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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
JM1 JM1 'FLOURINATED PYRIDOCARBAZOLE CYCLOPEN' non-polymer 43 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JM1
#
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
JM1 O10 O O 1.000 -19.298 -33.949 -4.778
JM1 C11 C CSP 0.000 -20.331 -33.659 -4.659
JM1 RU12 RU RU 0.000 -22.271 -33.329 -4.391
JM1 C13 C CH1 0.000 -22.576 -31.361 -5.106
JM1 H13 H H 0.000 -22.080 -30.455 -4.730
JM1 C14 C CH1 0.000 -22.131 -32.158 -6.162
JM1 H14 H H 0.000 -21.215 -31.991 -6.746
JM1 C15 C CH1 0.000 -23.054 -33.159 -6.387
JM1 H15 H H 0.000 -23.008 -33.925 -7.174
JM1 C16 C CH1 0.000 -24.097 -32.968 -5.472
JM1 H16 H H 0.000 -25.006 -33.582 -5.407
JM1 C17 C CH1 0.000 -23.816 -31.855 -4.680
JM1 H17 H H 0.000 -24.463 -31.422 -3.904
JM1 N22 N NR5 0.000 -22.141 -33.096 -2.338
JM1 C23 C CR56 0.000 -21.895 -32.153 -1.294
JM1 C28 C CR16 0.000 -21.468 -30.838 -1.419
JM1 H28 H H 0.000 -21.302 -30.384 -2.388
JM1 C27 C CR16 0.000 -21.265 -30.137 -0.246
JM1 H27 H H 0.000 -20.987 -29.093 -0.324
JM1 C26 C CR16 0.000 -21.394 -30.682 1.031
JM1 H26 H H 0.000 -21.157 -30.092 1.908
JM1 C25 C CR16 0.000 -21.835 -32.005 1.160
JM1 H25 H H 0.000 -21.984 -32.448 2.137
JM1 C24 C CR56 0.000 -22.081 -32.748 -0.018
JM1 C30 C CR56 0.000 -22.484 -34.078 -0.251
JM1 C3 C CR56 0.000 -22.876 -35.253 0.449
JM1 C5 C CR5 0.000 -23.101 -35.583 1.796
JM1 O6 O O 0.000 -22.952 -34.842 2.706
JM1 N7 N NR15 0.000 -23.493 -36.891 1.978
JM1 HN7 H H 0.000 -23.689 -37.380 2.875
JM1 C8 C CR5 0.000 -23.567 -37.404 0.702
JM1 O9 O O 0.000 -24.016 -38.526 0.454
JM1 C4 C CR56 0.000 -23.224 -36.419 -0.247
JM1 C31 C CR56 0.000 -22.534 -34.203 -1.635
JM1 C12 C CR66 0.000 -22.860 -35.332 -2.347
JM1 C29 C CR66 0.000 -23.219 -36.478 -1.658
JM1 C21 C CR16 0.000 -23.573 -37.581 -2.418
JM1 H21 H H 0.000 -23.887 -38.513 -1.965
JM1 N18 N NR6 0.000 -22.794 -35.193 -3.729
JM1 C19 C CR16 0.000 -23.120 -36.270 -4.470
JM1 H19 H H 0.000 -23.085 -36.235 -5.552
JM1 C20 C CR6 0.000 -23.500 -37.419 -3.808
JM1 F29 F F 0.000 -23.885 -38.540 -4.637
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
JM1 O10 n/a C11 START
JM1 C11 O10 RU12 .
JM1 RU12 C11 N22 .
JM1 C13 RU12 C17 .
JM1 H13 C13 . .
JM1 C14 C13 C15 .
JM1 H14 C14 . .
JM1 C15 C14 C16 .
JM1 H15 C15 . .
JM1 C16 C15 H16 .
JM1 H16 C16 . .
JM1 C17 C13 H17 .
JM1 H17 C17 . .
JM1 N22 RU12 C23 .
JM1 C23 N22 C28 .
JM1 C28 C23 C27 .
JM1 H28 C28 . .
JM1 C27 C28 C26 .
JM1 H27 C27 . .
JM1 C26 C27 C25 .
JM1 H26 C26 . .
JM1 C25 C26 C24 .
JM1 H25 C25 . .
JM1 C24 C25 C30 .
JM1 C30 C24 C31 .
JM1 C3 C30 C4 .
JM1 C5 C3 N7 .
JM1 O6 C5 . .
JM1 N7 C5 C8 .
JM1 HN7 N7 . .
JM1 C8 N7 O9 .
JM1 O9 C8 . .
JM1 C4 C3 . .
JM1 C31 C30 C12 .
JM1 C12 C31 N18 .
JM1 C29 C12 C21 .
JM1 C21 C29 H21 .
JM1 H21 C21 . .
JM1 N18 C12 C19 .
JM1 C19 N18 C20 .
JM1 H19 C19 . .
JM1 C20 C19 F29 .
JM1 F29 C20 . END
JM1 C20 C21 . ADD
JM1 C29 C4 . ADD
JM1 C4 C8 . ADD
JM1 N18 RU12 . ADD
JM1 RU12 C17 . ADD
JM1 RU12 C16 . ADD
JM1 RU12 C15 . ADD
JM1 RU12 C14 . ADD
JM1 C17 C16 . ADD
JM1 N22 C31 . ADD
JM1 C24 C23 . 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
JM1 F29 C20 single 1.345 0.020
JM1 C20 C19 double 1.390 0.020
JM1 C20 C21 single 1.390 0.020
JM1 C21 C29 double 1.390 0.020
JM1 H21 C21 single 1.083 0.020
JM1 C29 C12 single 1.490 0.020
JM1 C29 C4 single 1.390 0.020
JM1 C4 C3 double 1.490 0.020
JM1 C4 C8 single 1.490 0.020
JM1 O9 C8 double 1.285 0.020
JM1 C8 N7 single 1.340 0.020
JM1 N7 C5 single 1.340 0.020
JM1 HN7 N7 single 1.040 0.020
JM1 C5 C3 single 1.490 0.020
JM1 O6 C5 double 1.285 0.020
JM1 C19 N18 single 1.337 0.020
JM1 H19 C19 single 1.083 0.020
JM1 N18 RU12 single 2.046 0.020
JM1 N18 C12 double 1.337 0.020
JM1 RU12 C15 single 2.151 0.020
JM1 RU12 C14 single 2.128 0.020
JM1 RU12 C16 single 2.152 0.020
JM1 C13 RU12 single 2.116 0.020
JM1 RU12 C17 single 2.155 0.020
JM1 RU12 C11 single 1.986 0.020
JM1 N22 RU12 single 2.070 0.020
JM1 C11 O10 triple 1.130 0.020
JM1 C17 C16 single 1.524 0.020
JM1 C17 C13 single 1.524 0.020
JM1 H17 C17 single 1.099 0.020
JM1 C16 C15 single 1.524 0.020
JM1 H16 C16 single 1.099 0.020
JM1 C15 C14 single 1.524 0.020
JM1 H15 C15 single 1.099 0.020
JM1 C14 C13 single 1.524 0.020
JM1 H14 C14 single 1.099 0.020
JM1 H13 C13 single 1.099 0.020
JM1 N22 C31 single 1.337 0.020
JM1 C23 N22 single 1.337 0.020
JM1 C12 C31 single 1.390 0.020
JM1 C31 C30 double 1.490 0.020
JM1 C30 C24 single 1.490 0.020
JM1 C3 C30 single 1.490 0.020
JM1 C24 C23 single 1.490 0.020
JM1 C24 C25 double 1.390 0.020
JM1 C28 C23 double 1.390 0.020
JM1 C27 C28 single 1.390 0.020
JM1 H28 C28 single 1.083 0.020
JM1 C26 C27 double 1.390 0.020
JM1 H27 C27 single 1.083 0.020
JM1 C25 C26 single 1.390 0.020
JM1 H26 C26 single 1.083 0.020
JM1 H25 C25 single 1.083 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
JM1 O10 C11 RU12 180.000 3.000
JM1 C11 RU12 C13 104.463 3.000
JM1 C11 RU12 N22 95.231 3.000
JM1 C11 RU12 N18 98.162 3.000
JM1 C11 RU12 C17 142.745 3.000
JM1 C11 RU12 C16 142.070 3.000
JM1 C11 RU12 C15 104.094 3.000
JM1 C11 RU12 C14 85.116 3.000
JM1 C13 RU12 N22 103.855 3.000
JM1 N18 RU12 C17 118.902 3.000
JM1 N18 RU12 C16 95.649 3.000
JM1 C17 RU12 C16 41.442 3.000
JM1 N18 RU12 C15 106.213 3.000
JM1 C17 RU12 C15 63.925 3.000
JM1 C16 RU12 C15 41.482 3.000
JM1 N18 RU12 C14 141.953 3.000
JM1 C17 RU12 C14 63.837 3.000
JM1 C16 RU12 C14 62.968 3.000
JM1 C15 RU12 C14 41.729 3.000
JM1 C13 RU12 N18 156.899 3.000
JM1 N22 RU12 N18 78.330 3.000
JM1 C13 RU12 C17 41.801 3.000
JM1 N22 RU12 C17 95.799 3.000
JM1 C13 RU12 C16 63.387 3.000
JM1 N22 RU12 C16 122.169 3.000
JM1 C13 RU12 C15 63.923 3.000
JM1 N22 RU12 C15 159.107 3.000
JM1 C13 RU12 C14 42.091 3.000
JM1 N22 RU12 C14 139.405 3.000
JM1 RU12 C13 H13 109.500 3.000
JM1 RU12 C13 C14 69.368 3.000
JM1 RU12 C13 C17 70.465 3.000
JM1 H13 C13 C14 108.340 3.000
JM1 H13 C13 C17 108.340 3.000
JM1 C14 C13 C17 111.000 3.000
JM1 C13 C14 H14 108.340 3.000
JM1 C13 C14 C15 111.000 3.000
JM1 C13 C14 RU12 68.541 3.000
JM1 H14 C14 C15 108.340 3.000
JM1 H14 C14 RU12 109.500 3.000
JM1 C15 C14 RU12 69.946 3.000
JM1 C14 C15 H15 108.340 3.000
JM1 C14 C15 C16 111.000 3.000
JM1 C14 C15 RU12 68.325 3.000
JM1 H15 C15 C16 108.340 3.000
JM1 H15 C15 RU12 109.500 3.000
JM1 C16 C15 RU12 69.317 3.000
JM1 C15 C16 H16 108.340 3.000
JM1 C15 C16 RU12 69.200 3.000
JM1 C15 C16 C17 111.000 3.000
JM1 RU12 C16 C17 69.361 3.000
JM1 H16 C16 RU12 109.500 3.000
JM1 H16 C16 C17 108.340 3.000
JM1 C13 C17 H17 108.340 3.000
JM1 C13 C17 RU12 67.735 3.000
JM1 C13 C17 C16 111.000 3.000
JM1 RU12 C17 C16 69.197 3.000
JM1 H17 C17 RU12 109.500 3.000
JM1 H17 C17 C16 108.340 3.000
JM1 RU12 N22 C23 108.000 3.000
JM1 RU12 N22 C31 108.000 3.000
JM1 C23 N22 C31 108.000 3.000
JM1 N22 C23 C28 132.000 3.000
JM1 N22 C23 C24 108.000 3.000
JM1 C28 C23 C24 120.000 3.000
JM1 C23 C28 H28 120.000 3.000
JM1 C23 C28 C27 120.000 3.000
JM1 H28 C28 C27 120.000 3.000
JM1 C28 C27 H27 120.000 3.000
JM1 C28 C27 C26 120.000 3.000
JM1 H27 C27 C26 120.000 3.000
JM1 C27 C26 H26 120.000 3.000
JM1 C27 C26 C25 120.000 3.000
JM1 H26 C26 C25 120.000 3.000
JM1 C26 C25 H25 120.000 3.000
JM1 C26 C25 C24 120.000 3.000
JM1 H25 C25 C24 120.000 3.000
JM1 C25 C24 C30 120.000 3.000
JM1 C25 C24 C23 120.000 3.000
JM1 C30 C24 C23 120.000 3.000
JM1 C24 C30 C3 120.000 3.000
JM1 C24 C30 C31 120.000 3.000
JM1 C3 C30 C31 120.000 3.000
JM1 C30 C3 C5 108.000 3.000
JM1 C30 C3 C4 120.000 3.000
JM1 C5 C3 C4 108.000 3.000
JM1 C3 C5 O6 108.000 3.000
JM1 C3 C5 N7 108.000 3.000
JM1 O6 C5 N7 108.000 3.000
JM1 C5 N7 HN7 126.000 3.000
JM1 C5 N7 C8 108.000 3.000
JM1 HN7 N7 C8 126.000 3.000
JM1 N7 C8 O9 108.000 3.000
JM1 N7 C8 C4 108.000 3.000
JM1 O9 C8 C4 108.000 3.000
JM1 C3 C4 C29 120.000 3.000
JM1 C3 C4 C8 108.000 3.000
JM1 C29 C4 C8 120.000 3.000
JM1 C30 C31 C12 120.000 3.000
JM1 C30 C31 N22 108.000 3.000
JM1 C12 C31 N22 120.000 3.000
JM1 C31 C12 C29 120.000 3.000
JM1 C31 C12 N18 120.000 3.000
JM1 C29 C12 N18 120.000 3.000
JM1 C12 C29 C21 120.000 3.000
JM1 C12 C29 C4 120.000 3.000
JM1 C21 C29 C4 120.000 3.000
JM1 C29 C21 H21 120.000 3.000
JM1 C29 C21 C20 120.000 3.000
JM1 H21 C21 C20 120.000 3.000
JM1 C12 N18 C19 120.000 3.000
JM1 C12 N18 RU12 120.000 3.000
JM1 C19 N18 RU12 120.000 3.000
JM1 N18 C19 H19 120.000 3.000
JM1 N18 C19 C20 120.000 3.000
JM1 H19 C19 C20 120.000 3.000
JM1 C19 C20 F29 120.000 3.000
JM1 C19 C20 C21 120.000 3.000
JM1 F29 C20 C21 120.000 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
JM1 var_1 O10 C11 RU12 N22 83.977 20.000 1
JM1 var_2 C11 RU12 C17 C13 -1.495 20.000 1
JM1 var_3 C11 RU12 C16 C15 1.820 20.000 1
JM1 var_4 C11 RU12 C15 C14 -62.001 20.000 1
JM1 var_5 C11 RU12 C14 C13 -120.750 20.000 1
JM1 var_6 C11 RU12 C13 C17 179.065 20.000 1
JM1 var_7 RU12 C13 C14 C15 62.119 20.000 3
JM1 var_8 C13 C14 C15 C16 0.941 20.000 3
JM1 var_9 C14 C15 C16 RU12 -61.443 20.000 3
JM1 var_10 C13 C17 C16 C15 -0.527 20.000 3
JM1 var_11 C11 RU12 N22 C23 86.686 20.000 1
JM1 CONST_1 RU12 N22 C31 C30 180.000 0.000 0
JM1 CONST_2 RU12 N22 C23 C28 0.000 0.000 0
JM1 CONST_3 N22 C23 C28 C27 180.000 0.000 0
JM1 CONST_4 C23 C28 C27 C26 0.000 0.000 0
JM1 CONST_5 C28 C27 C26 C25 0.000 0.000 0
JM1 CONST_6 C27 C26 C25 C24 0.000 0.000 0
JM1 CONST_7 C26 C25 C24 C30 180.000 0.000 0
JM1 CONST_8 C25 C24 C23 N22 180.000 0.000 0
JM1 CONST_9 C25 C24 C30 C31 180.000 0.000 0
JM1 CONST_10 C24 C30 C3 C4 180.000 0.000 0
JM1 CONST_11 C30 C3 C5 N7 180.000 0.000 0
JM1 CONST_12 C3 C5 N7 C8 0.000 0.000 0
JM1 CONST_13 C5 N7 C8 O9 180.000 0.000 0
JM1 CONST_14 C30 C3 C4 C29 0.000 0.000 0
JM1 CONST_15 C3 C4 C8 N7 0.000 0.000 0
JM1 CONST_16 C24 C30 C31 C12 180.000 0.000 0
JM1 CONST_17 C30 C31 C12 N18 -178.184 0.000 0
JM1 CONST_18 C31 C12 C29 C21 178.367 0.000 0
JM1 CONST_19 C12 C29 C4 C3 -0.250 0.000 0
JM1 CONST_20 C12 C29 C21 C20 0.000 0.000 0
JM1 CONST_21 C31 C12 N18 C19 180.000 0.000 0
JM1 var_12 C12 N18 RU12 C11 96.636 20.000 1
JM1 CONST_22 C12 N18 C19 C20 0.000 0.000 0
JM1 CONST_23 N18 C19 C20 F29 180.000 0.000 0
JM1 CONST_24 C19 C20 C21 C29 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
JM1 chir_01 C17 RU12 C16 C13 positiv
JM1 chir_02 C16 RU12 C17 C15 negativ
JM1 chir_03 C15 RU12 C16 C14 negativ
JM1 chir_04 C14 RU12 C15 C13 negativ
JM1 chir_05 C13 RU12 C17 C14 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
JM1 plan-1 C20 0.020
JM1 plan-1 F29 0.020
JM1 plan-1 C21 0.020
JM1 plan-1 C19 0.020
JM1 plan-1 N18 0.020
JM1 plan-1 C29 0.020
JM1 plan-1 H21 0.020
JM1 plan-1 C4 0.020
JM1 plan-1 C12 0.020
JM1 plan-1 C8 0.020
JM1 plan-1 C3 0.020
JM1 plan-1 N7 0.020
JM1 plan-1 C5 0.020
JM1 plan-1 O9 0.020
JM1 plan-1 HN7 0.020
JM1 plan-1 O6 0.020
JM1 plan-1 H19 0.020
JM1 plan-1 RU12 0.020
JM1 plan-1 C31 0.020
JM1 plan-1 C30 0.020
JM1 plan-1 N22 0.020
JM1 plan-1 C24 0.020
JM1 plan-1 C23 0.020
JM1 plan-1 C28 0.020
JM1 plan-1 C27 0.020
JM1 plan-1 C26 0.020
JM1 plan-1 C25 0.020
JM1 plan-1 H28 0.020
JM1 plan-1 H27 0.020
JM1 plan-1 H26 0.020
JM1 plan-1 H25 0.020
# ------------------------------------------------------
|
