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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
GK4 GK4 '"N-(cyclopropylmethyl)-2'-methyl-5'-' non-polymer 47 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GK4
#
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
GK4 O2 O O 0.000 0.000 0.000 0.000
GK4 C17 C C 0.000 -0.892 0.532 0.631
GK4 N3 N NH1 0.000 -0.612 1.554 1.462
GK4 HN3 H H 0.000 -1.354 1.996 1.987
GK4 C18 C CH2 0.000 0.767 2.027 1.605
GK4 H18 H H 0.000 1.138 2.364 0.635
GK4 H18A H H 0.000 1.395 1.211 1.969
GK4 C19 C CH1 0.000 0.808 3.188 2.601
GK4 H19 H H 0.000 0.044 3.186 3.391
GK4 C20 C CH2 0.000 1.246 4.555 2.075
GK4 H20 H H 0.000 1.019 5.513 2.548
GK4 H20A H H 0.000 1.730 4.732 1.112
GK4 C21 C CH2 0.000 2.182 3.747 2.977
GK4 H21A H H 0.000 2.250 3.849 4.062
GK4 H21 H H 0.000 2.962 3.068 2.626
GK4 C14 C CR6 0.000 -2.284 0.060 0.482
GK4 C15 C CR16 0.000 -2.575 -0.997 -0.384
GK4 H15 H H 0.000 -1.781 -1.471 -0.947
GK4 C16 C CR16 0.000 -3.873 -1.436 -0.521
GK4 H16 H H 0.000 -4.100 -2.256 -1.192
GK4 C11 C CR6 0.000 -4.897 -0.825 0.203
GK4 C12 C CR16 0.000 -4.608 0.233 1.064
GK4 H12 H H 0.000 -5.404 0.709 1.623
GK4 C13 C CR16 0.000 -3.311 0.673 1.203
GK4 H13 H H 0.000 -3.087 1.495 1.872
GK4 C9 C CR6 0.000 -6.294 -1.299 0.054
GK4 C10 C CR16 0.000 -7.295 -0.410 -0.325
GK4 H10 H H 0.000 -7.057 0.630 -0.507
GK4 C4 C CR6 0.000 -8.605 -0.864 -0.469
GK4 C5 C CR16 0.000 -8.907 -2.204 -0.221
GK4 H5 H H 0.000 -9.925 -2.557 -0.327
GK4 C6 C CR16 0.000 -7.910 -3.079 0.160
GK4 H6 H H 0.000 -8.149 -4.118 0.351
GK4 C7 C CR6 0.000 -6.608 -2.636 0.298
GK4 C8 C CH3 0.000 -5.527 -3.599 0.715
GK4 H8B H H 0.000 -4.828 -3.098 1.333
GK4 H8A H H 0.000 -5.959 -4.404 1.251
GK4 H8 H H 0.000 -5.035 -3.971 -0.145
GK4 C3 C CR5 0.000 -9.673 0.073 -0.878
GK4 O1 O O2 0.000 -10.976 -0.226 -1.049
GK4 C2 C CR5 0.000 -11.582 0.917 -1.416
GK4 C1 C CH3 0.000 -13.047 1.089 -1.722
GK4 H1B H H 0.000 -13.170 1.861 -2.437
GK4 H1A H H 0.000 -13.436 0.183 -2.110
GK4 H1 H H 0.000 -13.566 1.344 -0.835
GK4 N1 N NRD5 0.000 -10.671 1.848 -1.466
GK4 N2 N NRD5 0.000 -9.529 1.349 -1.145
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
GK4 O2 n/a C17 START
GK4 C17 O2 C14 .
GK4 N3 C17 C18 .
GK4 HN3 N3 . .
GK4 C18 N3 C19 .
GK4 H18 C18 . .
GK4 H18A C18 . .
GK4 C19 C18 C20 .
GK4 H19 C19 . .
GK4 C20 C19 C21 .
GK4 H20 C20 . .
GK4 H20A C20 . .
GK4 C21 C20 H21 .
GK4 H21A C21 . .
GK4 H21 C21 . .
GK4 C14 C17 C15 .
GK4 C15 C14 C16 .
GK4 H15 C15 . .
GK4 C16 C15 C11 .
GK4 H16 C16 . .
GK4 C11 C16 C9 .
GK4 C12 C11 C13 .
GK4 H12 C12 . .
GK4 C13 C12 H13 .
GK4 H13 C13 . .
GK4 C9 C11 C10 .
GK4 C10 C9 C4 .
GK4 H10 C10 . .
GK4 C4 C10 C3 .
GK4 C5 C4 C6 .
GK4 H5 C5 . .
GK4 C6 C5 C7 .
GK4 H6 C6 . .
GK4 C7 C6 C8 .
GK4 C8 C7 H8 .
GK4 H8B C8 . .
GK4 H8A C8 . .
GK4 H8 C8 . .
GK4 C3 C4 O1 .
GK4 O1 C3 C2 .
GK4 C2 O1 N1 .
GK4 C1 C2 H1 .
GK4 H1B C1 . .
GK4 H1A C1 . .
GK4 H1 C1 . .
GK4 N1 C2 N2 .
GK4 N2 N1 . END
GK4 C19 C21 . ADD
GK4 C14 C13 . ADD
GK4 C9 C7 . ADD
GK4 C3 N2 . 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
GK4 C8 C7 single 1.506 0.020
GK4 C21 C20 single 1.524 0.020
GK4 C19 C21 single 1.524 0.020
GK4 C7 C6 double 1.390 0.020
GK4 C9 C7 single 1.487 0.020
GK4 C6 C5 single 1.390 0.020
GK4 C20 C19 single 1.524 0.020
GK4 C19 C18 single 1.524 0.020
GK4 C13 C12 double 1.390 0.020
GK4 C12 C11 single 1.390 0.020
GK4 C14 C13 single 1.390 0.020
GK4 C9 C11 single 1.487 0.020
GK4 C10 C9 double 1.390 0.020
GK4 C11 C16 double 1.390 0.020
GK4 C18 N3 single 1.450 0.020
GK4 N3 C17 single 1.330 0.020
GK4 C5 C4 double 1.390 0.020
GK4 C14 C17 single 1.500 0.020
GK4 C15 C14 double 1.390 0.020
GK4 C16 C15 single 1.390 0.020
GK4 C17 O2 double 1.220 0.020
GK4 C4 C10 single 1.390 0.020
GK4 C3 C4 single 1.490 0.020
GK4 O1 C3 single 1.370 0.020
GK4 C3 N2 double 1.350 0.020
GK4 C2 O1 single 1.370 0.020
GK4 N2 N1 single 1.404 0.020
GK4 C1 C2 single 1.506 0.020
GK4 N1 C2 double 1.350 0.020
GK4 HN3 N3 single 1.010 0.020
GK4 H18 C18 single 1.092 0.020
GK4 H18A C18 single 1.092 0.020
GK4 H19 C19 single 1.099 0.020
GK4 H21 C21 single 1.092 0.020
GK4 H21A C21 single 1.092 0.020
GK4 H20 C20 single 1.092 0.020
GK4 H20A C20 single 1.092 0.020
GK4 H13 C13 single 1.083 0.020
GK4 H12 C12 single 1.083 0.020
GK4 H15 C15 single 1.083 0.020
GK4 H16 C16 single 1.083 0.020
GK4 H8 C8 single 1.059 0.020
GK4 H8A C8 single 1.059 0.020
GK4 H8B C8 single 1.059 0.020
GK4 H6 C6 single 1.083 0.020
GK4 H5 C5 single 1.083 0.020
GK4 H10 C10 single 1.083 0.020
GK4 H1 C1 single 1.059 0.020
GK4 H1A C1 single 1.059 0.020
GK4 H1B C1 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
GK4 O2 C17 N3 123.000 3.000
GK4 O2 C17 C14 120.500 3.000
GK4 N3 C17 C14 120.000 3.000
GK4 C17 N3 HN3 120.000 3.000
GK4 C17 N3 C18 121.500 3.000
GK4 HN3 N3 C18 118.500 3.000
GK4 N3 C18 H18 109.470 3.000
GK4 N3 C18 H18A 109.470 3.000
GK4 N3 C18 C19 110.000 3.000
GK4 H18 C18 H18A 107.900 3.000
GK4 H18 C18 C19 109.470 3.000
GK4 H18A C18 C19 109.470 3.000
GK4 C18 C19 H19 108.340 3.000
GK4 C18 C19 C20 109.470 3.000
GK4 C18 C19 C21 109.470 3.000
GK4 H19 C19 C20 108.340 3.000
GK4 H19 C19 C21 108.340 3.000
GK4 C20 C19 C21 60.000 3.000
GK4 C19 C20 H20 109.470 3.000
GK4 C19 C20 H20A 109.470 3.000
GK4 C19 C20 C21 60.000 3.000
GK4 H20 C20 H20A 107.900 3.000
GK4 H20 C20 C21 109.470 3.000
GK4 H20A C20 C21 109.470 3.000
GK4 C20 C21 H21A 109.470 3.000
GK4 C20 C21 H21 109.470 3.000
GK4 C20 C21 C19 60.000 3.000
GK4 H21A C21 H21 107.900 3.000
GK4 H21A C21 C19 109.470 3.000
GK4 H21 C21 C19 109.470 3.000
GK4 C17 C14 C15 120.000 3.000
GK4 C17 C14 C13 120.000 3.000
GK4 C15 C14 C13 120.000 3.000
GK4 C14 C15 H15 120.000 3.000
GK4 C14 C15 C16 120.000 3.000
GK4 H15 C15 C16 120.000 3.000
GK4 C15 C16 H16 120.000 3.000
GK4 C15 C16 C11 120.000 3.000
GK4 H16 C16 C11 120.000 3.000
GK4 C16 C11 C12 120.000 3.000
GK4 C16 C11 C9 120.000 3.000
GK4 C12 C11 C9 120.000 3.000
GK4 C11 C12 H12 120.000 3.000
GK4 C11 C12 C13 120.000 3.000
GK4 H12 C12 C13 120.000 3.000
GK4 C12 C13 H13 120.000 3.000
GK4 C12 C13 C14 120.000 3.000
GK4 H13 C13 C14 120.000 3.000
GK4 C11 C9 C10 120.000 3.000
GK4 C11 C9 C7 120.000 3.000
GK4 C10 C9 C7 120.000 3.000
GK4 C9 C10 H10 120.000 3.000
GK4 C9 C10 C4 120.000 3.000
GK4 H10 C10 C4 120.000 3.000
GK4 C10 C4 C5 120.000 3.000
GK4 C10 C4 C3 120.000 3.000
GK4 C5 C4 C3 120.000 3.000
GK4 C4 C5 H5 120.000 3.000
GK4 C4 C5 C6 120.000 3.000
GK4 H5 C5 C6 120.000 3.000
GK4 C5 C6 H6 120.000 3.000
GK4 C5 C6 C7 120.000 3.000
GK4 H6 C6 C7 120.000 3.000
GK4 C6 C7 C8 120.000 3.000
GK4 C6 C7 C9 120.000 3.000
GK4 C8 C7 C9 120.000 3.000
GK4 C7 C8 H8B 109.470 3.000
GK4 C7 C8 H8A 109.470 3.000
GK4 C7 C8 H8 109.470 3.000
GK4 H8B C8 H8A 109.470 3.000
GK4 H8B C8 H8 109.470 3.000
GK4 H8A C8 H8 109.470 3.000
GK4 C4 C3 O1 126.000 3.000
GK4 C4 C3 N2 126.000 3.000
GK4 O1 C3 N2 108.000 3.000
GK4 C3 O1 C2 108.000 3.000
GK4 O1 C2 C1 108.000 3.000
GK4 O1 C2 N1 108.000 3.000
GK4 C1 C2 N1 126.000 3.000
GK4 C2 C1 H1B 109.470 3.000
GK4 C2 C1 H1A 109.470 3.000
GK4 C2 C1 H1 109.470 3.000
GK4 H1B C1 H1A 109.470 3.000
GK4 H1B C1 H1 109.470 3.000
GK4 H1A C1 H1 109.470 3.000
GK4 C2 N1 N2 108.000 3.000
GK4 N1 N2 C3 108.000 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
GK4 CONST_1 O2 C17 N3 C18 0.000 0.000 0
GK4 var_1 C17 N3 C18 C19 179.977 20.000 3
GK4 var_2 N3 C18 C19 C20 -116.313 20.000 3
GK4 var_3 C18 C19 C21 C20 107.529 20.000 3
GK4 var_4 C18 C19 C20 C21 -107.458 20.000 3
GK4 var_5 O2 C17 C14 C15 -0.020 20.000 1
GK4 CONST_2 C17 C14 C13 C12 180.000 0.000 0
GK4 CONST_3 C17 C14 C15 C16 180.000 0.000 0
GK4 CONST_4 C14 C15 C16 C11 0.000 0.000 0
GK4 CONST_5 C15 C16 C11 C9 180.000 0.000 0
GK4 CONST_6 C16 C11 C12 C13 0.000 0.000 0
GK4 CONST_7 C11 C12 C13 C14 0.000 0.000 0
GK4 CONST_8 C16 C11 C9 C10 180.000 0.000 0
GK4 CONST_9 C11 C9 C7 C6 180.000 0.000 0
GK4 CONST_10 C11 C9 C10 C4 180.000 0.000 0
GK4 CONST_11 C9 C10 C4 C3 180.000 0.000 0
GK4 CONST_12 C10 C4 C5 C6 0.000 0.000 0
GK4 CONST_13 C4 C5 C6 C7 0.000 0.000 0
GK4 CONST_14 C5 C6 C7 C8 180.000 0.000 0
GK4 var_6 C6 C7 C8 H8 95.405 20.000 1
GK4 var_7 C10 C4 C3 O1 -179.733 20.000 1
GK4 CONST_15 C4 C3 N2 N1 180.000 0.000 0
GK4 CONST_16 C4 C3 O1 C2 180.000 0.000 0
GK4 CONST_17 C3 O1 C2 N1 0.000 0.000 0
GK4 var_8 O1 C2 C1 H1 90.001 20.000 1
GK4 CONST_18 O1 C2 N1 N2 0.000 0.000 0
GK4 CONST_19 C2 N1 N2 C3 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
GK4 chir_01 C19 C18 C21 C20 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
GK4 plan-1 C17 0.020
GK4 plan-1 O2 0.020
GK4 plan-1 N3 0.020
GK4 plan-1 C14 0.020
GK4 plan-1 HN3 0.020
GK4 plan-2 N3 0.020
GK4 plan-2 C17 0.020
GK4 plan-2 C18 0.020
GK4 plan-2 HN3 0.020
GK4 plan-3 C14 0.020
GK4 plan-3 C17 0.020
GK4 plan-3 C13 0.020
GK4 plan-3 C15 0.020
GK4 plan-3 C12 0.020
GK4 plan-3 C16 0.020
GK4 plan-3 C11 0.020
GK4 plan-3 H13 0.020
GK4 plan-3 H12 0.020
GK4 plan-3 H15 0.020
GK4 plan-3 H16 0.020
GK4 plan-3 C9 0.020
GK4 plan-4 C9 0.020
GK4 plan-4 C11 0.020
GK4 plan-4 C7 0.020
GK4 plan-4 C10 0.020
GK4 plan-4 C6 0.020
GK4 plan-4 C5 0.020
GK4 plan-4 C4 0.020
GK4 plan-4 C8 0.020
GK4 plan-4 H6 0.020
GK4 plan-4 H5 0.020
GK4 plan-4 H10 0.020
GK4 plan-4 C3 0.020
GK4 plan-5 C3 0.020
GK4 plan-5 C4 0.020
GK4 plan-5 N2 0.020
GK4 plan-5 O1 0.020
GK4 plan-5 N1 0.020
GK4 plan-5 C2 0.020
GK4 plan-5 C1 0.020
# ------------------------------------------------------
|
