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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
GPI GPI '(2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIM' non-polymer 54 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GPI
#
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
GPI O8 O O 0.000 0.000 0.000 0.000
GPI C8 C C 0.000 -0.580 -0.448 -0.960
GPI C9 C CT 0.000 0.169 -0.691 -2.245
GPI C13 C CH3 0.000 0.086 -2.175 -2.609
GPI H133 H H 0.000 -0.928 -2.453 -2.733
GPI H132 H H 0.000 0.612 -2.348 -3.512
GPI H131 H H 0.000 0.518 -2.754 -1.834
GPI C10 C CH2 0.000 1.634 -0.292 -2.066
GPI H101 H H 0.000 2.079 -0.888 -1.266
GPI H102 H H 0.000 1.693 0.767 -1.804
GPI C11 C CH3 0.000 2.393 -0.539 -3.371
GPI H113 H H 0.000 2.338 -1.567 -3.627
GPI H112 H H 0.000 1.963 0.038 -4.149
GPI H111 H H 0.000 3.410 -0.263 -3.251
GPI C12 C CH3 0.000 -0.456 0.143 -3.364
GPI H123 H H 0.000 0.069 -0.028 -4.269
GPI H122 H H 0.000 -1.471 -0.134 -3.489
GPI H121 H H 0.000 -0.400 1.171 -3.114
GPI C7 C C 0.000 -2.034 -0.759 -0.873
GPI O7 O O 0.000 -2.617 -1.209 -1.837
GPI N6 N N 0.000 -2.703 -0.541 0.276
GPI C5 C CH2 0.000 -2.123 0.000 1.518
GPI H51 H H 0.000 -2.113 1.091 1.517
GPI H52 H H 0.000 -1.110 -0.372 1.686
GPI C4 C CH2 0.000 -3.055 -0.509 2.647
GPI H41 H H 0.000 -3.046 0.128 3.534
GPI H42 H H 0.000 -2.853 -1.542 2.940
GPI C3 C CH2 0.000 -4.445 -0.426 1.963
GPI H31 H H 0.000 -4.872 0.578 2.003
GPI H32 H H 0.000 -5.159 -1.142 2.377
GPI C2 C CH1 0.000 -4.134 -0.797 0.497
GPI H2 H H 0.000 -4.352 -1.861 0.328
GPI C1 C C 0.000 -4.965 0.047 -0.433
GPI O1 O O -0.500 -4.408 0.818 -1.245
GPI O2 O O2 -0.500 -6.214 -0.020 -0.392
GPI C14 C CH2 0.000 -7.106 0.790 -1.283
GPI H141 H H 0.000 -6.861 0.541 -2.318
GPI H142 H H 0.000 -6.892 1.845 -1.102
GPI C15 C CH2 0.000 -8.591 0.517 -1.028
GPI H151 H H 0.000 -8.834 0.766 0.007
GPI H152 H H 0.000 -8.803 -0.539 -1.207
GPI C16 C CH2 0.000 -9.435 1.375 -1.973
GPI H161 H H 0.000 -9.190 1.125 -3.008
GPI H162 H H 0.000 -9.220 2.431 -1.795
GPI C17 C CR6 0.000 -10.896 1.108 -1.722
GPI C18 C CR16 0.000 -11.556 0.117 -2.422
GPI H18 H H 0.000 -11.017 -0.467 -3.158
GPI N19 N NRD6 0.000 -12.833 -0.128 -2.205
GPI C22 C CR16 0.000 -11.598 1.859 -0.792
GPI H22 H H 0.000 -11.109 2.646 -0.232
GPI C21 C CR16 0.000 -12.941 1.577 -0.595
GPI H21 H H 0.000 -13.520 2.143 0.124
GPI C20 C CR16 0.000 -13.532 0.566 -1.327
GPI H20 H H 0.000 -14.580 0.340 -1.179
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
GPI O8 n/a C8 START
GPI C8 O8 C7 .
GPI C9 C8 C12 .
GPI C13 C9 H131 .
GPI H133 C13 . .
GPI H132 C13 . .
GPI H131 C13 . .
GPI C10 C9 C11 .
GPI H101 C10 . .
GPI H102 C10 . .
GPI C11 C10 H111 .
GPI H113 C11 . .
GPI H112 C11 . .
GPI H111 C11 . .
GPI C12 C9 H121 .
GPI H123 C12 . .
GPI H122 C12 . .
GPI H121 C12 . .
GPI C7 C8 N6 .
GPI O7 C7 . .
GPI N6 C7 C5 .
GPI C5 N6 C4 .
GPI H51 C5 . .
GPI H52 C5 . .
GPI C4 C5 C3 .
GPI H41 C4 . .
GPI H42 C4 . .
GPI C3 C4 C2 .
GPI H31 C3 . .
GPI H32 C3 . .
GPI C2 C3 C1 .
GPI H2 C2 . .
GPI C1 C2 O2 .
GPI O1 C1 . .
GPI O2 C1 C14 .
GPI C14 O2 C15 .
GPI H141 C14 . .
GPI H142 C14 . .
GPI C15 C14 C16 .
GPI H151 C15 . .
GPI H152 C15 . .
GPI C16 C15 C17 .
GPI H161 C16 . .
GPI H162 C16 . .
GPI C17 C16 C22 .
GPI C18 C17 N19 .
GPI H18 C18 . .
GPI N19 C18 . .
GPI C22 C17 C21 .
GPI H22 C22 . .
GPI C21 C22 C20 .
GPI H21 C21 . .
GPI C20 C21 H20 .
GPI H20 C20 . END
GPI C2 N6 . ADD
GPI N19 C20 . 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
GPI C2 N6 single 1.455 0.020
GPI C2 C3 single 1.524 0.020
GPI C1 C2 single 1.500 0.020
GPI H2 C2 single 1.099 0.020
GPI C5 N6 single 1.455 0.020
GPI N6 C7 single 1.330 0.020
GPI C4 C5 single 1.524 0.020
GPI H51 C5 single 1.092 0.020
GPI H52 C5 single 1.092 0.020
GPI C3 C4 single 1.524 0.020
GPI H31 C3 single 1.092 0.020
GPI H32 C3 single 1.092 0.020
GPI H41 C4 single 1.092 0.020
GPI H42 C4 single 1.092 0.020
GPI O1 C1 deloc 1.220 0.020
GPI O2 C1 deloc 1.454 0.020
GPI C14 O2 single 1.426 0.020
GPI C15 C14 single 1.524 0.020
GPI H141 C14 single 1.092 0.020
GPI H142 C14 single 1.092 0.020
GPI C16 C15 single 1.524 0.020
GPI H151 C15 single 1.092 0.020
GPI H152 C15 single 1.092 0.020
GPI C17 C16 single 1.511 0.020
GPI H161 C16 single 1.092 0.020
GPI H162 C16 single 1.092 0.020
GPI N19 C20 double 1.337 0.020
GPI N19 C18 single 1.337 0.020
GPI C20 C21 single 1.390 0.020
GPI H20 C20 single 1.083 0.020
GPI C21 C22 double 1.390 0.020
GPI H21 C21 single 1.083 0.020
GPI C22 C17 single 1.390 0.020
GPI H22 C22 single 1.083 0.020
GPI C18 C17 double 1.390 0.020
GPI H18 C18 single 1.083 0.020
GPI O7 C7 double 1.220 0.020
GPI C7 C8 single 1.460 0.020
GPI C8 O8 double 1.220 0.020
GPI C9 C8 single 1.507 0.020
GPI C12 C9 single 1.524 0.020
GPI C13 C9 single 1.524 0.020
GPI C10 C9 single 1.524 0.020
GPI H121 C12 single 1.059 0.020
GPI H122 C12 single 1.059 0.020
GPI H123 C12 single 1.059 0.020
GPI H131 C13 single 1.059 0.020
GPI H132 C13 single 1.059 0.020
GPI H133 C13 single 1.059 0.020
GPI C11 C10 single 1.513 0.020
GPI H101 C10 single 1.092 0.020
GPI H102 C10 single 1.092 0.020
GPI H111 C11 single 1.059 0.020
GPI H112 C11 single 1.059 0.020
GPI H113 C11 single 1.059 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
GPI O8 C8 C9 120.500 3.000
GPI O8 C8 C7 120.500 3.000
GPI C9 C8 C7 120.000 3.000
GPI C8 C9 C10 109.470 3.000
GPI C8 C9 C13 109.470 3.000
GPI C8 C9 C12 109.470 3.000
GPI C10 C9 C13 111.000 3.000
GPI C10 C9 C12 111.000 3.000
GPI C13 C9 C12 111.000 3.000
GPI C9 C10 H101 109.470 3.000
GPI C9 C10 H102 109.470 3.000
GPI C9 C10 C11 111.000 3.000
GPI H101 C10 H102 107.900 3.000
GPI H101 C10 C11 109.470 3.000
GPI H102 C10 C11 109.470 3.000
GPI C10 C11 H113 109.470 3.000
GPI C10 C11 H112 109.470 3.000
GPI C10 C11 H111 109.470 3.000
GPI H113 C11 H112 109.470 3.000
GPI H113 C11 H111 109.470 3.000
GPI H112 C11 H111 109.470 3.000
GPI C9 C13 H133 109.470 3.000
GPI C9 C13 H132 109.470 3.000
GPI C9 C13 H131 109.470 3.000
GPI H133 C13 H132 109.470 3.000
GPI H133 C13 H131 109.470 3.000
GPI H132 C13 H131 109.470 3.000
GPI C9 C12 H123 109.470 3.000
GPI C9 C12 H122 109.470 3.000
GPI C9 C12 H121 109.470 3.000
GPI H123 C12 H122 109.470 3.000
GPI H123 C12 H121 109.470 3.000
GPI H122 C12 H121 109.470 3.000
GPI C8 C7 O7 120.500 3.000
GPI C8 C7 N6 116.500 3.000
GPI O7 C7 N6 123.000 3.000
GPI C7 N6 C5 127.000 3.000
GPI C7 N6 C2 121.000 3.000
GPI C5 N6 C2 112.000 3.000
GPI N6 C5 H51 109.470 3.000
GPI N6 C5 H52 109.470 3.000
GPI N6 C5 C4 105.000 3.000
GPI H51 C5 H52 107.900 3.000
GPI H51 C5 C4 109.470 3.000
GPI H52 C5 C4 109.470 3.000
GPI C5 C4 H41 109.470 3.000
GPI C5 C4 H42 109.470 3.000
GPI C5 C4 C3 111.000 3.000
GPI H41 C4 H42 107.900 3.000
GPI H41 C4 C3 109.470 3.000
GPI H42 C4 C3 109.470 3.000
GPI C4 C3 H31 109.470 3.000
GPI C4 C3 H32 109.470 3.000
GPI C4 C3 C2 111.000 3.000
GPI H31 C3 H32 107.900 3.000
GPI H31 C3 C2 109.470 3.000
GPI H32 C3 C2 109.470 3.000
GPI C3 C2 H2 108.340 3.000
GPI C3 C2 C1 109.470 3.000
GPI C3 C2 N6 105.000 3.000
GPI H2 C2 C1 108.810 3.000
GPI H2 C2 N6 109.470 3.000
GPI C1 C2 N6 111.600 3.000
GPI C2 C1 O1 120.500 3.000
GPI C2 C1 O2 120.000 3.000
GPI O1 C1 O2 119.000 3.000
GPI C1 O2 C14 120.000 3.000
GPI O2 C14 H141 109.470 3.000
GPI O2 C14 H142 109.470 3.000
GPI O2 C14 C15 109.470 3.000
GPI H141 C14 H142 107.900 3.000
GPI H141 C14 C15 109.470 3.000
GPI H142 C14 C15 109.470 3.000
GPI C14 C15 H151 109.470 3.000
GPI C14 C15 H152 109.470 3.000
GPI C14 C15 C16 111.000 3.000
GPI H151 C15 H152 107.900 3.000
GPI H151 C15 C16 109.470 3.000
GPI H152 C15 C16 109.470 3.000
GPI C15 C16 H161 109.470 3.000
GPI C15 C16 H162 109.470 3.000
GPI C15 C16 C17 109.470 3.000
GPI H161 C16 H162 107.900 3.000
GPI H161 C16 C17 109.470 3.000
GPI H162 C16 C17 109.470 3.000
GPI C16 C17 C18 120.000 3.000
GPI C16 C17 C22 120.000 3.000
GPI C18 C17 C22 120.000 3.000
GPI C17 C18 H18 120.000 3.000
GPI C17 C18 N19 120.000 3.000
GPI H18 C18 N19 120.000 3.000
GPI C18 N19 C20 120.000 3.000
GPI C17 C22 H22 120.000 3.000
GPI C17 C22 C21 120.000 3.000
GPI H22 C22 C21 120.000 3.000
GPI C22 C21 H21 120.000 3.000
GPI C22 C21 C20 120.000 3.000
GPI H21 C21 C20 120.000 3.000
GPI C21 C20 H20 120.000 3.000
GPI C21 C20 N19 120.000 3.000
GPI H20 C20 N19 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
GPI var_1 O8 C8 C9 C12 -120.042 20.000 1
GPI var_2 C8 C9 C10 C11 179.992 20.000 1
GPI var_3 C9 C10 C11 H111 179.959 20.000 3
GPI var_4 C8 C9 C13 H131 -60.010 20.000 1
GPI var_5 C8 C9 C12 H121 60.040 20.000 1
GPI var_6 O8 C8 C7 N6 -0.016 20.000 1
GPI CONST_1 C8 C7 N6 C5 0.000 0.000 0
GPI var_7 C7 N6 C5 C4 -150.000 20.000 1
GPI var_8 N6 C5 C4 C3 -30.000 20.000 3
GPI var_9 C5 C4 C3 C2 30.000 20.000 3
GPI var_10 C4 C3 C2 C1 -150.000 20.000 3
GPI var_11 C3 C2 N6 C7 180.000 20.000 3
GPI var_12 C3 C2 C1 O2 -61.373 20.000 3
GPI var_13 C2 C1 O2 C14 179.915 20.000 1
GPI var_14 C1 O2 C14 C15 179.951 20.000 1
GPI var_15 O2 C14 C15 C16 -179.923 20.000 3
GPI var_16 C14 C15 C16 C17 -179.950 20.000 3
GPI var_17 C15 C16 C17 C22 89.976 20.000 2
GPI CONST_2 C16 C17 C18 N19 180.000 0.000 0
GPI CONST_3 C17 C18 N19 C20 0.000 0.000 0
GPI CONST_4 C18 N19 C20 C21 0.000 0.000 0
GPI CONST_5 C16 C17 C22 C21 180.000 0.000 0
GPI CONST_6 C17 C22 C21 C20 0.000 0.000 0
GPI CONST_7 C22 C21 C20 N19 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
GPI chir_01 C2 N6 C3 C1 negativ
GPI chir_02 C9 C8 C12 C13 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
GPI plan-1 N6 0.020
GPI plan-1 C2 0.020
GPI plan-1 C5 0.020
GPI plan-1 C7 0.020
GPI plan-2 C1 0.020
GPI plan-2 C2 0.020
GPI plan-2 O1 0.020
GPI plan-2 O2 0.020
GPI plan-3 N19 0.020
GPI plan-3 C20 0.020
GPI plan-3 C18 0.020
GPI plan-3 C21 0.020
GPI plan-3 C22 0.020
GPI plan-3 C17 0.020
GPI plan-3 H20 0.020
GPI plan-3 H21 0.020
GPI plan-3 H22 0.020
GPI plan-3 C16 0.020
GPI plan-3 H18 0.020
GPI plan-4 C7 0.020
GPI plan-4 N6 0.020
GPI plan-4 O7 0.020
GPI plan-4 C8 0.020
GPI plan-5 C8 0.020
GPI plan-5 C7 0.020
GPI plan-5 O8 0.020
GPI plan-5 C9 0.020
# ------------------------------------------------------
|
