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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
MFX MFX '"1-cyclopropyl-6-fluoro-8-methoxy-7-' non-polymer 52 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFX
#
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
MFX O O OC -0.500 0.000 0.000 0.000
MFX C20 C C 0.000 -0.873 -0.889 0.114
MFX O03 O OC -0.500 -0.534 -2.082 0.277
MFX C18 C CR6 0.000 -2.297 -0.531 0.055
MFX C16 C CR16 0.000 -2.683 0.782 -0.125
MFX H16 H H 0.000 -1.919 1.543 -0.223
MFX N N NR6 0.000 -3.970 1.146 -0.183
MFX C06 C CH1 0.000 -4.292 2.562 -0.378
MFX H06 H H 0.000 -5.199 2.785 -0.957
MFX C09 C CH2 0.000 -3.124 3.538 -0.529
MFX H09 H H 0.000 -3.186 4.524 -0.993
MFX H09A H H 0.000 -2.082 3.310 -0.297
MFX C08 C CH2 0.000 -3.949 3.526 0.759
MFX H08A H H 0.000 -4.807 4.171 0.962
MFX H08 H H 0.000 -3.703 2.957 1.658
MFX C19 C CR6 0.000 -3.335 -1.566 0.187
MFX O02 O O 0.000 -3.044 -2.739 0.348
MFX C14 C CR66 0.000 -4.739 -1.128 0.112
MFX C12 C CR66 0.000 -5.007 0.240 -0.075
MFX C13 C CR6 0.000 -6.331 0.669 -0.148
MFX O01 O O2 0.000 -6.613 1.988 -0.328
MFX C C CH3 0.000 -6.764 2.786 0.848
MFX HB H H 0.000 -7.557 2.404 1.436
MFX HA H H 0.000 -5.865 2.762 1.409
MFX H H H 0.000 -6.980 3.785 0.571
MFX C17 C CR16 0.000 -5.787 -2.045 0.222
MFX H17 H H 0.000 -5.576 -3.097 0.365
MFX C15 C CR6 0.000 -7.081 -1.610 0.147
MFX F F F 0.000 -8.095 -2.498 0.254
MFX C11 C CR6 0.000 -7.361 -0.256 -0.037
MFX N01 N NT 0.000 -8.688 0.173 -0.110
MFX C04 C CH2 0.000 -9.418 -0.141 1.139
MFX H04 H H 0.000 -9.418 0.702 1.834
MFX H04A H H 0.000 -9.009 -1.022 1.638
MFX C02 C CH1 0.000 -10.875 -0.434 0.675
MFX H02 H H 0.000 -11.441 -1.032 1.403
MFX C03 C CH2 0.000 -9.392 -0.472 -1.238
MFX H03 H H 0.000 -8.746 -1.198 -1.737
MFX H03A H H 0.000 -9.729 0.272 -1.963
MFX C01 C CH1 0.000 -10.608 -1.193 -0.639
MFX H01 H H 0.000 -10.329 -2.230 -0.403
MFX C05 C CH2 0.000 -11.797 -1.203 -1.572
MFX H05 H H 0.000 -12.569 -1.847 -1.145
MFX H05A H H 0.000 -11.481 -1.606 -2.536
MFX C07 C CH2 0.000 -12.357 0.207 -1.766
MFX H07 H H 0.000 -13.250 0.174 -2.393
MFX H07A H H 0.000 -11.608 0.848 -2.235
MFX C10 C CH2 0.000 -12.720 0.768 -0.386
MFX H10 H H 0.000 -13.425 0.100 0.113
MFX H10A H H 0.000 -13.170 1.757 -0.494
MFX N02 N NH1 0.000 -11.495 0.871 0.410
MFX HN02 H H 0.000 -11.116 1.746 0.742
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
MFX O n/a C20 START
MFX C20 O C18 .
MFX O03 C20 . .
MFX C18 C20 C19 .
MFX C16 C18 N .
MFX H16 C16 . .
MFX N C16 C06 .
MFX C06 N C09 .
MFX H06 C06 . .
MFX C09 C06 C08 .
MFX H09 C09 . .
MFX H09A C09 . .
MFX C08 C09 H08 .
MFX H08A C08 . .
MFX H08 C08 . .
MFX C19 C18 C14 .
MFX O02 C19 . .
MFX C14 C19 C17 .
MFX C12 C14 C13 .
MFX C13 C12 O01 .
MFX O01 C13 C .
MFX C O01 H .
MFX HB C . .
MFX HA C . .
MFX H C . .
MFX C17 C14 C15 .
MFX H17 C17 . .
MFX C15 C17 C11 .
MFX F C15 . .
MFX C11 C15 N01 .
MFX N01 C11 C03 .
MFX C04 N01 C02 .
MFX H04 C04 . .
MFX H04A C04 . .
MFX C02 C04 H02 .
MFX H02 C02 . .
MFX C03 N01 C01 .
MFX H03 C03 . .
MFX H03A C03 . .
MFX C01 C03 C05 .
MFX H01 C01 . .
MFX C05 C01 C07 .
MFX H05 C05 . .
MFX H05A C05 . .
MFX C07 C05 C10 .
MFX H07 C07 . .
MFX H07A C07 . .
MFX C10 C07 N02 .
MFX H10 C10 . .
MFX H10A C10 . .
MFX N02 C10 HN02 .
MFX HN02 N02 . END
MFX N02 C02 . ADD
MFX N C12 . ADD
MFX C01 C02 . ADD
MFX C06 C08 . ADD
MFX C11 C13 . 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
MFX F C15 single 1.345 0.020
MFX O01 C13 single 1.370 0.020
MFX C O01 single 1.426 0.020
MFX O02 C19 double 1.250 0.020
MFX O03 C20 deloc 1.250 0.020
MFX C20 O deloc 1.250 0.020
MFX C03 N01 single 1.469 0.020
MFX C04 N01 single 1.469 0.020
MFX N01 C11 single 1.405 0.020
MFX N02 C02 single 1.450 0.020
MFX N02 C10 single 1.450 0.020
MFX HN02 N02 single 1.010 0.020
MFX C06 N single 1.465 0.020
MFX N C12 single 1.410 0.020
MFX N C16 single 1.337 0.020
MFX C01 C02 single 1.524 0.020
MFX C01 C03 single 1.524 0.020
MFX C05 C01 single 1.524 0.020
MFX H01 C01 single 1.099 0.020
MFX C02 C04 single 1.524 0.020
MFX H02 C02 single 1.099 0.020
MFX H03 C03 single 1.092 0.020
MFX H03A C03 single 1.092 0.020
MFX H04 C04 single 1.092 0.020
MFX H04A C04 single 1.092 0.020
MFX C07 C05 single 1.524 0.020
MFX H05 C05 single 1.092 0.020
MFX H05A C05 single 1.092 0.020
MFX C06 C08 single 1.524 0.020
MFX C09 C06 single 1.524 0.020
MFX H06 C06 single 1.099 0.020
MFX C10 C07 single 1.524 0.020
MFX H07 C07 single 1.092 0.020
MFX H07A C07 single 1.092 0.020
MFX C08 C09 single 1.524 0.020
MFX H08 C08 single 1.092 0.020
MFX H08A C08 single 1.092 0.020
MFX H09 C09 single 1.092 0.020
MFX H09A C09 single 1.092 0.020
MFX H10 C10 single 1.092 0.020
MFX H10A C10 single 1.092 0.020
MFX C11 C13 double 1.487 0.020
MFX C11 C15 single 1.487 0.020
MFX C13 C12 single 1.490 0.020
MFX C12 C14 double 1.490 0.020
MFX C17 C14 single 1.390 0.020
MFX C14 C19 single 1.490 0.020
MFX C15 C17 double 1.390 0.020
MFX C16 C18 double 1.390 0.020
MFX H16 C16 single 1.083 0.020
MFX H17 C17 single 1.083 0.020
MFX C19 C18 single 1.487 0.020
MFX C18 C20 single 1.500 0.020
MFX H C single 1.059 0.020
MFX HA C single 1.059 0.020
MFX HB C 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
MFX O C20 O03 123.000 3.000
MFX O C20 C18 120.000 3.000
MFX O03 C20 C18 120.000 3.000
MFX C20 C18 C16 120.000 3.000
MFX C20 C18 C19 120.000 3.000
MFX C16 C18 C19 120.000 3.000
MFX C18 C16 H16 120.000 3.000
MFX C18 C16 N 120.000 3.000
MFX H16 C16 N 120.000 3.000
MFX C16 N C06 120.000 3.000
MFX C16 N C12 120.000 3.000
MFX C06 N C12 120.000 3.000
MFX N C06 H06 109.470 3.000
MFX N C06 C09 109.470 3.000
MFX N C06 C08 109.470 3.000
MFX H06 C06 C09 108.340 3.000
MFX H06 C06 C08 108.340 3.000
MFX C09 C06 C08 60.000 3.000
MFX C06 C09 H09 109.470 3.000
MFX C06 C09 H09A 109.470 3.000
MFX C06 C09 C08 60.000 3.000
MFX H09 C09 H09A 107.900 3.000
MFX H09 C09 C08 109.470 3.000
MFX H09A C09 C08 109.470 3.000
MFX C09 C08 H08A 109.470 3.000
MFX C09 C08 H08 109.470 3.000
MFX C09 C08 C06 60.000 3.000
MFX H08A C08 H08 107.900 3.000
MFX H08A C08 C06 109.470 3.000
MFX H08 C08 C06 109.470 3.000
MFX C18 C19 O02 120.000 3.000
MFX C18 C19 C14 120.000 3.000
MFX O02 C19 C14 120.000 3.000
MFX C19 C14 C12 120.000 3.000
MFX C19 C14 C17 120.000 3.000
MFX C12 C14 C17 120.000 3.000
MFX C14 C12 C13 120.000 3.000
MFX C14 C12 N 120.000 3.000
MFX C13 C12 N 120.000 3.000
MFX C12 C13 O01 120.000 3.000
MFX C12 C13 C11 120.000 3.000
MFX O01 C13 C11 120.000 3.000
MFX C13 O01 C 120.000 3.000
MFX O01 C HB 109.470 3.000
MFX O01 C HA 109.470 3.000
MFX O01 C H 109.470 3.000
MFX HB C HA 109.470 3.000
MFX HB C H 109.470 3.000
MFX HA C H 109.470 3.000
MFX C14 C17 H17 120.000 3.000
MFX C14 C17 C15 120.000 3.000
MFX H17 C17 C15 120.000 3.000
MFX C17 C15 F 120.000 3.000
MFX C17 C15 C11 120.000 3.000
MFX F C15 C11 120.000 3.000
MFX C15 C11 N01 120.000 3.000
MFX C15 C11 C13 120.000 3.000
MFX N01 C11 C13 120.000 3.000
MFX C11 N01 C04 109.500 3.000
MFX C11 N01 C03 109.500 3.000
MFX C04 N01 C03 109.470 3.000
MFX N01 C04 H04 109.470 3.000
MFX N01 C04 H04A 109.470 3.000
MFX N01 C04 C02 109.500 3.000
MFX H04 C04 H04A 107.900 3.000
MFX H04 C04 C02 109.470 3.000
MFX H04A C04 C02 109.470 3.000
MFX C04 C02 H02 108.340 3.000
MFX C04 C02 N02 110.000 3.000
MFX C04 C02 C01 111.000 3.000
MFX N02 C02 C01 110.000 3.000
MFX H02 C02 N02 108.550 3.000
MFX H02 C02 C01 108.340 3.000
MFX N01 C03 H03 109.470 3.000
MFX N01 C03 H03A 109.470 3.000
MFX N01 C03 C01 109.500 3.000
MFX H03 C03 H03A 107.900 3.000
MFX H03 C03 C01 109.470 3.000
MFX H03A C03 C01 109.470 3.000
MFX C03 C01 H01 108.340 3.000
MFX C03 C01 C05 109.470 3.000
MFX C03 C01 C02 111.000 3.000
MFX H01 C01 C05 108.340 3.000
MFX H01 C01 C02 108.340 3.000
MFX C05 C01 C02 111.000 3.000
MFX C01 C05 H05 109.470 3.000
MFX C01 C05 H05A 109.470 3.000
MFX C01 C05 C07 111.000 3.000
MFX H05 C05 H05A 107.900 3.000
MFX H05 C05 C07 109.470 3.000
MFX H05A C05 C07 109.470 3.000
MFX C05 C07 H07 109.470 3.000
MFX C05 C07 H07A 109.470 3.000
MFX C05 C07 C10 111.000 3.000
MFX H07 C07 H07A 107.900 3.000
MFX H07 C07 C10 109.470 3.000
MFX H07A C07 C10 109.470 3.000
MFX C07 C10 H10 109.470 3.000
MFX C07 C10 H10A 109.470 3.000
MFX C07 C10 N02 112.000 3.000
MFX H10 C10 H10A 107.900 3.000
MFX H10 C10 N02 109.470 3.000
MFX H10A C10 N02 109.470 3.000
MFX C10 N02 HN02 118.500 3.000
MFX C10 N02 C02 120.000 3.000
MFX HN02 N02 C02 118.500 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
MFX var_1 O C20 C18 C19 -179.985 20.000 1
MFX CONST_1 C20 C18 C16 N 180.000 0.000 0
MFX CONST_2 C18 C16 N C06 180.000 0.000 0
MFX CONST_3 C16 N C12 C14 0.000 0.000 0
MFX var_2 C16 N C06 C09 1.091 20.000 1
MFX var_3 N C06 C08 C09 107.504 20.000 3
MFX var_4 N C06 C09 C08 -107.446 20.000 3
MFX CONST_4 C20 C18 C19 C14 180.000 0.000 0
MFX CONST_5 C18 C19 C14 C17 180.000 0.000 0
MFX CONST_6 C19 C14 C12 C13 180.000 0.000 0
MFX CONST_7 C14 C12 C13 O01 180.000 0.000 0
MFX var_5 C12 C13 O01 C -90.054 20.000 1
MFX var_6 C13 O01 C H -179.960 20.000 1
MFX CONST_8 C19 C14 C17 C15 180.000 0.000 0
MFX CONST_9 C14 C17 C15 C11 0.000 0.000 0
MFX CONST_10 C17 C15 C11 N01 180.000 0.000 0
MFX CONST_11 C15 C11 C13 C12 0.000 0.000 0
MFX var_7 C15 C11 N01 C03 -60.009 20.000 1
MFX var_8 C11 N01 C04 C02 -150.000 20.000 1
MFX var_9 N01 C04 C02 N02 -90.000 20.000 3
MFX var_10 C11 N01 C03 C01 120.000 20.000 1
MFX var_11 N01 C03 C01 C05 150.000 20.000 3
MFX var_12 C03 C01 C02 C04 -30.000 20.000 3
MFX var_13 C03 C01 C05 C07 -60.000 20.000 3
MFX var_14 C01 C05 C07 C10 -60.000 20.000 3
MFX var_15 C05 C07 C10 N02 60.000 20.000 3
MFX var_16 C07 C10 N02 C02 -60.000 20.000 3
MFX var_17 C10 N02 C02 C04 150.000 20.000 3
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
MFX chir_01 N01 C03 C04 C11 negativ
MFX chir_02 C01 C02 C03 C05 positiv
MFX chir_03 C02 N02 C01 C04 negativ
MFX chir_04 C06 N C08 C09 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
MFX plan-1 N02 0.020
MFX plan-1 C02 0.020
MFX plan-1 C10 0.020
MFX plan-1 HN02 0.020
MFX plan-2 N 0.020
MFX plan-2 C06 0.020
MFX plan-2 C12 0.020
MFX plan-2 C16 0.020
MFX plan-2 C18 0.020
MFX plan-2 C19 0.020
MFX plan-2 C13 0.020
MFX plan-2 C14 0.020
MFX plan-2 O01 0.020
MFX plan-2 C11 0.020
MFX plan-2 C17 0.020
MFX plan-2 H16 0.020
MFX plan-2 C15 0.020
MFX plan-2 H17 0.020
MFX plan-2 C20 0.020
MFX plan-2 O02 0.020
MFX plan-2 N01 0.020
MFX plan-2 F 0.020
MFX plan-3 C20 0.020
MFX plan-3 O03 0.020
MFX plan-3 O 0.020
MFX plan-3 C18 0.020
# ------------------------------------------------------
|
