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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
CC3 CC3 'N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL' non-polymer 48 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CC3
#
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
CC3 F8 F F 0.000 0.000 0.000 0.000
CC3 C7 C CT 0.000 -0.739 0.178 -1.133
CC3 F10 F F 0.000 0.011 -0.350 -2.147
CC3 F9 F F 0.000 -0.744 1.525 -1.360
CC3 C5 C CR6 0.000 -2.104 -0.415 -1.028
CC3 C6 C CR16 0.000 -2.983 0.027 -0.040
CC3 H6 H H 0.000 -2.674 0.801 0.653
CC3 C4 C CR16 0.000 -2.502 -1.412 -1.920
CC3 H4 H H 0.000 -1.819 -1.756 -2.687
CC3 C3 C CR16 0.000 -3.778 -1.965 -1.823
CC3 H3 H H 0.000 -4.087 -2.739 -2.515
CC3 C2 C CR16 0.000 -4.656 -1.523 -0.834
CC3 H2 H H 0.000 -5.647 -1.954 -0.758
CC3 C1 C CR6 0.000 -4.260 -0.526 0.057
CC3 N11 N NH1 0.000 -5.149 -0.078 1.055
CC3 HN11 H H 0.000 -6.046 -0.541 1.037
CC3 C12 C CR6 0.000 -5.032 0.890 2.073
CC3 C13 C CR16 0.000 -6.183 1.546 2.471
CC3 H13 H H 0.000 -7.148 1.335 2.027
CC3 C14 C CR16 0.000 -6.027 2.486 3.470
CC3 H14 H H 0.000 -6.905 3.021 3.810
CC3 N15 N NRD6 0.000 -4.843 2.777 4.047
CC3 N17 N NRD6 0.000 -3.816 1.135 2.612
CC3 C16 C CR6 0.000 -3.793 2.074 3.577
CC3 N18 N NH1 0.000 -2.538 2.352 4.158
CC3 HN18 H H 0.000 -2.571 3.062 4.876
CC3 C19 C CR6 0.000 -1.248 1.834 3.933
CC3 C20 C CR16 0.000 -1.088 0.517 3.499
CC3 H20 H H 0.000 -1.958 -0.108 3.335
CC3 C24 C CR16 0.000 -0.126 2.637 4.142
CC3 H24 H H 0.000 -0.247 3.660 4.478
CC3 C23 C CR16 0.000 1.152 2.125 3.919
CC3 H23 H H 0.000 2.022 2.749 4.083
CC3 C22 C CR16 0.000 1.310 0.808 3.486
CC3 H22 H H 0.000 2.302 0.410 3.312
CC3 C21 C CR6 0.000 0.190 0.004 3.276
CC3 N25 N NH1 0.000 0.348 -1.312 2.841
CC3 HN25 H H 0.000 1.299 -1.620 2.699
CC3 C26 C C 0.000 -0.649 -2.262 2.578
CC3 O27 O O 0.000 -1.864 -2.115 2.676
CC3 C28 C CH1 0.000 -0.063 -3.577 2.127
CC3 H28 H H 0.000 0.613 -4.077 2.835
CC3 C29 C CH2 0.000 -0.909 -4.461 1.290
CC3 H291 H H 0.000 -1.829 -4.158 0.785
CC3 H292 H H 0.000 -0.769 -5.538 1.171
CC3 C30 C CH2 0.000 0.258 -3.734 0.688
CC3 H302 H H 0.000 0.205 -2.761 0.194
CC3 H301 H H 0.000 1.265 -4.141 0.580
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
CC3 F8 n/a C7 START
CC3 C7 F8 C5 .
CC3 F10 C7 . .
CC3 F9 C7 . .
CC3 C5 C7 C4 .
CC3 C6 C5 H6 .
CC3 H6 C6 . .
CC3 C4 C5 C3 .
CC3 H4 C4 . .
CC3 C3 C4 C2 .
CC3 H3 C3 . .
CC3 C2 C3 C1 .
CC3 H2 C2 . .
CC3 C1 C2 N11 .
CC3 N11 C1 C12 .
CC3 HN11 N11 . .
CC3 C12 N11 N17 .
CC3 C13 C12 C14 .
CC3 H13 C13 . .
CC3 C14 C13 N15 .
CC3 H14 C14 . .
CC3 N15 C14 . .
CC3 N17 C12 C16 .
CC3 C16 N17 N18 .
CC3 N18 C16 C19 .
CC3 HN18 N18 . .
CC3 C19 N18 C24 .
CC3 C20 C19 H20 .
CC3 H20 C20 . .
CC3 C24 C19 C23 .
CC3 H24 C24 . .
CC3 C23 C24 C22 .
CC3 H23 C23 . .
CC3 C22 C23 C21 .
CC3 H22 C22 . .
CC3 C21 C22 N25 .
CC3 N25 C21 C26 .
CC3 HN25 N25 . .
CC3 C26 N25 C28 .
CC3 O27 C26 . .
CC3 C28 C26 C29 .
CC3 H28 C28 . .
CC3 C29 C28 C30 .
CC3 H291 C29 . .
CC3 H292 C29 . .
CC3 C30 C29 H301 .
CC3 H302 C30 . .
CC3 H301 C30 . END
CC3 C28 C30 . ADD
CC3 C21 C20 . ADD
CC3 C16 N15 . ADD
CC3 C1 C6 . 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
CC3 O27 C26 double 1.220 0.020
CC3 C26 N25 single 1.330 0.020
CC3 C28 C26 single 1.500 0.020
CC3 C28 C30 single 1.524 0.020
CC3 C29 C28 single 1.524 0.020
CC3 H28 C28 single 1.099 0.020
CC3 C30 C29 single 1.524 0.020
CC3 H301 C30 single 1.092 0.020
CC3 H302 C30 single 1.092 0.020
CC3 H291 C29 single 1.092 0.020
CC3 H292 C29 single 1.092 0.020
CC3 N25 C21 single 1.350 0.020
CC3 HN25 N25 single 1.010 0.020
CC3 C21 C20 single 1.390 0.020
CC3 C21 C22 double 1.390 0.020
CC3 C20 C19 double 1.390 0.020
CC3 H20 C20 single 1.083 0.020
CC3 C22 C23 single 1.390 0.020
CC3 H22 C22 single 1.083 0.020
CC3 C23 C24 double 1.390 0.020
CC3 H23 C23 single 1.083 0.020
CC3 C24 C19 single 1.390 0.020
CC3 H24 C24 single 1.083 0.020
CC3 C19 N18 single 1.350 0.020
CC3 N18 C16 single 1.350 0.020
CC3 HN18 N18 single 1.010 0.020
CC3 C16 N15 double 1.350 0.020
CC3 C16 N17 single 1.350 0.020
CC3 N15 C14 single 1.337 0.020
CC3 C14 C13 double 1.390 0.020
CC3 H14 C14 single 1.083 0.020
CC3 C13 C12 single 1.390 0.020
CC3 H13 C13 single 1.083 0.020
CC3 N17 C12 double 1.350 0.020
CC3 C12 N11 single 1.350 0.020
CC3 N11 C1 single 1.350 0.020
CC3 HN11 N11 single 1.010 0.020
CC3 C1 C6 double 1.390 0.020
CC3 C1 C2 single 1.390 0.020
CC3 C6 C5 single 1.390 0.020
CC3 H6 C6 single 1.083 0.020
CC3 C5 C7 single 1.500 0.020
CC3 C4 C5 double 1.390 0.020
CC3 F10 C7 single 1.320 0.020
CC3 F9 C7 single 1.320 0.020
CC3 C7 F8 single 1.320 0.020
CC3 C3 C4 single 1.390 0.020
CC3 H4 C4 single 1.083 0.020
CC3 C2 C3 double 1.390 0.020
CC3 H3 C3 single 1.083 0.020
CC3 H2 C2 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
CC3 F8 C7 F10 109.470 3.000
CC3 F8 C7 F9 109.470 3.000
CC3 F8 C7 C5 109.470 3.000
CC3 F10 C7 F9 109.470 3.000
CC3 F10 C7 C5 109.470 3.000
CC3 F9 C7 C5 109.470 3.000
CC3 C7 C5 C6 120.000 3.000
CC3 C7 C5 C4 120.000 3.000
CC3 C6 C5 C4 120.000 3.000
CC3 C5 C6 H6 120.000 3.000
CC3 C5 C6 C1 120.000 3.000
CC3 H6 C6 C1 120.000 3.000
CC3 C5 C4 H4 120.000 3.000
CC3 C5 C4 C3 120.000 3.000
CC3 H4 C4 C3 120.000 3.000
CC3 C4 C3 H3 120.000 3.000
CC3 C4 C3 C2 120.000 3.000
CC3 H3 C3 C2 120.000 3.000
CC3 C3 C2 H2 120.000 3.000
CC3 C3 C2 C1 120.000 3.000
CC3 H2 C2 C1 120.000 3.000
CC3 C2 C1 N11 120.000 3.000
CC3 C2 C1 C6 120.000 3.000
CC3 N11 C1 C6 120.000 3.000
CC3 C1 N11 HN11 120.000 3.000
CC3 C1 N11 C12 120.000 3.000
CC3 HN11 N11 C12 120.000 3.000
CC3 N11 C12 C13 120.000 3.000
CC3 N11 C12 N17 120.000 3.000
CC3 C13 C12 N17 120.000 3.000
CC3 C12 C13 H13 120.000 3.000
CC3 C12 C13 C14 120.000 3.000
CC3 H13 C13 C14 120.000 3.000
CC3 C13 C14 H14 120.000 3.000
CC3 C13 C14 N15 120.000 3.000
CC3 H14 C14 N15 120.000 3.000
CC3 C14 N15 C16 120.000 3.000
CC3 C12 N17 C16 120.000 3.000
CC3 N17 C16 N18 120.000 3.000
CC3 N17 C16 N15 120.000 3.000
CC3 N18 C16 N15 120.000 3.000
CC3 C16 N18 HN18 120.000 3.000
CC3 C16 N18 C19 120.000 3.000
CC3 HN18 N18 C19 120.000 3.000
CC3 N18 C19 C20 120.000 3.000
CC3 N18 C19 C24 120.000 3.000
CC3 C20 C19 C24 120.000 3.000
CC3 C19 C20 H20 120.000 3.000
CC3 C19 C20 C21 120.000 3.000
CC3 H20 C20 C21 120.000 3.000
CC3 C19 C24 H24 120.000 3.000
CC3 C19 C24 C23 120.000 3.000
CC3 H24 C24 C23 120.000 3.000
CC3 C24 C23 H23 120.000 3.000
CC3 C24 C23 C22 120.000 3.000
CC3 H23 C23 C22 120.000 3.000
CC3 C23 C22 H22 120.000 3.000
CC3 C23 C22 C21 120.000 3.000
CC3 H22 C22 C21 120.000 3.000
CC3 C22 C21 N25 120.000 3.000
CC3 C22 C21 C20 120.000 3.000
CC3 N25 C21 C20 120.000 3.000
CC3 C21 N25 HN25 120.000 3.000
CC3 C21 N25 C26 120.000 3.000
CC3 HN25 N25 C26 120.000 3.000
CC3 N25 C26 O27 123.000 3.000
CC3 N25 C26 C28 116.500 3.000
CC3 O27 C26 C28 120.500 3.000
CC3 C26 C28 H28 108.810 3.000
CC3 C26 C28 C29 109.470 3.000
CC3 C26 C28 C30 109.470 3.000
CC3 H28 C28 C29 108.340 3.000
CC3 H28 C28 C30 108.340 3.000
CC3 C29 C28 C30 60.000 3.000
CC3 C28 C29 H291 109.470 3.000
CC3 C28 C29 H292 109.470 3.000
CC3 C28 C29 C30 60.000 3.000
CC3 H291 C29 H292 107.900 3.000
CC3 H291 C29 C30 109.470 3.000
CC3 H292 C29 C30 109.470 3.000
CC3 C29 C30 H302 109.470 3.000
CC3 C29 C30 H301 109.470 3.000
CC3 C29 C30 C28 60.000 3.000
CC3 H302 C30 H301 107.900 3.000
CC3 H302 C30 C28 109.470 3.000
CC3 H301 C30 C28 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
CC3 var_1 F8 C7 C5 C4 -119.967 20.000 1
CC3 CONST_1 C7 C5 C6 C1 180.000 0.000 0
CC3 CONST_2 C7 C5 C4 C3 180.000 0.000 0
CC3 CONST_3 C5 C4 C3 C2 0.000 0.000 0
CC3 CONST_4 C4 C3 C2 C1 0.000 0.000 0
CC3 CONST_5 C3 C2 C1 N11 180.000 0.000 0
CC3 CONST_6 C2 C1 C6 C5 0.000 0.000 0
CC3 var_2 C2 C1 N11 C12 179.881 20.000 1
CC3 var_3 C1 N11 C12 N17 -29.908 20.000 1
CC3 CONST_7 N11 C12 C13 C14 180.000 0.000 0
CC3 CONST_8 C12 C13 C14 N15 0.000 0.000 0
CC3 CONST_9 C13 C14 N15 C16 0.000 0.000 0
CC3 CONST_10 N11 C12 N17 C16 180.000 0.000 0
CC3 CONST_11 C12 N17 C16 N18 180.000 0.000 0
CC3 CONST_12 N17 C16 N15 C14 0.000 0.000 0
CC3 var_4 N17 C16 N18 C19 0.032 20.000 1
CC3 var_5 C16 N18 C19 C24 149.950 20.000 1
CC3 CONST_13 N18 C19 C20 C21 180.000 0.000 0
CC3 CONST_14 N18 C19 C24 C23 180.000 0.000 0
CC3 CONST_15 C19 C24 C23 C22 0.000 0.000 0
CC3 CONST_16 C24 C23 C22 C21 0.000 0.000 0
CC3 CONST_17 C23 C22 C21 N25 180.000 0.000 0
CC3 CONST_18 C22 C21 C20 C19 0.000 0.000 0
CC3 var_6 C22 C21 N25 C26 -179.991 20.000 1
CC3 CONST_19 C21 N25 C26 C28 180.000 0.000 0
CC3 var_7 N25 C26 C28 C29 -154.730 20.000 3
CC3 var_8 C26 C28 C30 C29 -108.070 20.000 3
CC3 var_9 C26 C28 C29 C30 108.006 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
CC3 chir_01 C28 C26 C30 C29 positiv
CC3 chir_02 C7 C5 F10 F9 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
CC3 plan-1 C26 0.020
CC3 plan-1 O27 0.020
CC3 plan-1 C28 0.020
CC3 plan-1 N25 0.020
CC3 plan-1 HN25 0.020
CC3 plan-2 N25 0.020
CC3 plan-2 C26 0.020
CC3 plan-2 C21 0.020
CC3 plan-2 HN25 0.020
CC3 plan-3 C21 0.020
CC3 plan-3 N25 0.020
CC3 plan-3 C20 0.020
CC3 plan-3 C22 0.020
CC3 plan-3 C23 0.020
CC3 plan-3 C24 0.020
CC3 plan-3 C19 0.020
CC3 plan-3 H20 0.020
CC3 plan-3 H22 0.020
CC3 plan-3 H23 0.020
CC3 plan-3 H24 0.020
CC3 plan-3 N18 0.020
CC3 plan-3 HN25 0.020
CC3 plan-3 HN18 0.020
CC3 plan-4 N18 0.020
CC3 plan-4 C19 0.020
CC3 plan-4 C16 0.020
CC3 plan-4 HN18 0.020
CC3 plan-5 C16 0.020
CC3 plan-5 N18 0.020
CC3 plan-5 N15 0.020
CC3 plan-5 N17 0.020
CC3 plan-5 C14 0.020
CC3 plan-5 C13 0.020
CC3 plan-5 C12 0.020
CC3 plan-5 H14 0.020
CC3 plan-5 H13 0.020
CC3 plan-5 N11 0.020
CC3 plan-5 HN18 0.020
CC3 plan-5 HN11 0.020
CC3 plan-6 N11 0.020
CC3 plan-6 C12 0.020
CC3 plan-6 C1 0.020
CC3 plan-6 HN11 0.020
CC3 plan-7 C1 0.020
CC3 plan-7 N11 0.020
CC3 plan-7 C6 0.020
CC3 plan-7 C2 0.020
CC3 plan-7 C5 0.020
CC3 plan-7 C4 0.020
CC3 plan-7 C3 0.020
CC3 plan-7 H6 0.020
CC3 plan-7 C7 0.020
CC3 plan-7 H4 0.020
CC3 plan-7 H3 0.020
CC3 plan-7 H2 0.020
CC3 plan-7 HN11 0.020
# ------------------------------------------------------
|
