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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
ROF ROF '3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLO' non-polymer 40 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ROF
#
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
ROF CL25 CL CL 0.000 0.000 0.000 0.000
ROF C1 C CR6 0.000 -0.763 0.856 1.303
ROF C2 C CR16 0.000 -0.081 1.090 2.481
ROF H2 H H 0.000 0.937 0.735 2.589
ROF N3 N NRD6 0.000 -0.653 1.740 3.476
ROF C4 C CR16 0.000 -1.890 2.190 3.394
ROF H4 H H 0.000 -2.325 2.714 4.237
ROF C5 C CR6 0.000 -2.638 2.002 2.249
ROF CL26 CL CL 0.000 -4.265 2.602 2.152
ROF C6 C CR6 0.000 -2.072 1.316 1.176
ROF N7 N NH1 0.000 -2.797 1.101 0.002
ROF HN7 H H 0.000 -2.457 1.470 -0.875
ROF C8 C C 0.000 -3.947 0.402 0.038
ROF O24 O O 0.000 -4.355 -0.042 1.094
ROF C9 C CR6 0.000 -4.713 0.174 -1.202
ROF C14 C CR16 0.000 -5.906 -0.551 -1.166
ROF H14 H H 0.000 -6.269 -0.951 -0.227
ROF C13 C CR6 0.000 -6.621 -0.758 -2.330
ROF C12 C CR6 0.000 -6.145 -0.253 -3.538
ROF O15 O O2 0.000 -6.847 -0.461 -4.682
ROF C16 C CH1 0.000 -6.119 0.175 -5.734
ROF H16 H H 0.000 -6.651 0.032 -6.685
ROF F17 F F 0.000 -4.843 -0.388 -5.825
ROF F18 F F 0.000 -6.007 1.543 -5.463
ROF C11 C CR16 0.000 -4.960 0.468 -3.574
ROF H11 H H 0.000 -4.596 0.863 -4.515
ROF C10 C CR16 0.000 -4.245 0.683 -2.416
ROF H10 H H 0.000 -3.321 1.246 -2.447
ROF O19 O O2 0.000 -7.783 -1.464 -2.298
ROF C20 C CH2 0.000 -7.993 -1.852 -0.939
ROF H201 H H 0.000 -8.063 -0.959 -0.313
ROF H202 H H 0.000 -7.156 -2.466 -0.602
ROF C21 C CH1 0.000 -9.292 -2.654 -0.832
ROF H21 H H 0.000 -9.545 -3.297 -1.687
ROF C22 C CH2 0.000 -10.463 -2.008 -0.091
ROF H222 H H 0.000 -11.512 -2.286 -0.209
ROF H221 H H 0.000 -10.391 -1.124 0.546
ROF C23 C CH2 0.000 -9.696 -3.164 0.552
ROF H232 H H 0.000 -9.258 -2.833 1.496
ROF H231 H H 0.000 -10.379 -3.995 0.741
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
ROF CL25 n/a C1 START
ROF C1 CL25 C6 .
ROF C2 C1 N3 .
ROF H2 C2 . .
ROF N3 C2 C4 .
ROF C4 N3 C5 .
ROF H4 C4 . .
ROF C5 C4 CL26 .
ROF CL26 C5 . .
ROF C6 C1 N7 .
ROF N7 C6 C8 .
ROF HN7 N7 . .
ROF C8 N7 C9 .
ROF O24 C8 . .
ROF C9 C8 C14 .
ROF C14 C9 C13 .
ROF H14 C14 . .
ROF C13 C14 O19 .
ROF C12 C13 C11 .
ROF O15 C12 C16 .
ROF C16 O15 F18 .
ROF H16 C16 . .
ROF F17 C16 . .
ROF F18 C16 . .
ROF C11 C12 C10 .
ROF H11 C11 . .
ROF C10 C11 H10 .
ROF H10 C10 . .
ROF O19 C13 C20 .
ROF C20 O19 C21 .
ROF H201 C20 . .
ROF H202 C20 . .
ROF C21 C20 C23 .
ROF H21 C21 . .
ROF C22 C21 H221 .
ROF H222 C22 . .
ROF H221 C22 . .
ROF C23 C21 H231 .
ROF H232 C23 . .
ROF H231 C23 . END
ROF C23 C22 . ADD
ROF C9 C10 . ADD
ROF C6 C5 . 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
ROF O24 C8 double 1.220 0.020
ROF C23 C22 single 1.524 0.020
ROF C23 C21 single 1.524 0.020
ROF H231 C23 single 1.092 0.020
ROF H232 C23 single 1.092 0.020
ROF C22 C21 single 1.524 0.020
ROF H221 C22 single 1.092 0.020
ROF H222 C22 single 1.092 0.020
ROF C21 C20 single 1.524 0.020
ROF H21 C21 single 1.099 0.020
ROF C9 C8 single 1.500 0.020
ROF C8 N7 single 1.330 0.020
ROF C9 C10 double 1.390 0.020
ROF C14 C9 single 1.390 0.020
ROF C10 C11 single 1.390 0.020
ROF H10 C10 single 1.083 0.020
ROF C11 C12 double 1.390 0.020
ROF H11 C11 single 1.083 0.020
ROF O15 C12 single 1.370 0.020
ROF C12 C13 single 1.487 0.020
ROF C16 O15 single 1.426 0.020
ROF F18 C16 single 1.370 0.020
ROF F17 C16 single 1.370 0.020
ROF H16 C16 single 1.099 0.020
ROF O19 C13 single 1.370 0.020
ROF C13 C14 double 1.390 0.020
ROF C20 O19 single 1.426 0.020
ROF H201 C20 single 1.092 0.020
ROF H202 C20 single 1.092 0.020
ROF H14 C14 single 1.083 0.020
ROF N7 C6 single 1.350 0.020
ROF HN7 N7 single 1.010 0.020
ROF C6 C5 double 1.487 0.020
ROF C6 C1 single 1.487 0.020
ROF CL26 C5 single 1.795 0.020
ROF C5 C4 single 1.390 0.020
ROF C4 N3 double 1.337 0.020
ROF H4 C4 single 1.083 0.020
ROF N3 C2 single 1.337 0.020
ROF C2 C1 double 1.390 0.020
ROF H2 C2 single 1.083 0.020
ROF C1 CL25 single 1.795 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
ROF CL25 C1 C2 120.000 3.000
ROF CL25 C1 C6 120.000 3.000
ROF C2 C1 C6 120.000 3.000
ROF C1 C2 H2 120.000 3.000
ROF C1 C2 N3 120.000 3.000
ROF H2 C2 N3 120.000 3.000
ROF C2 N3 C4 120.000 3.000
ROF N3 C4 H4 120.000 3.000
ROF N3 C4 C5 120.000 3.000
ROF H4 C4 C5 120.000 3.000
ROF C4 C5 CL26 120.000 3.000
ROF C4 C5 C6 120.000 3.000
ROF CL26 C5 C6 120.000 3.000
ROF C1 C6 N7 120.000 3.000
ROF C1 C6 C5 120.000 3.000
ROF N7 C6 C5 120.000 3.000
ROF C6 N7 HN7 120.000 3.000
ROF C6 N7 C8 120.000 3.000
ROF HN7 N7 C8 120.000 3.000
ROF N7 C8 O24 123.000 3.000
ROF N7 C8 C9 120.000 3.000
ROF O24 C8 C9 120.500 3.000
ROF C8 C9 C14 120.000 3.000
ROF C8 C9 C10 120.000 3.000
ROF C14 C9 C10 120.000 3.000
ROF C9 C14 H14 120.000 3.000
ROF C9 C14 C13 120.000 3.000
ROF H14 C14 C13 120.000 3.000
ROF C14 C13 C12 120.000 3.000
ROF C14 C13 O19 120.000 3.000
ROF C12 C13 O19 120.000 3.000
ROF C13 C12 O15 120.000 3.000
ROF C13 C12 C11 120.000 3.000
ROF O15 C12 C11 120.000 3.000
ROF C12 O15 C16 120.000 3.000
ROF O15 C16 H16 109.470 3.000
ROF O15 C16 F17 109.500 3.000
ROF O15 C16 F18 109.500 3.000
ROF H16 C16 F17 109.500 3.000
ROF H16 C16 F18 109.500 3.000
ROF F17 C16 F18 109.500 3.000
ROF C12 C11 H11 120.000 3.000
ROF C12 C11 C10 120.000 3.000
ROF H11 C11 C10 120.000 3.000
ROF C11 C10 H10 120.000 3.000
ROF C11 C10 C9 120.000 3.000
ROF H10 C10 C9 120.000 3.000
ROF C13 O19 C20 120.000 3.000
ROF O19 C20 H201 109.470 3.000
ROF O19 C20 H202 109.470 3.000
ROF O19 C20 C21 109.470 3.000
ROF H201 C20 H202 107.900 3.000
ROF H201 C20 C21 109.470 3.000
ROF H202 C20 C21 109.470 3.000
ROF C20 C21 H21 108.340 3.000
ROF C20 C21 C22 109.470 3.000
ROF C20 C21 C23 109.470 3.000
ROF H21 C21 C22 108.340 3.000
ROF H21 C21 C23 108.340 3.000
ROF C22 C21 C23 60.000 3.000
ROF C21 C22 H222 109.470 3.000
ROF C21 C22 H221 109.470 3.000
ROF C21 C22 C23 60.000 3.000
ROF H222 C22 H221 107.900 3.000
ROF H222 C22 C23 109.470 3.000
ROF H221 C22 C23 109.470 3.000
ROF C21 C23 H232 109.470 3.000
ROF C21 C23 H231 109.470 3.000
ROF C21 C23 C22 60.000 3.000
ROF H232 C23 H231 107.900 3.000
ROF H232 C23 C22 109.470 3.000
ROF H231 C23 C22 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
ROF CONST_1 CL25 C1 C2 N3 180.000 0.000 0
ROF CONST_2 C1 C2 N3 C4 0.000 0.000 0
ROF CONST_3 C2 N3 C4 C5 0.000 0.000 0
ROF CONST_4 N3 C4 C5 CL26 180.000 0.000 0
ROF CONST_5 CL25 C1 C6 N7 0.000 0.000 0
ROF CONST_6 C1 C6 C5 C4 0.000 0.000 0
ROF var_1 C1 C6 N7 C8 120.078 20.000 1
ROF CONST_7 C6 N7 C8 C9 180.000 0.000 0
ROF var_2 N7 C8 C9 C14 179.967 20.000 1
ROF CONST_8 C8 C9 C10 C11 180.000 0.000 0
ROF CONST_9 C8 C9 C14 C13 180.000 0.000 0
ROF CONST_10 C9 C14 C13 O19 180.000 0.000 0
ROF CONST_11 C14 C13 C12 C11 0.000 0.000 0
ROF var_3 C13 C12 O15 C16 179.655 20.000 1
ROF var_4 C12 O15 C16 F18 -60.049 20.000 1
ROF CONST_12 C13 C12 C11 C10 0.000 0.000 0
ROF CONST_13 C12 C11 C10 C9 0.000 0.000 0
ROF var_5 C14 C13 O19 C20 0.090 20.000 1
ROF var_6 C13 O19 C20 C21 179.975 20.000 1
ROF var_7 O19 C20 C21 C23 179.968 20.000 3
ROF var_8 C20 C21 C22 C23 -107.528 20.000 3
ROF var_9 C20 C21 C23 C22 107.465 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
ROF chir_01 C21 C23 C22 C20 negativ
ROF chir_02 C16 O15 F18 F17 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
ROF plan-1 C8 0.020
ROF plan-1 O24 0.020
ROF plan-1 C9 0.020
ROF plan-1 N7 0.020
ROF plan-1 HN7 0.020
ROF plan-2 C9 0.020
ROF plan-2 C8 0.020
ROF plan-2 C10 0.020
ROF plan-2 C14 0.020
ROF plan-2 C11 0.020
ROF plan-2 C12 0.020
ROF plan-2 C13 0.020
ROF plan-2 H10 0.020
ROF plan-2 H11 0.020
ROF plan-2 O15 0.020
ROF plan-2 O19 0.020
ROF plan-2 H14 0.020
ROF plan-3 N7 0.020
ROF plan-3 C8 0.020
ROF plan-3 C6 0.020
ROF plan-3 HN7 0.020
ROF plan-4 C6 0.020
ROF plan-4 N7 0.020
ROF plan-4 C5 0.020
ROF plan-4 C1 0.020
ROF plan-4 C4 0.020
ROF plan-4 N3 0.020
ROF plan-4 C2 0.020
ROF plan-4 CL26 0.020
ROF plan-4 H4 0.020
ROF plan-4 H2 0.020
ROF plan-4 CL25 0.020
ROF plan-4 HN7 0.020
# ------------------------------------------------------
|
