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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
K51 K51 '4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METH' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K51
#
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
K51 N4 N NS 0.000 0.000 0.000 0.000
K51 C13 C CSP 0.000 -1.099 0.287 0.002
K51 C10 C CR6 0.000 -2.484 0.650 0.004
K51 C9 C CR16 0.000 -2.856 1.995 0.117
K51 H9 H H 0.000 -2.096 2.761 0.208
K51 C8 C CR16 0.000 -4.177 2.340 0.114
K51 H8 H H 0.000 -4.464 3.381 0.193
K51 C7 C CR6 0.000 -5.159 1.351 0.009
K51 C12 C CR16 0.000 -4.788 0.006 -0.100
K51 H12 H H 0.000 -5.548 -0.761 -0.182
K51 C11 C CR16 0.000 -3.467 -0.340 -0.101
K51 H11 H H 0.000 -3.181 -1.381 -0.184
K51 C5 C CR5 0.000 -6.586 1.724 0.012
K51 N2 N NR56 0.000 -7.099 2.995 0.014
K51 C1 C CR56 0.000 -8.463 2.879 0.012
K51 N3 N NRD5 0.000 -8.776 1.587 0.018
K51 C6 C CR15 0.000 -7.664 0.861 0.017
K51 H6 H H 0.000 -7.611 -0.221 0.020
K51 N1 N NRD6 0.000 -6.503 4.260 0.002
K51 C4 C CR6 0.000 -7.240 5.346 0.000
K51 C3 C CR16 0.000 -8.644 5.260 0.005
K51 H3 H H 0.000 -9.241 6.164 0.003
K51 C2 C CR16 0.000 -9.253 4.044 0.011
K51 H2 H H 0.000 -10.333 3.973 0.014
K51 N5 N NH1 0.000 -6.626 6.595 -0.006
K51 HN5 H H 0.000 -7.189 7.434 -0.007
K51 C14 C CH1 0.000 -5.164 6.693 -0.010
K51 H14 H H 0.000 -4.740 5.872 0.586
K51 C16 C CH1 0.000 -4.651 6.597 -1.449
K51 H16 H H 0.000 -5.075 7.417 -2.045
K51 C18 C CH3 0.000 -5.074 5.255 -2.052
K51 H183 H H 0.000 -4.718 5.185 -3.047
K51 H182 H H 0.000 -4.667 4.464 -1.476
K51 H181 H H 0.000 -6.131 5.183 -2.050
K51 C17 C CH3 0.000 -3.125 6.698 -1.453
K51 H173 H H 0.000 -2.768 6.632 -2.448
K51 H172 H H 0.000 -2.831 7.626 -1.034
K51 H171 H H 0.000 -2.716 5.908 -0.879
K51 C15 C CH2 0.000 -4.742 8.034 0.593
K51 H151 H H 0.000 -3.653 8.069 0.674
K51 H152 H H 0.000 -5.183 8.140 1.587
K51 O1 O OH1 0.000 -5.193 9.098 -0.247
K51 HO1 H H 0.000 -4.927 9.945 0.136
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
K51 N4 n/a C13 START
K51 C13 N4 C10 .
K51 C10 C13 C9 .
K51 C9 C10 C8 .
K51 H9 C9 . .
K51 C8 C9 C7 .
K51 H8 C8 . .
K51 C7 C8 C5 .
K51 C12 C7 C11 .
K51 H12 C12 . .
K51 C11 C12 H11 .
K51 H11 C11 . .
K51 C5 C7 N2 .
K51 N2 C5 N1 .
K51 C1 N2 N3 .
K51 N3 C1 C6 .
K51 C6 N3 H6 .
K51 H6 C6 . .
K51 N1 N2 C4 .
K51 C4 N1 N5 .
K51 C3 C4 C2 .
K51 H3 C3 . .
K51 C2 C3 H2 .
K51 H2 C2 . .
K51 N5 C4 C14 .
K51 HN5 N5 . .
K51 C14 N5 C15 .
K51 H14 C14 . .
K51 C16 C14 C17 .
K51 H16 C16 . .
K51 C18 C16 H181 .
K51 H183 C18 . .
K51 H182 C18 . .
K51 H181 C18 . .
K51 C17 C16 H171 .
K51 H173 C17 . .
K51 H172 C17 . .
K51 H171 C17 . .
K51 C15 C14 O1 .
K51 H151 C15 . .
K51 H152 C15 . .
K51 O1 C15 HO1 .
K51 HO1 O1 . END
K51 C10 C11 . ADD
K51 C5 C6 . ADD
K51 C1 C2 . 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
K51 C13 N4 triple 1.158 0.020
K51 C10 C13 single 1.285 0.020
K51 C9 C10 single 1.390 0.020
K51 C10 C11 double 1.390 0.020
K51 C11 C12 single 1.390 0.020
K51 H11 C11 single 1.083 0.020
K51 C12 C7 double 1.390 0.020
K51 H12 C12 single 1.083 0.020
K51 C7 C8 single 1.390 0.020
K51 C5 C7 single 1.490 0.020
K51 C8 C9 double 1.390 0.020
K51 H8 C8 single 1.083 0.020
K51 H9 C9 single 1.083 0.020
K51 N2 C5 single 1.337 0.020
K51 C5 C6 double 1.387 0.020
K51 C6 N3 single 1.350 0.020
K51 H6 C6 single 1.083 0.020
K51 N3 C1 double 1.350 0.020
K51 C1 C2 single 1.390 0.020
K51 C1 N2 single 1.337 0.020
K51 C2 C3 double 1.390 0.020
K51 H2 C2 single 1.083 0.020
K51 C3 C4 single 1.390 0.020
K51 H3 C3 single 1.083 0.020
K51 N5 C4 single 1.350 0.020
K51 C4 N1 double 1.350 0.020
K51 N1 N2 single 1.400 0.020
K51 C14 N5 single 1.450 0.020
K51 HN5 N5 single 1.010 0.020
K51 C16 C14 single 1.524 0.020
K51 C15 C14 single 1.524 0.020
K51 H14 C14 single 1.099 0.020
K51 O1 C15 single 1.432 0.020
K51 H151 C15 single 1.092 0.020
K51 H152 C15 single 1.092 0.020
K51 HO1 O1 single 0.967 0.020
K51 C18 C16 single 1.524 0.020
K51 C17 C16 single 1.524 0.020
K51 H16 C16 single 1.099 0.020
K51 H171 C17 single 1.059 0.020
K51 H172 C17 single 1.059 0.020
K51 H173 C17 single 1.059 0.020
K51 H181 C18 single 1.059 0.020
K51 H182 C18 single 1.059 0.020
K51 H183 C18 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
K51 N4 C13 C10 180.000 3.000
K51 C13 C10 C9 120.000 3.000
K51 C13 C10 C11 120.000 3.000
K51 C9 C10 C11 120.000 3.000
K51 C10 C9 H9 120.000 3.000
K51 C10 C9 C8 120.000 3.000
K51 H9 C9 C8 120.000 3.000
K51 C9 C8 H8 120.000 3.000
K51 C9 C8 C7 120.000 3.000
K51 H8 C8 C7 120.000 3.000
K51 C8 C7 C12 120.000 3.000
K51 C8 C7 C5 120.000 3.000
K51 C12 C7 C5 120.000 3.000
K51 C7 C12 H12 120.000 3.000
K51 C7 C12 C11 120.000 3.000
K51 H12 C12 C11 120.000 3.000
K51 C12 C11 H11 120.000 3.000
K51 C12 C11 C10 120.000 3.000
K51 H11 C11 C10 120.000 3.000
K51 C7 C5 N2 108.000 3.000
K51 C7 C5 C6 126.000 3.000
K51 N2 C5 C6 108.000 3.000
K51 C5 N2 C1 108.000 3.000
K51 C5 N2 N1 120.000 3.000
K51 C1 N2 N1 120.000 3.000
K51 N2 C1 N3 108.000 3.000
K51 N2 C1 C2 120.000 3.000
K51 N3 C1 C2 132.000 3.000
K51 C1 N3 C6 108.000 3.000
K51 N3 C6 H6 126.000 3.000
K51 N3 C6 C5 108.000 3.000
K51 H6 C6 C5 126.000 3.000
K51 N2 N1 C4 120.000 3.000
K51 N1 C4 C3 120.000 3.000
K51 N1 C4 N5 120.000 3.000
K51 C3 C4 N5 120.000 3.000
K51 C4 C3 H3 120.000 3.000
K51 C4 C3 C2 120.000 3.000
K51 H3 C3 C2 120.000 3.000
K51 C3 C2 H2 120.000 3.000
K51 C3 C2 C1 120.000 3.000
K51 H2 C2 C1 120.000 3.000
K51 C4 N5 HN5 120.000 3.000
K51 C4 N5 C14 120.000 3.000
K51 HN5 N5 C14 118.500 3.000
K51 N5 C14 H14 108.550 3.000
K51 N5 C14 C16 110.000 3.000
K51 N5 C14 C15 110.000 3.000
K51 H14 C14 C16 108.340 3.000
K51 H14 C14 C15 108.340 3.000
K51 C16 C14 C15 111.000 3.000
K51 C14 C16 H16 108.340 3.000
K51 C14 C16 C18 111.000 3.000
K51 C14 C16 C17 111.000 3.000
K51 H16 C16 C18 108.340 3.000
K51 H16 C16 C17 108.340 3.000
K51 C18 C16 C17 111.000 3.000
K51 C16 C18 H183 109.470 3.000
K51 C16 C18 H182 109.470 3.000
K51 C16 C18 H181 109.470 3.000
K51 H183 C18 H182 109.470 3.000
K51 H183 C18 H181 109.470 3.000
K51 H182 C18 H181 109.470 3.000
K51 C16 C17 H173 109.470 3.000
K51 C16 C17 H172 109.470 3.000
K51 C16 C17 H171 109.470 3.000
K51 H173 C17 H172 109.470 3.000
K51 H173 C17 H171 109.470 3.000
K51 H172 C17 H171 109.470 3.000
K51 C14 C15 H151 109.470 3.000
K51 C14 C15 H152 109.470 3.000
K51 C14 C15 O1 109.470 3.000
K51 H151 C15 H152 107.900 3.000
K51 H151 C15 O1 109.470 3.000
K51 H152 C15 O1 109.470 3.000
K51 C15 O1 HO1 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
K51 var_1 N4 C13 C10 C9 -12.217 20.000 1
K51 CONST_1 C13 C10 C11 C12 180.000 0.000 0
K51 CONST_2 C13 C10 C9 C8 180.000 0.000 0
K51 CONST_3 C10 C9 C8 C7 0.000 0.000 0
K51 CONST_4 C9 C8 C7 C5 180.000 0.000 0
K51 CONST_5 C8 C7 C12 C11 0.000 0.000 0
K51 CONST_6 C7 C12 C11 C10 0.000 0.000 0
K51 var_2 C8 C7 C5 N2 5.018 20.000 1
K51 CONST_7 C7 C5 C6 N3 180.000 0.000 0
K51 CONST_8 C7 C5 N2 N1 0.000 0.000 0
K51 CONST_9 C5 N2 C1 N3 0.000 0.000 0
K51 CONST_10 N2 C1 C2 C3 0.000 0.000 0
K51 CONST_11 N2 C1 N3 C6 0.000 0.000 0
K51 CONST_12 C1 N3 C6 C5 0.000 0.000 0
K51 CONST_13 C5 N2 N1 C4 180.000 0.000 0
K51 CONST_14 N2 N1 C4 N5 180.000 0.000 0
K51 CONST_15 N1 C4 C3 C2 0.000 0.000 0
K51 CONST_16 C4 C3 C2 C1 0.000 0.000 0
K51 var_3 N1 C4 N5 C14 0.045 20.000 1
K51 var_4 C4 N5 C14 C15 -155.041 20.000 3
K51 var_5 N5 C14 C16 C17 -179.995 20.000 3
K51 var_6 C14 C16 C18 H181 60.115 20.000 3
K51 var_7 C14 C16 C17 H171 59.997 20.000 3
K51 var_8 N5 C14 C15 O1 -65.058 20.000 3
K51 var_9 C14 C15 O1 HO1 179.962 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
K51 chir_01 C14 N5 C15 C16 positiv
K51 chir_02 C16 C14 C17 C18 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
K51 plan-1 C10 0.020
K51 plan-1 C13 0.020
K51 plan-1 C11 0.020
K51 plan-1 C9 0.020
K51 plan-1 C12 0.020
K51 plan-1 C7 0.020
K51 plan-1 C8 0.020
K51 plan-1 H11 0.020
K51 plan-1 H12 0.020
K51 plan-1 C5 0.020
K51 plan-1 H8 0.020
K51 plan-1 H9 0.020
K51 plan-2 C5 0.020
K51 plan-2 C7 0.020
K51 plan-2 C6 0.020
K51 plan-2 N2 0.020
K51 plan-2 N3 0.020
K51 plan-2 H6 0.020
K51 plan-2 C1 0.020
K51 plan-2 C2 0.020
K51 plan-2 C3 0.020
K51 plan-2 C4 0.020
K51 plan-2 N1 0.020
K51 plan-2 H2 0.020
K51 plan-2 H3 0.020
K51 plan-2 N5 0.020
K51 plan-2 HN5 0.020
K51 plan-3 N5 0.020
K51 plan-3 C4 0.020
K51 plan-3 C14 0.020
K51 plan-3 HN5 0.020
# ------------------------------------------------------
|
