39 plan-2 C4 0.020
X39 plan-2 O12 0.020
X39 plan-2 N13 0.020
X39 plan-2 H13 0.020
X39 plan-3 N13 0.020
X39 plan-3 C11 0.020
X39 plan-3 C14 0.020
X39 plan-3 H13 0.020
X39 plan-4 C15 0.020
X39 plan-4 C14 0.020
X39 plan-4 C16 0.020
X39 plan-4 C21 0.020
X39 plan-4 C17 0.020
X39 plan-4 C18 0.020
X39 plan-4 C20 0.020
X39 plan-4 H16 0.020
X39 plan-4 H17 0.020
X39 plan-4 CL1 0.020
X39 plan-4 H20 0.020
X39 plan-4 H21 0.020
X39 plan-5 C22 0.020
X39 plan-5 N1 0.020
X39 plan-5 N23 0.020
X39 plan-5 C31 0.020
X39 plan-5 C24 0.020
X39 plan-5 N25 0.020
X39 plan-5 H24 0.020
X39 plan-5 C26 0.020
X39 plan-5 N27 0.020
X39 plan-5 C29 0.020
X39 plan-5 C30 0.020
X39 plan-5 H27 0.020
X39 plan-5 H29 0.020
X39 plan-5 H30 0.020
# ------------------------------------------------------
|
