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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
CEL CEL '4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROME' non-polymer 40 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEL
#
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
CEL O1 O OS 0.000 0.000 0.000 0.000
CEL S1 S ST 0.000 -0.692 1.119 0.536
CEL O2 O OS 0.000 -0.487 1.670 1.828
CEL N3 N NH2 0.000 -0.434 2.359 -0.530
CEL HN32 H H 0.000 -1.200 2.740 -1.084
CEL HN31 H H 0.000 0.494 2.761 -0.650
CEL C15 C CR6 0.000 -2.403 0.704 0.458
CEL C16 C CR16 0.000 -3.303 1.334 1.296
CEL H16C H H 0.000 -2.956 2.078 2.003
CEL C17 C CR16 0.000 -4.647 1.017 1.233
CEL H17C H H 0.000 -5.353 1.519 1.882
CEL C12 C CR6 0.000 -5.089 0.053 0.338
CEL C13 C CR16 0.000 -4.182 -0.578 -0.502
CEL H13C H H 0.000 -4.525 -1.326 -1.206
CEL C14 C CR16 0.000 -2.842 -0.251 -0.440
CEL H14C H H 0.000 -2.134 -0.742 -1.096
CEL N2 N NR5 0.000 -6.449 -0.276 0.277
CEL N1 N NRD5 0.000 -7.209 -0.435 -0.889
CEL C1 C CR5 0.000 -8.436 -0.741 -0.547
CEL C4 C CT 0.000 -9.577 -0.993 -1.499
CEL F1 F F 0.000 -10.600 -0.072 -1.255
CEL F2 F F 0.000 -10.062 -2.290 -1.311
CEL F3 F F 0.000 -9.125 -0.850 -2.816
CEL C2 C CR15 0.000 -8.511 -0.793 0.844
CEL HC2 H H 0.000 -9.395 -1.021 1.427
CEL C3 C CR5 0.000 -7.271 -0.507 1.341
CEL C5 C CR6 0.000 -6.891 -0.450 2.770
CEL C6 C CR16 0.000 -7.851 -0.160 3.740
CEL HC6 H H 0.000 -8.877 0.027 3.449
CEL C7 C CR16 0.000 -7.491 -0.113 5.071
CEL HC7 H H 0.000 -8.237 0.105 5.825
CEL C8 C CR6 0.000 -6.180 -0.344 5.444
CEL C11 C CH3 0.000 -5.793 -0.287 6.900
CEL H113 H H 0.000 -6.620 -0.570 7.497
CEL H112 H H 0.000 -4.986 -0.949 7.077
CEL H111 H H 0.000 -5.500 0.700 7.148
CEL C9 C CR16 0.000 -5.223 -0.633 4.487
CEL HC9 H H 0.000 -4.198 -0.817 4.786
CEL C10 C CR16 0.000 -5.572 -0.688 3.154
CEL H10C H H 0.000 -4.822 -0.915 2.406
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
CEL O1 n/a S1 START
CEL S1 O1 C15 .
CEL O2 S1 . .
CEL N3 S1 HN31 .
CEL HN32 N3 . .
CEL HN31 N3 . .
CEL C15 S1 C16 .
CEL C16 C15 C17 .
CEL H16C C16 . .
CEL C17 C16 C12 .
CEL H17C C17 . .
CEL C12 C17 N2 .
CEL C13 C12 C14 .
CEL H13C C13 . .
CEL C14 C13 H14C .
CEL H14C C14 . .
CEL N2 C12 N1 .
CEL N1 N2 C1 .
CEL C1 N1 C2 .
CEL C4 C1 F3 .
CEL F1 C4 . .
CEL F2 C4 . .
CEL F3 C4 . .
CEL C2 C1 C3 .
CEL HC2 C2 . .
CEL C3 C2 C5 .
CEL C5 C3 C6 .
CEL C6 C5 C7 .
CEL HC6 C6 . .
CEL C7 C6 C8 .
CEL HC7 C7 . .
CEL C8 C7 C9 .
CEL C11 C8 H111 .
CEL H113 C11 . .
CEL H112 C11 . .
CEL H111 C11 . .
CEL C9 C8 C10 .
CEL HC9 C9 . .
CEL C10 C9 H10C .
CEL H10C C10 . END
CEL C15 C14 . ADD
CEL N2 C3 . ADD
CEL C5 C10 . 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
CEL C15 S1 single 1.595 0.020
CEL N3 S1 single 1.600 0.020
CEL O2 S1 double 1.436 0.020
CEL S1 O1 double 1.436 0.020
CEL C15 C14 double 1.390 0.020
CEL C16 C15 single 1.390 0.020
CEL C14 C13 single 1.390 0.020
CEL H14C C14 single 1.083 0.020
CEL C13 C12 double 1.390 0.020
CEL H13C C13 single 1.083 0.020
CEL C12 C17 single 1.390 0.020
CEL N2 C12 single 1.337 0.020
CEL C17 C16 double 1.390 0.020
CEL H17C C17 single 1.083 0.020
CEL H16C C16 single 1.083 0.020
CEL N2 C3 single 1.337 0.020
CEL N1 N2 single 1.402 0.020
CEL C5 C3 single 1.490 0.020
CEL C3 C2 double 1.387 0.020
CEL C5 C10 double 1.390 0.020
CEL C6 C5 single 1.390 0.020
CEL C10 C9 single 1.390 0.020
CEL H10C C10 single 1.083 0.020
CEL C9 C8 double 1.390 0.020
CEL HC9 C9 single 1.083 0.020
CEL C11 C8 single 1.506 0.020
CEL C8 C7 single 1.390 0.020
CEL H111 C11 single 1.059 0.020
CEL H112 C11 single 1.059 0.020
CEL H113 C11 single 1.059 0.020
CEL C7 C6 double 1.390 0.020
CEL HC7 C7 single 1.083 0.020
CEL HC6 C6 single 1.083 0.020
CEL C2 C1 single 1.387 0.020
CEL HC2 C2 single 1.083 0.020
CEL C4 C1 single 1.500 0.020
CEL C1 N1 double 1.350 0.020
CEL F3 C4 single 1.320 0.020
CEL F2 C4 single 1.320 0.020
CEL F1 C4 single 1.320 0.020
CEL HN31 N3 single 1.010 0.020
CEL HN32 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
CEL O1 S1 O2 109.500 3.000
CEL O1 S1 N3 109.500 3.000
CEL O1 S1 C15 109.500 3.000
CEL O2 S1 N3 109.500 3.000
CEL O2 S1 C15 109.500 3.000
CEL N3 S1 C15 109.500 3.000
CEL S1 N3 HN32 120.000 3.000
CEL S1 N3 HN31 120.000 3.000
CEL HN32 N3 HN31 120.000 3.000
CEL S1 C15 C16 120.000 3.000
CEL S1 C15 C14 120.000 3.000
CEL C16 C15 C14 120.000 3.000
CEL C15 C16 H16C 120.000 3.000
CEL C15 C16 C17 120.000 3.000
CEL H16C C16 C17 120.000 3.000
CEL C16 C17 H17C 120.000 3.000
CEL C16 C17 C12 120.000 3.000
CEL H17C C17 C12 120.000 3.000
CEL C17 C12 C13 120.000 3.000
CEL C17 C12 N2 132.000 3.000
CEL C13 C12 N2 132.000 3.000
CEL C12 C13 H13C 120.000 3.000
CEL C12 C13 C14 120.000 3.000
CEL H13C C13 C14 120.000 3.000
CEL C13 C14 H14C 120.000 3.000
CEL C13 C14 C15 120.000 3.000
CEL H14C C14 C15 120.000 3.000
CEL C12 N2 N1 108.000 3.000
CEL C12 N2 C3 108.000 3.000
CEL N1 N2 C3 108.000 3.000
CEL N2 N1 C1 108.000 3.000
CEL N1 C1 C4 108.000 3.000
CEL N1 C1 C2 108.000 3.000
CEL C4 C1 C2 108.000 3.000
CEL C1 C4 F1 109.500 3.000
CEL C1 C4 F2 109.500 3.000
CEL C1 C4 F3 109.500 3.000
CEL F1 C4 F2 109.470 3.000
CEL F1 C4 F3 109.470 3.000
CEL F2 C4 F3 109.470 3.000
CEL C1 C2 HC2 126.000 3.000
CEL C1 C2 C3 108.000 3.000
CEL HC2 C2 C3 126.000 3.000
CEL C2 C3 C5 126.000 3.000
CEL C2 C3 N2 108.000 3.000
CEL C5 C3 N2 126.000 3.000
CEL C3 C5 C6 120.000 3.000
CEL C3 C5 C10 120.000 3.000
CEL C6 C5 C10 120.000 3.000
CEL C5 C6 HC6 120.000 3.000
CEL C5 C6 C7 120.000 3.000
CEL HC6 C6 C7 120.000 3.000
CEL C6 C7 HC7 120.000 3.000
CEL C6 C7 C8 120.000 3.000
CEL HC7 C7 C8 120.000 3.000
CEL C7 C8 C11 120.000 3.000
CEL C7 C8 C9 120.000 3.000
CEL C11 C8 C9 120.000 3.000
CEL C8 C11 H113 109.470 3.000
CEL C8 C11 H112 109.470 3.000
CEL C8 C11 H111 109.470 3.000
CEL H113 C11 H112 109.470 3.000
CEL H113 C11 H111 109.470 3.000
CEL H112 C11 H111 109.470 3.000
CEL C8 C9 HC9 120.000 3.000
CEL C8 C9 C10 120.000 3.000
CEL HC9 C9 C10 120.000 3.000
CEL C9 C10 H10C 120.000 3.000
CEL C9 C10 C5 120.000 3.000
CEL H10C C10 C5 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
CEL var_1 O1 S1 N3 HN31 -67.464 20.000 1
CEL var_2 O1 S1 C15 C16 157.386 20.000 1
CEL CONST_1 S1 C15 C14 C13 180.000 0.000 0
CEL CONST_2 S1 C15 C16 C17 180.000 0.000 0
CEL CONST_3 C15 C16 C17 C12 0.000 0.000 0
CEL CONST_4 C16 C17 C12 N2 180.000 0.000 0
CEL CONST_5 C17 C12 C13 C14 0.000 0.000 0
CEL CONST_6 C12 C13 C14 C15 0.000 0.000 0
CEL var_3 C17 C12 N2 N1 134.913 20.000 1
CEL CONST_7 C12 N2 C3 C2 180.000 0.000 0
CEL CONST_8 C12 N2 N1 C1 180.000 0.000 0
CEL CONST_9 N2 N1 C1 C2 0.000 0.000 0
CEL var_4 N1 C1 C4 F3 0.073 20.000 1
CEL CONST_10 N1 C1 C2 C3 0.000 0.000 0
CEL CONST_11 C1 C2 C3 C5 180.000 0.000 0
CEL var_5 C2 C3 C5 C6 -26.021 20.000 1
CEL CONST_12 C3 C5 C10 C9 180.000 0.000 0
CEL CONST_13 C3 C5 C6 C7 180.000 0.000 0
CEL CONST_14 C5 C6 C7 C8 0.000 0.000 0
CEL CONST_15 C6 C7 C8 C9 0.000 0.000 0
CEL var_6 C7 C8 C11 H111 -90.267 20.000 1
CEL CONST_16 C7 C8 C9 C10 0.000 0.000 0
CEL CONST_17 C8 C9 C10 C5 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
CEL chir_01 S1 C15 N3 O2 negativ
CEL chir_02 C4 C1 F3 F2 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
CEL plan-1 C15 0.020
CEL plan-1 S1 0.020
CEL plan-1 C14 0.020
CEL plan-1 C16 0.020
CEL plan-1 C13 0.020
CEL plan-1 C12 0.020
CEL plan-1 C17 0.020
CEL plan-1 H14C 0.020
CEL plan-1 H13C 0.020
CEL plan-1 N2 0.020
CEL plan-1 H17C 0.020
CEL plan-1 H16C 0.020
CEL plan-2 N2 0.020
CEL plan-2 C12 0.020
CEL plan-2 C3 0.020
CEL plan-2 N1 0.020
CEL plan-2 C2 0.020
CEL plan-2 C1 0.020
CEL plan-2 C5 0.020
CEL plan-2 HC2 0.020
CEL plan-2 C4 0.020
CEL plan-3 C5 0.020
CEL plan-3 C3 0.020
CEL plan-3 C10 0.020
CEL plan-3 C6 0.020
CEL plan-3 C9 0.020
CEL plan-3 C8 0.020
CEL plan-3 C7 0.020
CEL plan-3 H10C 0.020
CEL plan-3 HC9 0.020
CEL plan-3 C11 0.020
CEL plan-3 HC7 0.020
CEL plan-3 HC6 0.020
CEL plan-4 N3 0.020
CEL plan-4 S1 0.020
CEL plan-4 HN31 0.020
CEL plan-4 HN32 0.020
# ------------------------------------------------------
|
