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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
GS7 GS7 '2-fluoro-6-{[2-({2-methoxy-4-[(methy' non-polymer 55 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GS7
#
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
GS7 F F F 0.000 0.000 0.000 0.000
GS7 C16 C CR6 0.000 -1.295 -0.172 0.347
GS7 C15 C CR16 0.000 -1.745 -1.415 0.748
GS7 H15 H H 0.000 -1.057 -2.252 0.783
GS7 C14 C CR16 0.000 -3.070 -1.597 1.103
GS7 H14 H H 0.000 -3.413 -2.575 1.416
GS7 C13 C CR16 0.000 -3.957 -0.539 1.063
GS7 H13 H H 0.000 -4.992 -0.692 1.340
GS7 C12 C CR6 0.000 -3.523 0.719 0.669
GS7 C17 C CR6 0.000 -2.182 0.909 0.301
GS7 C18 C C 0.000 -1.710 2.238 -0.124
GS7 N4 N NH2 0.000 -1.233 3.107 0.789
GS7 HN4A H H 0.000 -1.198 2.851 1.768
GS7 HN4 H H 0.000 -0.907 4.022 0.502
GS7 O4 O O 0.000 -1.752 2.551 -1.298
GS7 N3 N NH1 0.000 -4.415 1.785 0.634
GS7 HN3 H H 0.000 -4.069 2.734 0.661
GS7 C11 C CR6 0.000 -5.777 1.547 0.561
GS7 C19 C CR56 0.000 -6.697 2.602 0.664
GS7 C20 C CR15 0.000 -6.595 4.050 0.844
GS7 H20 H H 0.000 -5.683 4.625 0.940
GS7 C21 C CR15 0.000 -7.849 4.528 0.866
GS7 H21 H H 0.000 -8.116 5.571 0.986
GS7 N5 N NR15 0.000 -8.742 3.498 0.715
GS7 HN5 H H 0.000 -9.777 3.603 0.699
GS7 C22 C CR56 0.000 -8.072 2.312 0.589
GS7 N6 N NRD6 0.000 -8.449 1.045 0.424
GS7 C10 C CR6 0.000 -7.549 0.081 0.332
GS7 N2 N NRD6 0.000 -6.244 0.314 0.397
GS7 N1 N NH1 0.000 -7.985 -1.223 0.160
GS7 HN1 H H 0.000 -7.324 -1.986 0.191
GS7 C9 C CR6 0.000 -9.344 -1.485 -0.058
GS7 C8 C CR16 0.000 -10.169 -0.495 -0.572
GS7 H8 H H 0.000 -9.762 0.481 -0.807
GS7 C7 C CR16 0.000 -11.509 -0.756 -0.785
GS7 H7 H H 0.000 -12.152 0.017 -1.187
GS7 C4 C CR6 0.000 -12.032 -2.000 -0.486
GS7 C5 C CH2 0.000 -13.494 -2.278 -0.719
GS7 H5 H H 0.000 -14.063 -1.354 -0.599
GS7 H5A H H 0.000 -13.844 -3.016 0.006
GS7 S S ST 0.000 -13.728 -2.919 -2.399
GS7 O3 O OS 0.000 -13.086 -4.183 -2.495
GS7 C6 C CH3 0.000 -15.523 -3.175 -2.456
GS7 H6B H H 0.000 -15.828 -3.561 -3.407
GS7 H6A H H 0.000 -15.838 -3.871 -1.706
GS7 H6 H H 0.000 -16.049 -2.258 -2.293
GS7 O2 O OS 0.000 -13.387 -1.896 -3.326
GS7 C3 C CR16 0.000 -11.216 -2.990 0.033
GS7 H3 H H 0.000 -11.629 -3.963 0.270
GS7 C2 C CR6 0.000 -9.871 -2.738 0.249
GS7 O1 O O2 0.000 -9.068 -3.709 0.759
GS7 C1 C CH3 0.000 -9.679 -4.968 1.049
GS7 H1B H H 0.000 -10.089 -5.375 0.161
GS7 H1A H H 0.000 -8.951 -5.633 1.438
GS7 H1 H H 0.000 -10.449 -4.832 1.763
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
GS7 F n/a C16 START
GS7 C16 F C15 .
GS7 C15 C16 C14 .
GS7 H15 C15 . .
GS7 C14 C15 C13 .
GS7 H14 C14 . .
GS7 C13 C14 C12 .
GS7 H13 C13 . .
GS7 C12 C13 N3 .
GS7 C17 C12 C18 .
GS7 C18 C17 O4 .
GS7 N4 C18 HN4 .
GS7 HN4A N4 . .
GS7 HN4 N4 . .
GS7 O4 C18 . .
GS7 N3 C12 C11 .
GS7 HN3 N3 . .
GS7 C11 N3 C19 .
GS7 C19 C11 C22 .
GS7 C20 C19 C21 .
GS7 H20 C20 . .
GS7 C21 C20 N5 .
GS7 H21 C21 . .
GS7 N5 C21 HN5 .
GS7 HN5 N5 . .
GS7 C22 C19 N6 .
GS7 N6 C22 C10 .
GS7 C10 N6 N1 .
GS7 N2 C10 . .
GS7 N1 C10 C9 .
GS7 HN1 N1 . .
GS7 C9 N1 C8 .
GS7 C8 C9 C7 .
GS7 H8 C8 . .
GS7 C7 C8 C4 .
GS7 H7 C7 . .
GS7 C4 C7 C3 .
GS7 C5 C4 S .
GS7 H5 C5 . .
GS7 H5A C5 . .
GS7 S C5 O2 .
GS7 O3 S . .
GS7 C6 S H6 .
GS7 H6B C6 . .
GS7 H6A C6 . .
GS7 H6 C6 . .
GS7 O2 S . .
GS7 C3 C4 C2 .
GS7 H3 C3 . .
GS7 C2 C3 O1 .
GS7 O1 C2 C1 .
GS7 C1 O1 H1 .
GS7 H1B C1 . .
GS7 H1A C1 . .
GS7 H1 C1 . END
GS7 C11 N2 . ADD
GS7 C22 N5 . ADD
GS7 C9 C2 . ADD
GS7 C17 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
GS7 C11 N2 double 1.350 0.020
GS7 C19 C11 single 1.490 0.020
GS7 C11 N3 single 1.350 0.020
GS7 N2 C10 single 1.350 0.020
GS7 C22 C19 double 1.490 0.020
GS7 C20 C19 single 1.440 0.020
GS7 C22 N5 single 1.340 0.020
GS7 N6 C22 single 1.355 0.020
GS7 N5 C21 single 1.350 0.020
GS7 C21 C20 double 1.380 0.020
GS7 C10 N6 double 1.350 0.020
GS7 N1 C10 single 1.350 0.020
GS7 C9 N1 single 1.350 0.020
GS7 C9 C2 double 1.487 0.020
GS7 C8 C9 single 1.390 0.020
GS7 O1 C2 single 1.370 0.020
GS7 C2 C3 single 1.390 0.020
GS7 C1 O1 single 1.426 0.020
GS7 C7 C8 double 1.390 0.020
GS7 C4 C7 single 1.390 0.020
GS7 C3 C4 double 1.390 0.020
GS7 C5 C4 single 1.511 0.020
GS7 S C5 single 1.662 0.020
GS7 O2 S double 1.436 0.020
GS7 O3 S double 1.436 0.020
GS7 C6 S single 1.662 0.020
GS7 O4 C18 double 1.220 0.020
GS7 N4 C18 single 1.332 0.020
GS7 C18 C17 single 1.500 0.020
GS7 C17 C16 double 1.487 0.020
GS7 C17 C12 single 1.487 0.020
GS7 C16 F single 1.345 0.020
GS7 C15 C16 single 1.390 0.020
GS7 C14 C15 double 1.390 0.020
GS7 C13 C14 single 1.390 0.020
GS7 C12 C13 double 1.390 0.020
GS7 N3 C12 single 1.350 0.020
GS7 HN5 N5 single 1.040 0.020
GS7 H21 C21 single 1.083 0.020
GS7 H20 C20 single 1.083 0.020
GS7 HN1 N1 single 1.010 0.020
GS7 H1 C1 single 1.059 0.020
GS7 H1A C1 single 1.059 0.020
GS7 H1B C1 single 1.059 0.020
GS7 H8 C8 single 1.083 0.020
GS7 H7 C7 single 1.083 0.020
GS7 H3 C3 single 1.083 0.020
GS7 H5 C5 single 1.092 0.020
GS7 H5A C5 single 1.092 0.020
GS7 H6 C6 single 1.059 0.020
GS7 H6A C6 single 1.059 0.020
GS7 H6B C6 single 1.059 0.020
GS7 HN4 N4 single 1.010 0.020
GS7 HN4A N4 single 1.010 0.020
GS7 H15 C15 single 1.083 0.020
GS7 H14 C14 single 1.083 0.020
GS7 H13 C13 single 1.083 0.020
GS7 HN3 N3 single 1.010 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
GS7 F C16 C15 120.000 3.000
GS7 F C16 C17 120.000 3.000
GS7 C15 C16 C17 120.000 3.000
GS7 C16 C15 H15 120.000 3.000
GS7 C16 C15 C14 120.000 3.000
GS7 H15 C15 C14 120.000 3.000
GS7 C15 C14 H14 120.000 3.000
GS7 C15 C14 C13 120.000 3.000
GS7 H14 C14 C13 120.000 3.000
GS7 C14 C13 H13 120.000 3.000
GS7 C14 C13 C12 120.000 3.000
GS7 H13 C13 C12 120.000 3.000
GS7 C13 C12 C17 120.000 3.000
GS7 C13 C12 N3 120.000 3.000
GS7 C17 C12 N3 120.000 3.000
GS7 C12 C17 C18 120.000 3.000
GS7 C12 C17 C16 120.000 3.000
GS7 C18 C17 C16 120.000 3.000
GS7 C17 C18 N4 120.000 3.000
GS7 C17 C18 O4 120.500 3.000
GS7 N4 C18 O4 123.000 3.000
GS7 C18 N4 HN4A 120.000 3.000
GS7 C18 N4 HN4 120.000 3.000
GS7 HN4A N4 HN4 120.000 3.000
GS7 C12 N3 HN3 120.000 3.000
GS7 C12 N3 C11 120.000 3.000
GS7 HN3 N3 C11 120.000 3.000
GS7 N3 C11 C19 120.000 3.000
GS7 N3 C11 N2 120.000 3.000
GS7 C19 C11 N2 120.000 3.000
GS7 C11 C19 C20 132.000 3.000
GS7 C11 C19 C22 120.000 3.000
GS7 C20 C19 C22 120.000 3.000
GS7 C19 C20 H20 108.000 3.000
GS7 C19 C20 C21 108.000 3.000
GS7 H20 C20 C21 126.000 3.000
GS7 C20 C21 H21 126.000 3.000
GS7 C20 C21 N5 108.000 3.000
GS7 H21 C21 N5 126.000 3.000
GS7 C21 N5 HN5 126.000 3.000
GS7 C21 N5 C22 108.000 3.000
GS7 HN5 N5 C22 126.000 3.000
GS7 C19 C22 N6 120.000 3.000
GS7 C19 C22 N5 108.000 3.000
GS7 N6 C22 N5 132.000 3.000
GS7 C22 N6 C10 120.000 3.000
GS7 N6 C10 N2 120.000 3.000
GS7 N6 C10 N1 120.000 3.000
GS7 N2 C10 N1 120.000 3.000
GS7 C10 N2 C11 120.000 3.000
GS7 C10 N1 HN1 120.000 3.000
GS7 C10 N1 C9 120.000 3.000
GS7 HN1 N1 C9 120.000 3.000
GS7 N1 C9 C8 120.000 3.000
GS7 N1 C9 C2 120.000 3.000
GS7 C8 C9 C2 120.000 3.000
GS7 C9 C8 H8 120.000 3.000
GS7 C9 C8 C7 120.000 3.000
GS7 H8 C8 C7 120.000 3.000
GS7 C8 C7 H7 120.000 3.000
GS7 C8 C7 C4 120.000 3.000
GS7 H7 C7 C4 120.000 3.000
GS7 C7 C4 C5 120.000 3.000
GS7 C7 C4 C3 120.000 3.000
GS7 C5 C4 C3 120.000 3.000
GS7 C4 C5 H5 109.470 3.000
GS7 C4 C5 H5A 109.470 3.000
GS7 C4 C5 S 109.500 3.000
GS7 H5 C5 H5A 107.900 3.000
GS7 H5 C5 S 109.500 3.000
GS7 H5A C5 S 109.500 3.000
GS7 C5 S C6 109.500 3.000
GS7 C5 S O3 109.500 3.000
GS7 C5 S O2 109.500 3.000
GS7 C6 S O3 109.500 3.000
GS7 C6 S O2 109.500 3.000
GS7 O3 S O2 109.500 3.000
GS7 S C6 H6B 109.500 3.000
GS7 S C6 H6A 109.500 3.000
GS7 S C6 H6 109.500 3.000
GS7 H6B C6 H6A 109.470 3.000
GS7 H6B C6 H6 109.470 3.000
GS7 H6A C6 H6 109.470 3.000
GS7 C4 C3 H3 120.000 3.000
GS7 C4 C3 C2 120.000 3.000
GS7 H3 C3 C2 120.000 3.000
GS7 C3 C2 O1 120.000 3.000
GS7 C3 C2 C9 120.000 3.000
GS7 O1 C2 C9 120.000 3.000
GS7 C2 O1 C1 120.000 3.000
GS7 O1 C1 H1B 109.470 3.000
GS7 O1 C1 H1A 109.470 3.000
GS7 O1 C1 H1 109.470 3.000
GS7 H1B C1 H1A 109.470 3.000
GS7 H1B C1 H1 109.470 3.000
GS7 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
GS7 CONST_1 F C16 C15 C14 180.000 0.000 0
GS7 CONST_2 C16 C15 C14 C13 0.000 0.000 0
GS7 CONST_3 C15 C14 C13 C12 0.000 0.000 0
GS7 CONST_4 C14 C13 C12 N3 180.000 0.000 0
GS7 CONST_5 C13 C12 C17 C18 180.000 0.000 0
GS7 CONST_6 C12 C17 C16 F 180.000 0.000 0
GS7 var_1 C12 C17 C18 O4 -90.184 20.000 1
GS7 CONST_7 C17 C18 N4 HN4 180.000 0.000 0
GS7 var_2 C13 C12 N3 C11 -20.936 20.000 1
GS7 var_3 C12 N3 C11 C19 173.372 20.000 1
GS7 CONST_8 N3 C11 N2 C10 180.000 0.000 0
GS7 CONST_9 N3 C11 C19 C22 180.000 0.000 0
GS7 CONST_10 C11 C19 C20 C21 180.000 0.000 0
GS7 CONST_11 C19 C20 C21 N5 0.000 0.000 0
GS7 CONST_12 C20 C21 N5 C22 0.000 0.000 0
GS7 CONST_13 C11 C19 C22 N6 0.000 0.000 0
GS7 CONST_14 C19 C22 N5 C21 0.000 0.000 0
GS7 CONST_15 C19 C22 N6 C10 0.000 0.000 0
GS7 CONST_16 C22 N6 C10 N1 180.000 0.000 0
GS7 CONST_17 N6 C10 N2 C11 0.000 0.000 0
GS7 var_4 N6 C10 N1 C9 6.883 20.000 1
GS7 var_5 C10 N1 C9 C8 23.148 20.000 1
GS7 CONST_18 N1 C9 C2 C3 180.000 0.000 0
GS7 CONST_19 N1 C9 C8 C7 180.000 0.000 0
GS7 CONST_20 C9 C8 C7 C4 0.000 0.000 0
GS7 CONST_21 C8 C7 C4 C3 0.000 0.000 0
GS7 var_6 C7 C4 C5 S 90.013 20.000 2
GS7 var_7 C4 C5 S O2 -65.523 20.000 1
GS7 var_8 C5 S C6 H6 60.017 20.000 1
GS7 CONST_22 C7 C4 C3 C2 0.000 0.000 0
GS7 CONST_23 C4 C3 C2 O1 180.000 0.000 0
GS7 var_9 C3 C2 O1 C1 0.027 20.000 1
GS7 var_10 C2 O1 C1 H1 -60.004 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
GS7 chir_01 S C5 O2 O3 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
GS7 plan-1 C11 0.020
GS7 plan-1 N2 0.020
GS7 plan-1 C19 0.020
GS7 plan-1 N3 0.020
GS7 plan-1 N6 0.020
GS7 plan-1 C10 0.020
GS7 plan-1 C22 0.020
GS7 plan-1 C20 0.020
GS7 plan-1 N5 0.020
GS7 plan-1 C21 0.020
GS7 plan-1 HN5 0.020
GS7 plan-1 H21 0.020
GS7 plan-1 H20 0.020
GS7 plan-1 N1 0.020
GS7 plan-1 HN3 0.020
GS7 plan-1 HN1 0.020
GS7 plan-2 N1 0.020
GS7 plan-2 C10 0.020
GS7 plan-2 C9 0.020
GS7 plan-2 HN1 0.020
GS7 plan-3 C9 0.020
GS7 plan-3 N1 0.020
GS7 plan-3 C2 0.020
GS7 plan-3 C8 0.020
GS7 plan-3 C7 0.020
GS7 plan-3 C4 0.020
GS7 plan-3 C3 0.020
GS7 plan-3 O1 0.020
GS7 plan-3 H8 0.020
GS7 plan-3 H7 0.020
GS7 plan-3 C5 0.020
GS7 plan-3 H3 0.020
GS7 plan-3 HN1 0.020
GS7 plan-4 C18 0.020
GS7 plan-4 O4 0.020
GS7 plan-4 N4 0.020
GS7 plan-4 C17 0.020
GS7 plan-4 HN4A 0.020
GS7 plan-4 HN4 0.020
GS7 plan-5 N4 0.020
GS7 plan-5 C18 0.020
GS7 plan-5 HN4 0.020
GS7 plan-5 HN4A 0.020
GS7 plan-6 C17 0.020
GS7 plan-6 C18 0.020
GS7 plan-6 C16 0.020
GS7 plan-6 C12 0.020
GS7 plan-6 C15 0.020
GS7 plan-6 C14 0.020
GS7 plan-6 C13 0.020
GS7 plan-6 F 0.020
GS7 plan-6 H15 0.020
GS7 plan-6 H14 0.020
GS7 plan-6 H13 0.020
GS7 plan-6 N3 0.020
GS7 plan-6 HN3 0.020
GS7 plan-7 N3 0.020
GS7 plan-7 C11 0.020
GS7 plan-7 C12 0.020
GS7 plan-7 HN3 0.020
# ------------------------------------------------------
|
