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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
G15 G15 '5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G15
#
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
G15 CL CL CL 0.000 0.000 0.000 0.000
G15 C10 C CR5 0.000 -1.202 -0.615 -1.054
G15 C9 C CR15 0.000 -1.729 -0.014 -2.176
G15 H9 H H 0.000 -1.430 0.962 -2.536
G15 C5 C CR15 0.000 -2.715 -0.829 -2.806
G15 H5 H H 0.000 -3.252 -0.542 -3.702
G15 S6 S S2 0.000 -1.894 -2.156 -0.765
G15 C2 C CR5 0.000 -2.906 -2.027 -2.144
G15 C1 C CR5 0.000 -3.799 -3.064 -2.488
G15 N3 N NR15 0.000 -4.630 -3.032 -3.564
G15 H3 H H 0.000 -4.689 -2.241 -4.237
G15 N2 N NRD5 0.000 -5.363 -4.153 -3.646
G15 N1 N NRD5 0.000 -3.961 -4.195 -1.839
G15 C7 C CR5 0.000 -4.901 -4.768 -2.594
G15 S11 S ST 0.000 -5.517 -6.368 -2.162
G15 O14 O OS 0.000 -6.598 -6.691 -3.072
G15 O15 O OS 0.000 -4.369 -7.247 -2.052
G15 N13 N NH1 0.000 -6.154 -6.087 -0.608
G15 H13 H H 0.000 -5.794 -6.599 0.185
G15 C16 C CH1 0.000 -7.230 -5.099 -0.418
G15 H16 H H 0.000 -7.519 -4.633 -1.370
G15 C18 C CH2 0.000 -8.432 -5.715 0.288
G15 H181 H H 0.000 -8.538 -6.778 0.063
G15 H182 H H 0.000 -9.361 -5.198 0.040
G15 C21 C CH2 0.000 -8.131 -5.537 1.766
G15 H212 H H 0.000 -7.585 -6.385 2.185
G15 H211 H H 0.000 -9.032 -5.359 2.356
G15 C17 C C 0.000 -6.714 -4.075 0.562
G15 O20 O O 0.000 -5.902 -3.200 0.295
G15 N19 N N 0.000 -7.293 -4.360 1.797
G15 C22 C CH1 0.000 -6.991 -3.681 3.039
G15 H22 H H 0.000 -6.260 -2.882 2.857
G15 C24 C CH3 0.000 -8.225 -3.105 3.693
G15 H243 H H 0.000 -8.085 -2.068 3.852
G15 H242 H H 0.000 -9.060 -3.258 3.062
G15 H241 H H 0.000 -8.387 -3.587 4.621
G15 C23 C C 0.000 -6.374 -4.747 3.909
G15 O26 O O 0.000 -7.088 -5.378 4.692
G15 N25 N N 0.000 -5.004 -4.955 3.760
G15 C28 C CH2 0.000 -4.105 -4.141 2.935
G15 H281 H H 0.000 -3.518 -3.488 3.584
G15 H282 H H 0.000 -4.701 -3.533 2.252
G15 C30 C CH2 0.000 -3.169 -5.038 2.134
G15 H301 H H 0.000 -2.449 -4.413 1.601
G15 H302 H H 0.000 -3.756 -5.610 1.413
G15 O31 O O2 0.000 -2.473 -5.934 3.003
G15 C29 C CH2 0.000 -3.386 -6.794 3.692
G15 H291 H H 0.000 -2.820 -7.486 4.318
G15 H292 H H 0.000 -3.965 -7.359 2.958
G15 C27 C CH2 0.000 -4.327 -5.973 4.562
G15 H272 H H 0.000 -3.749 -5.490 5.353
G15 H271 H H 0.000 -5.068 -6.638 5.009
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
G15 CL n/a C10 START
G15 C10 CL S6 .
G15 C9 C10 C5 .
G15 H9 C9 . .
G15 C5 C9 H5 .
G15 H5 C5 . .
G15 S6 C10 C2 .
G15 C2 S6 C1 .
G15 C1 C2 N1 .
G15 N3 C1 N2 .
G15 H3 N3 . .
G15 N2 N3 . .
G15 N1 C1 C7 .
G15 C7 N1 S11 .
G15 S11 C7 N13 .
G15 O14 S11 . .
G15 O15 S11 . .
G15 N13 S11 C16 .
G15 H13 N13 . .
G15 C16 N13 C17 .
G15 H16 C16 . .
G15 C18 C16 C21 .
G15 H181 C18 . .
G15 H182 C18 . .
G15 C21 C18 H211 .
G15 H212 C21 . .
G15 H211 C21 . .
G15 C17 C16 N19 .
G15 O20 C17 . .
G15 N19 C17 C22 .
G15 C22 N19 C23 .
G15 H22 C22 . .
G15 C24 C22 H241 .
G15 H243 C24 . .
G15 H242 C24 . .
G15 H241 C24 . .
G15 C23 C22 N25 .
G15 O26 C23 . .
G15 N25 C23 C28 .
G15 C28 N25 C30 .
G15 H281 C28 . .
G15 H282 C28 . .
G15 C30 C28 O31 .
G15 H301 C30 . .
G15 H302 C30 . .
G15 O31 C30 C29 .
G15 C29 O31 C27 .
G15 H291 C29 . .
G15 H292 C29 . .
G15 C27 C29 H271 .
G15 H272 C27 . .
G15 H271 C27 . END
G15 N25 C27 . ADD
G15 N19 C21 . ADD
G15 C7 N2 . ADD
G15 C2 C5 . 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
G15 O26 C23 double 1.220 0.020
G15 N25 C23 single 1.330 0.020
G15 C23 C22 single 1.500 0.020
G15 N25 C27 single 1.455 0.020
G15 C28 N25 single 1.455 0.020
G15 H271 C27 single 1.092 0.020
G15 H272 C27 single 1.092 0.020
G15 C27 C29 single 1.524 0.020
G15 H291 C29 single 1.092 0.020
G15 H292 C29 single 1.092 0.020
G15 C29 O31 single 1.426 0.020
G15 O31 C30 single 1.426 0.020
G15 H301 C30 single 1.092 0.020
G15 H302 C30 single 1.092 0.020
G15 C30 C28 single 1.524 0.020
G15 H281 C28 single 1.092 0.020
G15 H282 C28 single 1.092 0.020
G15 H22 C22 single 1.099 0.020
G15 C24 C22 single 1.524 0.020
G15 C22 N19 single 1.455 0.020
G15 H241 C24 single 1.059 0.020
G15 H242 C24 single 1.059 0.020
G15 H243 C24 single 1.059 0.020
G15 N19 C21 single 1.455 0.020
G15 N19 C17 single 1.330 0.020
G15 H211 C21 single 1.092 0.020
G15 H212 C21 single 1.092 0.020
G15 C21 C18 single 1.524 0.020
G15 H181 C18 single 1.092 0.020
G15 H182 C18 single 1.092 0.020
G15 C18 C16 single 1.524 0.020
G15 O20 C17 double 1.220 0.020
G15 C17 C16 single 1.500 0.020
G15 C16 N13 single 1.450 0.020
G15 H16 C16 single 1.099 0.020
G15 N13 S11 single 1.600 0.020
G15 H13 N13 single 1.010 0.020
G15 O15 S11 double 1.436 0.020
G15 S11 C7 single 1.645 0.020
G15 O14 S11 double 1.436 0.020
G15 C7 N2 double 1.350 0.020
G15 C7 N1 single 1.350 0.020
G15 N2 N3 single 1.402 0.020
G15 N3 C1 single 1.340 0.020
G15 H3 N3 single 1.040 0.020
G15 N1 C1 double 1.350 0.020
G15 C1 C2 single 1.490 0.020
G15 C2 C5 double 1.387 0.020
G15 C2 S6 single 1.745 0.020
G15 C5 C9 single 1.380 0.020
G15 H5 C5 single 1.083 0.020
G15 C9 C10 double 1.387 0.020
G15 H9 C9 single 1.083 0.020
G15 S6 C10 single 1.745 0.020
G15 C10 CL single 1.845 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
G15 CL C10 C9 108.000 3.000
G15 CL C10 S6 108.000 3.000
G15 C9 C10 S6 108.000 3.000
G15 C10 C9 H9 126.000 3.000
G15 C10 C9 C5 108.000 3.000
G15 H9 C9 C5 126.000 3.000
G15 C9 C5 H5 126.000 3.000
G15 C9 C5 C2 108.000 3.000
G15 H5 C5 C2 126.000 3.000
G15 C10 S6 C2 92.005 3.000
G15 S6 C2 C1 108.000 3.000
G15 S6 C2 C5 108.000 3.000
G15 C1 C2 C5 108.000 3.000
G15 C2 C1 N3 108.000 3.000
G15 C2 C1 N1 108.000 3.000
G15 N3 C1 N1 108.000 3.000
G15 C1 N3 H3 126.000 3.000
G15 C1 N3 N2 108.000 3.000
G15 H3 N3 N2 108.000 3.000
G15 N3 N2 C7 108.000 3.000
G15 C1 N1 C7 108.000 3.000
G15 N1 C7 S11 108.000 3.000
G15 N1 C7 N2 108.000 3.000
G15 S11 C7 N2 108.000 3.000
G15 C7 S11 O14 109.500 3.000
G15 C7 S11 O15 109.500 3.000
G15 C7 S11 N13 109.500 3.000
G15 O14 S11 O15 109.500 3.000
G15 O14 S11 N13 109.500 3.000
G15 O15 S11 N13 109.500 3.000
G15 S11 N13 H13 120.000 3.000
G15 S11 N13 C16 120.000 3.000
G15 H13 N13 C16 118.500 3.000
G15 N13 C16 H16 108.550 3.000
G15 N13 C16 C18 110.000 3.000
G15 N13 C16 C17 111.600 3.000
G15 H16 C16 C18 108.340 3.000
G15 H16 C16 C17 108.810 3.000
G15 C18 C16 C17 109.470 3.000
G15 C16 C18 H181 109.470 3.000
G15 C16 C18 H182 109.470 3.000
G15 C16 C18 C21 111.000 3.000
G15 H181 C18 H182 107.900 3.000
G15 H181 C18 C21 109.470 3.000
G15 H182 C18 C21 109.470 3.000
G15 C18 C21 H212 109.470 3.000
G15 C18 C21 H211 109.470 3.000
G15 C18 C21 N19 105.000 3.000
G15 H212 C21 H211 107.900 3.000
G15 H212 C21 N19 109.470 3.000
G15 H211 C21 N19 109.470 3.000
G15 C16 C17 O20 120.500 3.000
G15 C16 C17 N19 116.500 3.000
G15 O20 C17 N19 123.000 3.000
G15 C17 N19 C22 121.000 3.000
G15 C17 N19 C21 127.000 3.000
G15 C22 N19 C21 112.000 3.000
G15 N19 C22 H22 109.470 3.000
G15 N19 C22 C24 109.500 3.000
G15 N19 C22 C23 111.600 3.000
G15 H22 C22 C24 108.340 3.000
G15 H22 C22 C23 108.810 3.000
G15 C24 C22 C23 109.470 3.000
G15 C22 C24 H243 109.470 3.000
G15 C22 C24 H242 109.470 3.000
G15 C22 C24 H241 109.470 3.000
G15 H243 C24 H242 109.470 3.000
G15 H243 C24 H241 109.470 3.000
G15 H242 C24 H241 109.470 3.000
G15 C22 C23 O26 120.500 3.000
G15 C22 C23 N25 116.500 3.000
G15 O26 C23 N25 123.000 3.000
G15 C23 N25 C28 127.000 3.000
G15 C23 N25 C27 127.000 3.000
G15 C28 N25 C27 120.000 3.000
G15 N25 C28 H281 109.470 3.000
G15 N25 C28 H282 109.470 3.000
G15 N25 C28 C30 105.000 3.000
G15 H281 C28 H282 107.900 3.000
G15 H281 C28 C30 109.470 3.000
G15 H282 C28 C30 109.470 3.000
G15 C28 C30 H301 109.470 3.000
G15 C28 C30 H302 109.470 3.000
G15 C28 C30 O31 109.470 3.000
G15 H301 C30 H302 107.900 3.000
G15 H301 C30 O31 109.470 3.000
G15 H302 C30 O31 109.470 3.000
G15 C30 O31 C29 111.800 3.000
G15 O31 C29 H291 109.470 3.000
G15 O31 C29 H292 109.470 3.000
G15 O31 C29 C27 109.470 3.000
G15 H291 C29 H292 107.900 3.000
G15 H291 C29 C27 109.470 3.000
G15 H292 C29 C27 109.470 3.000
G15 C29 C27 H272 109.470 3.000
G15 C29 C27 H271 109.470 3.000
G15 C29 C27 N25 105.000 3.000
G15 H272 C27 H271 107.900 3.000
G15 H272 C27 N25 109.470 3.000
G15 H271 C27 N25 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
G15 CONST_1 CL C10 C9 C5 180.000 0.000 0
G15 CONST_2 C10 C9 C5 C2 0.000 0.000 0
G15 CONST_3 CL C10 S6 C2 180.000 0.000 0
G15 CONST_4 C10 S6 C2 C1 180.000 0.000 0
G15 CONST_5 S6 C2 C5 C9 0.000 0.000 0
G15 CONST_6 S6 C2 C1 N1 0.000 0.000 0
G15 CONST_7 C2 C1 N3 N2 180.000 0.000 0
G15 CONST_8 C1 N3 N2 C7 0.000 0.000 0
G15 CONST_9 C2 C1 N1 C7 180.000 0.000 0
G15 CONST_10 C1 N1 C7 S11 180.000 0.000 0
G15 CONST_11 N1 C7 N2 N3 0.000 0.000 0
G15 var_1 N1 C7 S11 N13 60.009 20.000 1
G15 var_2 C7 S11 N13 C16 60.003 20.000 1
G15 var_3 S11 N13 C16 C17 -121.416 20.000 3
G15 var_4 N13 C16 C18 C21 90.000 20.000 3
G15 var_5 C16 C18 C21 N19 30.000 20.000 3
G15 var_6 N13 C16 C17 N19 -90.000 20.000 3
G15 CONST_12 C16 C17 N19 C22 180.000 0.000 0
G15 var_7 C17 N19 C21 C18 -30.000 20.000 1
G15 var_8 C17 N19 C22 C23 -115.600 20.000 3
G15 var_9 N19 C22 C24 H241 115.857 20.000 3
G15 var_10 N19 C22 C23 N25 85.550 20.000 3
G15 CONST_13 C22 C23 N25 C28 0.000 0.000 0
G15 var_11 C23 N25 C27 C29 150.000 20.000 1
G15 var_12 C23 N25 C28 C30 -150.000 20.000 1
G15 var_13 N25 C28 C30 O31 -60.000 20.000 3
G15 var_14 C28 C30 O31 C29 60.000 20.000 1
G15 var_15 C30 O31 C29 C27 -60.000 20.000 1
G15 var_16 O31 C29 C27 N25 60.000 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
G15 chir_01 C22 C23 C24 N19 positiv
G15 chir_02 C16 C18 C17 N13 negativ
G15 chir_03 S11 N13 O14 O15 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
G15 plan-1 C23 0.020
G15 plan-1 O26 0.020
G15 plan-1 N25 0.020
G15 plan-1 C22 0.020
G15 plan-2 N25 0.020
G15 plan-2 C23 0.020
G15 plan-2 C27 0.020
G15 plan-2 C28 0.020
G15 plan-3 N19 0.020
G15 plan-3 C22 0.020
G15 plan-3 C21 0.020
G15 plan-3 C17 0.020
G15 plan-4 C17 0.020
G15 plan-4 N19 0.020
G15 plan-4 O20 0.020
G15 plan-4 C16 0.020
G15 plan-5 N13 0.020
G15 plan-5 C16 0.020
G15 plan-5 S11 0.020
G15 plan-5 H13 0.020
G15 plan-6 C7 0.020
G15 plan-6 S11 0.020
G15 plan-6 N2 0.020
G15 plan-6 N1 0.020
G15 plan-6 N3 0.020
G15 plan-6 C1 0.020
G15 plan-6 H3 0.020
G15 plan-6 C2 0.020
G15 plan-7 C2 0.020
G15 plan-7 C1 0.020
G15 plan-7 C5 0.020
G15 plan-7 S6 0.020
G15 plan-7 C9 0.020
G15 plan-7 C10 0.020
G15 plan-7 H5 0.020
G15 plan-7 H9 0.020
G15 plan-7 CL 0.020
# ------------------------------------------------------
|
