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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
MF2 MF2 'CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBA' non-polymer 49 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MF2
#
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
MF2 O19 O O 0.000 0.000 0.000 0.000
MF2 C18 C C1 0.000 -0.347 -0.674 -0.946
MF2 H18 H H 0.000 0.393 -1.111 -1.596
MF2 N17 N NH1 0.000 -1.657 -0.876 -1.185
MF2 HNH H H 0.000 -1.945 -1.439 -1.973
MF2 C16 C CH2 0.000 -2.664 -0.281 -0.303
MF2 H161 H H 0.000 -2.556 0.806 -0.312
MF2 H162 H H 0.000 -2.520 -0.651 0.714
MF2 C15 C CH2 0.000 -4.062 -0.661 -0.794
MF2 H151 H H 0.000 -4.166 -1.748 -0.786
MF2 H152 H H 0.000 -4.203 -0.290 -1.811
MF2 C14 C CH2 0.000 -5.114 -0.040 0.127
MF2 H141 H H 0.000 -5.007 1.047 0.119
MF2 H142 H H 0.000 -4.970 -0.410 1.144
MF2 C13 C CH2 0.000 -6.511 -0.420 -0.362
MF2 H131 H H 0.000 -6.615 -1.507 -0.354
MF2 H132 H H 0.000 -6.652 -0.050 -1.380
MF2 C12 C CH2 0.000 -7.562 0.202 0.559
MF2 H121 H H 0.000 -7.455 1.289 0.551
MF2 H122 H H 0.000 -7.419 -0.169 1.576
MF2 C11 C CH2 0.000 -8.960 -0.178 0.068
MF2 H111 H H 0.000 -9.065 -1.265 0.075
MF2 H112 H H 0.000 -9.101 0.193 -0.949
MF2 C10 C CH2 0.000 -10.010 0.442 0.989
MF2 H101 H H 0.000 -9.903 1.529 0.982
MF2 H102 H H 0.000 -9.866 0.071 2.006
MF2 C9 C CH2 0.000 -11.409 0.063 0.499
MF2 H91 H H 0.000 -11.513 -1.024 0.506
MF2 H92 H H 0.000 -11.550 0.435 -0.518
MF2 N1 N NT 0.000 -12.418 0.659 1.383
MF2 C2 C CH2 0.000 -12.270 0.010 2.691
MF2 H22 H H 0.000 -11.309 0.290 3.128
MF2 H21 H H 0.000 -12.308 -1.074 2.565
MF2 C6 C CH2 0.000 -13.730 0.258 0.859
MF2 H61 H H 0.000 -13.759 -0.827 0.745
MF2 H62 H H 0.000 -13.892 0.730 -0.112
MF2 C5 C CH1 0.000 -14.825 0.700 1.830
MF2 H5 H H 0.000 -14.763 1.786 1.982
MF2 C7 C CH3 0.000 -16.195 0.346 1.247
MF2 H73 H H 0.000 -16.324 0.840 0.319
MF2 H72 H H 0.000 -16.258 -0.702 1.099
MF2 H71 H H 0.000 -16.956 0.652 1.918
MF2 O4 O O2 0.000 -14.656 0.035 3.080
MF2 C3 C CH1 0.000 -13.403 0.457 3.616
MF2 H3 H H 0.000 -13.392 1.553 3.702
MF2 C8 C CH3 0.000 -13.205 -0.163 5.000
MF2 H83 H H 0.000 -13.213 -1.220 4.919
MF2 H82 H H 0.000 -12.276 0.152 5.400
MF2 H81 H H 0.000 -13.989 0.146 5.642
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
MF2 O19 n/a C18 START
MF2 C18 O19 N17 .
MF2 H18 C18 . .
MF2 N17 C18 C16 .
MF2 HNH N17 . .
MF2 C16 N17 C15 .
MF2 H161 C16 . .
MF2 H162 C16 . .
MF2 C15 C16 C14 .
MF2 H151 C15 . .
MF2 H152 C15 . .
MF2 C14 C15 C13 .
MF2 H141 C14 . .
MF2 H142 C14 . .
MF2 C13 C14 C12 .
MF2 H131 C13 . .
MF2 H132 C13 . .
MF2 C12 C13 C11 .
MF2 H121 C12 . .
MF2 H122 C12 . .
MF2 C11 C12 C10 .
MF2 H111 C11 . .
MF2 H112 C11 . .
MF2 C10 C11 C9 .
MF2 H101 C10 . .
MF2 H102 C10 . .
MF2 C9 C10 N1 .
MF2 H91 C9 . .
MF2 H92 C9 . .
MF2 N1 C9 C6 .
MF2 C2 N1 H21 .
MF2 H22 C2 . .
MF2 H21 C2 . .
MF2 C6 N1 C5 .
MF2 H61 C6 . .
MF2 H62 C6 . .
MF2 C5 C6 O4 .
MF2 H5 C5 . .
MF2 C7 C5 H71 .
MF2 H73 C7 . .
MF2 H72 C7 . .
MF2 H71 C7 . .
MF2 O4 C5 C3 .
MF2 C3 O4 C8 .
MF2 H3 C3 . .
MF2 C8 C3 H81 .
MF2 H83 C8 . .
MF2 H82 C8 . .
MF2 H81 C8 . END
MF2 C2 C3 . 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
MF2 C2 C3 single 1.524 0.020
MF2 C2 N1 single 1.469 0.020
MF2 H21 C2 single 1.092 0.020
MF2 H22 C2 single 1.092 0.020
MF2 C3 O4 single 1.426 0.020
MF2 C8 C3 single 1.524 0.020
MF2 H3 C3 single 1.099 0.020
MF2 O4 C5 single 1.426 0.020
MF2 C7 C5 single 1.524 0.020
MF2 H71 C7 single 1.059 0.020
MF2 H72 C7 single 1.059 0.020
MF2 H73 C7 single 1.059 0.020
MF2 H81 C8 single 1.059 0.020
MF2 H82 C8 single 1.059 0.020
MF2 H83 C8 single 1.059 0.020
MF2 C9 C10 single 1.524 0.020
MF2 N1 C9 single 1.469 0.020
MF2 H91 C9 single 1.092 0.020
MF2 H92 C9 single 1.092 0.020
MF2 C10 C11 single 1.524 0.020
MF2 H101 C10 single 1.092 0.020
MF2 H102 C10 single 1.092 0.020
MF2 C11 C12 single 1.524 0.020
MF2 H111 C11 single 1.092 0.020
MF2 H112 C11 single 1.092 0.020
MF2 C12 C13 single 1.524 0.020
MF2 H121 C12 single 1.092 0.020
MF2 H122 C12 single 1.092 0.020
MF2 C13 C14 single 1.524 0.020
MF2 H131 C13 single 1.092 0.020
MF2 H132 C13 single 1.092 0.020
MF2 C14 C15 single 1.524 0.020
MF2 H141 C14 single 1.092 0.020
MF2 H142 C14 single 1.092 0.020
MF2 C15 C16 single 1.524 0.020
MF2 H151 C15 single 1.092 0.020
MF2 H152 C15 single 1.092 0.020
MF2 C16 N17 single 1.450 0.020
MF2 H161 C16 single 1.092 0.020
MF2 H162 C16 single 1.092 0.020
MF2 C6 N1 single 1.469 0.020
MF2 C5 C6 single 1.524 0.020
MF2 H5 C5 single 1.099 0.020
MF2 H61 C6 single 1.092 0.020
MF2 H62 C6 single 1.092 0.020
MF2 N17 C18 single 1.330 0.020
MF2 HNH N17 single 1.010 0.020
MF2 C18 O19 double 1.220 0.020
MF2 H18 C18 single 1.077 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
MF2 O19 C18 H18 123.000 3.000
MF2 O19 C18 N17 120.000 3.000
MF2 H18 C18 N17 120.000 3.000
MF2 C18 N17 HNH 120.000 3.000
MF2 C18 N17 C16 120.000 3.000
MF2 HNH N17 C16 118.500 3.000
MF2 N17 C16 H161 109.470 3.000
MF2 N17 C16 H162 109.470 3.000
MF2 N17 C16 C15 112.000 3.000
MF2 H161 C16 H162 107.900 3.000
MF2 H161 C16 C15 109.470 3.000
MF2 H162 C16 C15 109.470 3.000
MF2 C16 C15 H151 109.470 3.000
MF2 C16 C15 H152 109.470 3.000
MF2 C16 C15 C14 111.000 3.000
MF2 H151 C15 H152 107.900 3.000
MF2 H151 C15 C14 109.470 3.000
MF2 H152 C15 C14 109.470 3.000
MF2 C15 C14 H141 109.470 3.000
MF2 C15 C14 H142 109.470 3.000
MF2 C15 C14 C13 111.000 3.000
MF2 H141 C14 H142 107.900 3.000
MF2 H141 C14 C13 109.470 3.000
MF2 H142 C14 C13 109.470 3.000
MF2 C14 C13 H131 109.470 3.000
MF2 C14 C13 H132 109.470 3.000
MF2 C14 C13 C12 111.000 3.000
MF2 H131 C13 H132 107.900 3.000
MF2 H131 C13 C12 109.470 3.000
MF2 H132 C13 C12 109.470 3.000
MF2 C13 C12 H121 109.470 3.000
MF2 C13 C12 H122 109.470 3.000
MF2 C13 C12 C11 111.000 3.000
MF2 H121 C12 H122 107.900 3.000
MF2 H121 C12 C11 109.470 3.000
MF2 H122 C12 C11 109.470 3.000
MF2 C12 C11 H111 109.470 3.000
MF2 C12 C11 H112 109.470 3.000
MF2 C12 C11 C10 111.000 3.000
MF2 H111 C11 H112 107.900 3.000
MF2 H111 C11 C10 109.470 3.000
MF2 H112 C11 C10 109.470 3.000
MF2 C11 C10 H101 109.470 3.000
MF2 C11 C10 H102 109.470 3.000
MF2 C11 C10 C9 111.000 3.000
MF2 H101 C10 H102 107.900 3.000
MF2 H101 C10 C9 109.470 3.000
MF2 H102 C10 C9 109.470 3.000
MF2 C10 C9 H91 109.470 3.000
MF2 C10 C9 H92 109.470 3.000
MF2 C10 C9 N1 109.470 3.000
MF2 H91 C9 H92 107.900 3.000
MF2 H91 C9 N1 109.470 3.000
MF2 H92 C9 N1 109.470 3.000
MF2 C9 N1 C2 109.470 3.000
MF2 C9 N1 C6 109.470 3.000
MF2 C2 N1 C6 109.470 3.000
MF2 N1 C2 H22 109.470 3.000
MF2 N1 C2 H21 109.470 3.000
MF2 N1 C2 C3 109.500 3.000
MF2 H22 C2 H21 107.900 3.000
MF2 H22 C2 C3 109.470 3.000
MF2 H21 C2 C3 109.470 3.000
MF2 N1 C6 H61 109.470 3.000
MF2 N1 C6 H62 109.470 3.000
MF2 N1 C6 C5 109.500 3.000
MF2 H61 C6 H62 107.900 3.000
MF2 H61 C6 C5 109.470 3.000
MF2 H62 C6 C5 109.470 3.000
MF2 C6 C5 H5 108.340 3.000
MF2 C6 C5 C7 111.000 3.000
MF2 C6 C5 O4 109.470 3.000
MF2 H5 C5 C7 108.340 3.000
MF2 H5 C5 O4 109.470 3.000
MF2 C7 C5 O4 109.470 3.000
MF2 C5 C7 H73 109.470 3.000
MF2 C5 C7 H72 109.470 3.000
MF2 C5 C7 H71 109.470 3.000
MF2 H73 C7 H72 109.470 3.000
MF2 H73 C7 H71 109.470 3.000
MF2 H72 C7 H71 109.470 3.000
MF2 C5 O4 C3 111.800 3.000
MF2 O4 C3 H3 109.470 3.000
MF2 O4 C3 C8 109.470 3.000
MF2 O4 C3 C2 109.470 3.000
MF2 H3 C3 C8 108.340 3.000
MF2 H3 C3 C2 108.340 3.000
MF2 C8 C3 C2 111.000 3.000
MF2 C3 C8 H83 109.470 3.000
MF2 C3 C8 H82 109.470 3.000
MF2 C3 C8 H81 109.470 3.000
MF2 H83 C8 H82 109.470 3.000
MF2 H83 C8 H81 109.470 3.000
MF2 H82 C8 H81 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
MF2 var_1 O19 C18 N17 C16 0.105 20.000 1
MF2 var_2 C18 N17 C16 C15 179.946 20.000 3
MF2 var_3 N17 C16 C15 C14 179.979 20.000 3
MF2 var_4 C16 C15 C14 C13 -179.980 20.000 3
MF2 var_5 C15 C14 C13 C12 -179.990 20.000 3
MF2 var_6 C14 C13 C12 C11 179.954 20.000 3
MF2 var_7 C13 C12 C11 C10 179.970 20.000 3
MF2 var_8 C12 C11 C10 C9 179.993 20.000 3
MF2 var_9 C11 C10 C9 N1 179.985 20.000 3
MF2 var_10 C10 C9 N1 C6 179.990 20.000 1
MF2 var_11 C9 N1 C2 C3 180.000 20.000 1
MF2 var_12 N1 C2 C3 O4 60.000 20.000 3
MF2 var_13 C9 N1 C6 C5 180.000 20.000 1
MF2 var_14 N1 C6 C5 O4 -60.000 20.000 3
MF2 var_15 C6 C5 C7 H71 -179.900 20.000 3
MF2 var_16 C6 C5 O4 C3 60.000 20.000 1
MF2 var_17 C5 O4 C3 C8 180.000 20.000 1
MF2 var_18 O4 C3 C8 H81 -59.786 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
MF2 chir_01 C3 C2 O4 C8 negativ
MF2 chir_02 N1 C2 C9 C6 negativ
MF2 chir_03 C5 O4 C7 C6 positiv
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
MF2 plan-1 N17 0.020
MF2 plan-1 C16 0.020
MF2 plan-1 C18 0.020
MF2 plan-1 HNH 0.020
MF2 plan-1 H18 0.020
MF2 plan-2 C18 0.020
MF2 plan-2 N17 0.020
MF2 plan-2 O19 0.020
MF2 plan-2 H18 0.020
MF2 plan-2 HNH 0.020
# ------------------------------------------------------
|
