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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
X17 X17 '(5S)-2-amino-5-(4-methoxy-3-methylph' non-polymer 56 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X17
#
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
X17 O2 O O 0.000 0.000 0.000 0.000
X17 C10 C CR5 0.000 -0.855 -0.850 0.136
X17 C9 C CT 0.000 -2.268 -0.662 0.649
X17 N2 N NRD5 0.000 -2.847 -2.014 0.595
X17 C11 C CR5 0.000 -1.932 -2.812 0.138
X17 N3 N NH2 0.000 -2.123 -4.161 -0.047
X17 HN3A H H 0.000 -1.373 -4.739 -0.408
X17 HN3 H H 0.000 -3.015 -4.587 0.176
X17 N1 N NR5 0.000 -0.752 -2.167 -0.138
X17 C12 C CH3 0.000 0.451 -2.818 -0.664
X17 H12B H H 0.000 0.167 -3.649 -1.254
X17 H12A H H 0.000 0.990 -2.128 -1.256
X17 H12 H H 0.000 1.052 -3.143 0.143
X17 C13 C CT 0.000 -3.049 0.293 -0.258
X17 C22 C CH2 0.000 -2.995 -0.215 -1.700
X17 H22 H H 0.000 -3.439 -1.211 -1.751
X17 H22A H H 0.000 -1.955 -0.264 -2.029
X17 C20 C CH1 0.000 -3.774 0.740 -2.606
X17 H20 H H 0.000 -3.736 0.375 -3.642
X17 C19 C CH2 0.000 -5.231 0.806 -2.143
X17 H19 H H 0.000 -5.675 -0.190 -2.196
X17 H19A H H 0.000 -5.787 1.487 -2.791
X17 C17 C CH1 0.000 -5.285 1.314 -0.701
X17 H17 H H 0.000 -6.331 1.362 -0.368
X17 C18 C CH2 0.000 -4.506 0.359 0.206
X17 H18A H H 0.000 -4.951 -0.636 0.154
X17 H18 H H 0.000 -4.545 0.722 1.235
X17 C16 C CH2 0.000 -4.663 2.709 -0.628
X17 H16A H H 0.000 -4.703 3.072 0.401
X17 H16 H H 0.000 -5.221 3.390 -1.275
X17 C21 C CH2 0.000 -3.152 2.135 -2.534
X17 H21 H H 0.000 -3.708 2.816 -3.181
X17 H21A H H 0.000 -2.112 2.087 -2.865
X17 C15 C CH1 0.000 -3.206 2.643 -1.090
X17 H15 H H 0.000 -2.759 3.646 -1.038
X17 C14 C CH2 0.000 -2.426 1.689 -0.184
X17 H14A H H 0.000 -2.464 2.052 0.845
X17 H14 H H 0.000 -1.386 1.642 -0.514
X17 C4 C CR6 0.000 -2.254 -0.150 2.067
X17 C3 C CR16 0.000 -1.342 0.819 2.441
X17 H3 H H 0.000 -0.638 1.208 1.716
X17 C5 C CR16 0.000 -3.154 -0.648 2.990
X17 H5 H H 0.000 -3.868 -1.407 2.694
X17 C6 C CR16 0.000 -3.143 -0.180 4.289
X17 H6 H H 0.000 -3.851 -0.568 5.011
X17 C7 C CR6 0.000 -2.224 0.787 4.669
X17 O1 O O2 0.000 -2.211 1.249 5.946
X17 C8 C CH3 0.000 -3.172 0.694 6.847
X17 H8B H H 0.000 -3.057 1.135 7.803
X17 H8A H H 0.000 -4.149 0.886 6.485
X17 H8 H H 0.000 -3.023 -0.352 6.921
X17 C2 C CR6 0.000 -1.326 1.291 3.739
X17 C1 C CH3 0.000 -0.332 2.347 4.147
X17 H1B H H 0.000 -0.093 2.230 5.171
X17 H1A H H 0.000 0.547 2.248 3.565
X17 H1 H H 0.000 -0.752 3.307 3.990
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
X17 O2 n/a C10 START
X17 C10 O2 C9 .
X17 C9 C10 C4 .
X17 N2 C9 C11 .
X17 C11 N2 N1 .
X17 N3 C11 HN3 .
X17 HN3A N3 . .
X17 HN3 N3 . .
X17 N1 C11 C12 .
X17 C12 N1 H12 .
X17 H12B C12 . .
X17 H12A C12 . .
X17 H12 C12 . .
X17 C13 C9 C22 .
X17 C22 C13 C20 .
X17 H22 C22 . .
X17 H22A C22 . .
X17 C20 C22 C21 .
X17 H20 C20 . .
X17 C19 C20 C17 .
X17 H19 C19 . .
X17 H19A C19 . .
X17 C17 C19 C16 .
X17 H17 C17 . .
X17 C18 C17 H18 .
X17 H18A C18 . .
X17 H18 C18 . .
X17 C16 C17 H16 .
X17 H16A C16 . .
X17 H16 C16 . .
X17 C21 C20 C15 .
X17 H21 C21 . .
X17 H21A C21 . .
X17 C15 C21 C14 .
X17 H15 C15 . .
X17 C14 C15 H14 .
X17 H14A C14 . .
X17 H14 C14 . .
X17 C4 C9 C5 .
X17 C3 C4 H3 .
X17 H3 C3 . .
X17 C5 C4 C6 .
X17 H5 C5 . .
X17 C6 C5 C7 .
X17 H6 C6 . .
X17 C7 C6 C2 .
X17 O1 C7 C8 .
X17 C8 O1 H8 .
X17 H8B C8 . .
X17 H8A C8 . .
X17 H8 C8 . .
X17 C2 C7 C1 .
X17 C1 C2 H1 .
X17 H1B C1 . .
X17 H1A C1 . .
X17 H1 C1 . END
X17 N1 C10 . ADD
X17 C2 C3 . ADD
X17 C13 C14 . ADD
X17 C13 C18 . ADD
X17 C15 C16 . 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
X17 C1 C2 single 1.506 0.020
X17 H1 C1 single 1.059 0.020
X17 H1A C1 single 1.059 0.020
X17 H1B C1 single 1.059 0.020
X17 N1 C11 single 1.337 0.020
X17 C12 N1 single 1.485 0.020
X17 N1 C10 single 1.337 0.020
X17 C8 O1 single 1.426 0.020
X17 O1 C7 single 1.370 0.020
X17 C2 C7 double 1.487 0.020
X17 C2 C3 single 1.390 0.020
X17 C11 N2 double 1.350 0.020
X17 N2 C9 single 1.464 0.020
X17 C10 O2 double 1.285 0.020
X17 C3 C4 double 1.390 0.020
X17 H3 C3 single 1.083 0.020
X17 N3 C11 single 1.355 0.020
X17 HN3 N3 single 1.010 0.020
X17 HN3A N3 single 1.010 0.020
X17 C5 C4 single 1.390 0.020
X17 C4 C9 single 1.500 0.020
X17 C6 C5 double 1.390 0.020
X17 H5 C5 single 1.083 0.020
X17 C7 C6 single 1.390 0.020
X17 H6 C6 single 1.083 0.020
X17 H8 C8 single 1.059 0.020
X17 H8A C8 single 1.059 0.020
X17 H8B C8 single 1.059 0.020
X17 C13 C9 single 1.524 0.020
X17 C9 C10 single 1.500 0.020
X17 H12 C12 single 1.059 0.020
X17 H12A C12 single 1.059 0.020
X17 H12B C12 single 1.059 0.020
X17 C22 C13 single 1.524 0.020
X17 C13 C14 single 1.524 0.020
X17 C13 C18 single 1.524 0.020
X17 C14 C15 single 1.524 0.020
X17 H14 C14 single 1.092 0.020
X17 H14A C14 single 1.092 0.020
X17 C15 C21 single 1.524 0.020
X17 C15 C16 single 1.524 0.020
X17 H15 C15 single 1.099 0.020
X17 C16 C17 single 1.524 0.020
X17 H16 C16 single 1.092 0.020
X17 H16A C16 single 1.092 0.020
X17 C17 C19 single 1.524 0.020
X17 C18 C17 single 1.524 0.020
X17 H17 C17 single 1.099 0.020
X17 H18 C18 single 1.092 0.020
X17 H18A C18 single 1.092 0.020
X17 C19 C20 single 1.524 0.020
X17 H19 C19 single 1.092 0.020
X17 H19A C19 single 1.092 0.020
X17 C21 C20 single 1.524 0.020
X17 C20 C22 single 1.524 0.020
X17 H20 C20 single 1.099 0.020
X17 H21 C21 single 1.092 0.020
X17 H21A C21 single 1.092 0.020
X17 H22 C22 single 1.092 0.020
X17 H22A C22 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
X17 O2 C10 C9 108.000 3.000
X17 O2 C10 N1 108.000 3.000
X17 C9 C10 N1 108.000 3.000
X17 C10 C9 N2 109.500 3.000
X17 C10 C9 C13 109.470 3.000
X17 C10 C9 C4 109.500 3.000
X17 N2 C9 C13 109.500 3.000
X17 N2 C9 C4 109.500 3.000
X17 C13 C9 C4 109.500 3.000
X17 C9 N2 C11 108.000 3.000
X17 N2 C11 N3 108.000 3.000
X17 N2 C11 N1 108.000 3.000
X17 N3 C11 N1 108.000 3.000
X17 C11 N3 HN3A 120.000 3.000
X17 C11 N3 HN3 120.000 3.000
X17 HN3A N3 HN3 120.000 3.000
X17 C11 N1 C12 126.000 3.000
X17 C11 N1 C10 108.000 3.000
X17 C12 N1 C10 126.000 3.000
X17 N1 C12 H12B 109.470 3.000
X17 N1 C12 H12A 109.470 3.000
X17 N1 C12 H12 109.470 3.000
X17 H12B C12 H12A 109.470 3.000
X17 H12B C12 H12 109.470 3.000
X17 H12A C12 H12 109.470 3.000
X17 C9 C13 C22 111.000 3.000
X17 C9 C13 C14 111.000 3.000
X17 C9 C13 C18 111.000 3.000
X17 C14 C13 C18 111.000 3.000
X17 C22 C13 C14 111.000 3.000
X17 C22 C13 C18 111.000 3.000
X17 C13 C22 H22 109.470 3.000
X17 C13 C22 H22A 109.470 3.000
X17 C13 C22 C20 111.000 3.000
X17 H22 C22 H22A 107.900 3.000
X17 H22 C22 C20 109.470 3.000
X17 H22A C22 C20 109.470 3.000
X17 C22 C20 H20 108.340 3.000
X17 C22 C20 C19 109.470 3.000
X17 C22 C20 C21 109.470 3.000
X17 H20 C20 C19 108.340 3.000
X17 H20 C20 C21 108.340 3.000
X17 C19 C20 C21 109.470 3.000
X17 C20 C19 H19 109.470 3.000
X17 C20 C19 H19A 109.470 3.000
X17 C20 C19 C17 111.000 3.000
X17 H19 C19 H19A 107.900 3.000
X17 H19 C19 C17 109.470 3.000
X17 H19A C19 C17 109.470 3.000
X17 C19 C17 H17 108.340 3.000
X17 C19 C17 C18 109.470 3.000
X17 C19 C17 C16 109.470 3.000
X17 H17 C17 C18 108.340 3.000
X17 H17 C17 C16 108.340 3.000
X17 C18 C17 C16 109.470 3.000
X17 C17 C18 H18A 109.470 3.000
X17 C17 C18 H18 109.470 3.000
X17 C17 C18 C13 111.000 3.000
X17 H18A C18 H18 107.900 3.000
X17 H18A C18 C13 109.470 3.000
X17 H18 C18 C13 109.470 3.000
X17 C17 C16 H16A 109.470 3.000
X17 C17 C16 H16 109.470 3.000
X17 C17 C16 C15 111.000 3.000
X17 H16A C16 H16 107.900 3.000
X17 H16A C16 C15 109.470 3.000
X17 H16 C16 C15 109.470 3.000
X17 C20 C21 H21 109.470 3.000
X17 C20 C21 H21A 109.470 3.000
X17 C20 C21 C15 111.000 3.000
X17 H21 C21 H21A 107.900 3.000
X17 H21 C21 C15 109.470 3.000
X17 H21A C21 C15 109.470 3.000
X17 C21 C15 H15 108.340 3.000
X17 C21 C15 C14 109.470 3.000
X17 C21 C15 C16 109.470 3.000
X17 H15 C15 C14 108.340 3.000
X17 H15 C15 C16 108.340 3.000
X17 C14 C15 C16 109.470 3.000
X17 C15 C14 H14A 109.470 3.000
X17 C15 C14 H14 109.470 3.000
X17 C15 C14 C13 111.000 3.000
X17 H14A C14 H14 107.900 3.000
X17 H14A C14 C13 109.470 3.000
X17 H14 C14 C13 109.470 3.000
X17 C9 C4 C3 120.000 3.000
X17 C9 C4 C5 120.000 3.000
X17 C3 C4 C5 120.000 3.000
X17 C4 C3 H3 120.000 3.000
X17 C4 C3 C2 120.000 3.000
X17 H3 C3 C2 120.000 3.000
X17 C4 C5 H5 120.000 3.000
X17 C4 C5 C6 120.000 3.000
X17 H5 C5 C6 120.000 3.000
X17 C5 C6 H6 120.000 3.000
X17 C5 C6 C7 120.000 3.000
X17 H6 C6 C7 120.000 3.000
X17 C6 C7 O1 120.000 3.000
X17 C6 C7 C2 120.000 3.000
X17 O1 C7 C2 120.000 3.000
X17 C7 O1 C8 120.000 3.000
X17 O1 C8 H8B 109.470 3.000
X17 O1 C8 H8A 109.470 3.000
X17 O1 C8 H8 109.470 3.000
X17 H8B C8 H8A 109.470 3.000
X17 H8B C8 H8 109.470 3.000
X17 H8A C8 H8 109.470 3.000
X17 C7 C2 C1 120.000 3.000
X17 C7 C2 C3 120.000 3.000
X17 C1 C2 C3 120.000 3.000
X17 C2 C1 H1B 109.470 3.000
X17 C2 C1 H1A 109.470 3.000
X17 C2 C1 H1 109.470 3.000
X17 H1B C1 H1A 109.470 3.000
X17 H1B C1 H1 109.470 3.000
X17 H1A C1 H1 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
X17 var_1 O2 C10 C9 C4 -60.000 20.000 1
X17 CONST_1 C10 C9 N2 C11 0.000 0.000 0
X17 CONST_2 C9 N2 C11 N1 0.000 0.000 0
X17 CONST_3 N2 C11 N3 HN3 -0.005 0.000 0
X17 CONST_4 N2 C11 N1 C12 180.000 0.000 0
X17 CONST_5 C11 N1 C10 O2 180.000 0.000 0
X17 var_2 C11 N1 C12 H12 -90.346 20.000 1
X17 var_3 C10 C9 C13 C22 54.638 20.000 1
X17 var_4 C9 C13 C14 C15 180.000 20.000 1
X17 var_5 C9 C13 C18 C17 180.000 20.000 1
X17 var_6 C9 C13 C22 C20 -179.960 20.000 1
X17 var_7 C13 C22 C20 C21 60.012 20.000 3
X17 var_8 C22 C20 C19 C17 60.005 20.000 3
X17 var_9 C20 C19 C17 C16 60.010 20.000 3
X17 var_10 C19 C17 C18 C13 60.000 20.000 3
X17 var_11 C19 C17 C16 C15 -60.000 20.000 3
X17 var_12 C22 C20 C21 C15 -59.985 20.000 3
X17 var_13 C20 C21 C15 C14 59.979 20.000 3
X17 var_14 C21 C15 C16 C17 60.000 20.000 3
X17 var_15 C21 C15 C14 C13 -60.000 20.000 3
X17 var_16 C10 C9 C4 C5 -139.102 20.000 1
X17 CONST_6 C9 C4 C3 C2 180.000 0.000 0
X17 CONST_7 C9 C4 C5 C6 180.000 0.000 0
X17 CONST_8 C4 C5 C6 C7 0.000 0.000 0
X17 CONST_9 C5 C6 C7 C2 0.000 0.000 0
X17 var_17 C6 C7 O1 C8 -0.002 20.000 1
X17 var_18 C7 O1 C8 H8 60.021 20.000 1
X17 CONST_10 C6 C7 C2 C1 180.000 0.000 0
X17 CONST_11 C7 C2 C3 C4 0.000 0.000 0
X17 var_19 C7 C2 C1 H1 -90.297 20.000 1
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
X17 chir_01 C9 N2 C4 C10 negativ
X17 chir_02 C13 C9 C14 C18 positiv
X17 chir_03 C15 C14 C16 C21 positiv
X17 chir_04 C17 C16 C18 C19 positiv
X17 chir_05 C20 C19 C21 C22 negativ
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
X17 plan-1 N1 0.020
X17 plan-1 C10 0.020
X17 plan-1 C11 0.020
X17 plan-1 C12 0.020
X17 plan-1 N2 0.020
X17 plan-1 C9 0.020
X17 plan-1 O2 0.020
X17 plan-1 N3 0.020
X17 plan-1 HN3A 0.020
X17 plan-1 HN3 0.020
X17 plan-2 C2 0.020
X17 plan-2 C1 0.020
X17 plan-2 C3 0.020
X17 plan-2 C7 0.020
X17 plan-2 C4 0.020
X17 plan-2 C5 0.020
X17 plan-2 C6 0.020
X17 plan-2 H3 0.020
X17 plan-2 C9 0.020
X17 plan-2 H5 0.020
X17 plan-2 H6 0.020
X17 plan-2 O1 0.020
X17 plan-3 N3 0.020
X17 plan-3 C11 0.020
X17 plan-3 HN3 0.020
X17 plan-3 HN3A 0.020
# ------------------------------------------------------
|
