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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
CT6 CT6 '(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CT6
#
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
CT6 BR1 BR BR 0.000 0.000 0.000 0.000
CT6 C1 C CR6 0.000 -1.132 1.494 0.251
CT6 C6 C CR16 0.000 -0.626 2.659 0.802
CT6 H6 H H 0.000 0.417 2.711 1.089
CT6 C5 C CR16 0.000 -1.447 3.756 0.989
CT6 H5 H H 0.000 -1.046 4.664 1.421
CT6 C4 C CR16 0.000 -2.778 3.696 0.627
CT6 H4 H H 0.000 -3.419 4.556 0.774
CT6 C3 C CR6 0.000 -3.294 2.525 0.070
CT6 C2 C CR16 0.000 -2.459 1.423 -0.122
CT6 H2 H H 0.000 -2.851 0.514 -0.562
CT6 C7 C CR6 0.000 -4.716 2.455 -0.320
CT6 N1 N NRD6 0.000 -5.484 3.501 -0.138
CT6 C10 C CR56 0.000 -6.874 3.271 -0.528
CT6 C11 C CR15 0.000 -7.880 4.252 0.000
CT6 H11 H H 0.000 -7.806 5.332 0.006
CT6 C12 C CR15 0.000 -8.886 3.506 0.458
CT6 H12 H H 0.000 -9.784 3.895 0.922
CT6 N3 N NR15 0.000 -8.611 2.146 0.254
CT6 H3 H H 0.000 -9.310 1.381 0.164
CT6 N2 N NT 1.000 -7.255 2.018 0.195
CT6 C9 C CR6 0.000 -6.759 0.930 -0.622
CT6 C8 C CR16 0.000 -5.250 1.189 -0.924
CT6 H8 H H 0.000 -4.642 0.515 -1.515
CT6 N4 N NH1 0.000 -6.933 -0.339 0.096
CT6 HA H H 0.000 -6.381 -0.673 0.872
CT6 C13 C CH2 0.000 -8.068 -1.028 -0.533
CT6 H131 H H 0.000 -7.847 -1.204 -1.588
CT6 H132 H H 0.000 -8.962 -0.406 -0.449
CT6 C14 C CR6 0.000 -8.307 -2.365 0.170
CT6 C18 C CR16 0.000 -7.108 -3.289 -0.065
CT6 H18 H H 0.000 -6.196 -3.014 -0.581
CT6 C17 C CR16 0.000 -7.404 -4.661 0.545
CT6 H17 H H 0.000 -6.833 -5.126 1.339
CT6 N5 N NRD6 0.000 -8.576 -5.252 -0.109
CT6 C16 C CR16 0.000 -9.732 -4.413 0.226
CT6 H16 H H 0.000 -10.577 -4.728 0.827
CT6 C15 C CR16 0.000 -9.564 -3.027 -0.400
CT6 H15 H H 0.000 -10.230 -2.585 -1.131
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
CT6 BR1 n/a C1 START
CT6 C1 BR1 C6 .
CT6 C6 C1 C5 .
CT6 H6 C6 . .
CT6 C5 C6 C4 .
CT6 H5 C5 . .
CT6 C4 C5 C3 .
CT6 H4 C4 . .
CT6 C3 C4 C7 .
CT6 C2 C3 H2 .
CT6 H2 C2 . .
CT6 C7 C3 N1 .
CT6 N1 C7 C10 .
CT6 C10 N1 N2 .
CT6 C11 C10 C12 .
CT6 H11 C11 . .
CT6 C12 C11 N3 .
CT6 H12 C12 . .
CT6 N3 C12 H3 .
CT6 H3 N3 . .
CT6 N2 C10 C9 .
CT6 C9 N2 N4 .
CT6 C8 C9 H8 .
CT6 H8 C8 . .
CT6 N4 C9 C13 .
CT6 HA N4 . .
CT6 C13 N4 C14 .
CT6 H131 C13 . .
CT6 H132 C13 . .
CT6 C14 C13 C18 .
CT6 C18 C14 C17 .
CT6 H18 C18 . .
CT6 C17 C18 N5 .
CT6 H17 C17 . .
CT6 N5 C17 C16 .
CT6 C16 N5 C15 .
CT6 H16 C16 . .
CT6 C15 C16 H15 .
CT6 H15 C15 . END
CT6 C1 C2 . ADD
CT6 C7 C8 . ADD
CT6 N2 N3 . ADD
CT6 C14 C15 . 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
CT6 C1 BR1 single 1.890 0.020
CT6 C1 C2 single 1.390 0.020
CT6 C6 C1 double 1.390 0.020
CT6 C2 C3 double 1.390 0.020
CT6 H2 C2 single 1.083 0.020
CT6 C3 C4 single 1.390 0.020
CT6 C7 C3 single 1.487 0.020
CT6 C4 C5 double 1.390 0.020
CT6 H4 C4 single 1.083 0.020
CT6 C5 C6 single 1.390 0.020
CT6 H5 C5 single 1.083 0.020
CT6 H6 C6 single 1.083 0.020
CT6 C7 C8 single 1.390 0.020
CT6 N1 C7 double 1.350 0.020
CT6 C8 C9 double 1.390 0.020
CT6 H8 C8 single 1.083 0.020
CT6 C9 N2 single 1.405 0.020
CT6 N4 C9 single 1.350 0.020
CT6 N2 N3 single 1.410 0.020
CT6 N2 C10 double 1.405 0.020
CT6 N3 C12 single 1.350 0.020
CT6 H3 N3 single 1.040 0.020
CT6 C12 C11 double 1.380 0.020
CT6 H12 C12 single 1.083 0.020
CT6 C11 C10 single 1.440 0.020
CT6 C10 N1 single 1.355 0.020
CT6 H11 C11 single 1.083 0.020
CT6 C13 N4 single 1.450 0.020
CT6 HA N4 single 1.010 0.020
CT6 C14 C13 single 1.511 0.020
CT6 H131 C13 single 1.092 0.020
CT6 H132 C13 single 1.092 0.020
CT6 C14 C15 double 1.390 0.020
CT6 C18 C14 single 1.390 0.020
CT6 C15 C16 single 1.390 0.020
CT6 H15 C15 single 1.083 0.020
CT6 C16 N5 double 1.337 0.020
CT6 H16 C16 single 1.083 0.020
CT6 N5 C17 single 1.337 0.020
CT6 C17 C18 double 1.390 0.020
CT6 H17 C17 single 1.083 0.020
CT6 H18 C18 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
CT6 BR1 C1 C6 120.000 3.000
CT6 BR1 C1 C2 120.000 3.000
CT6 C6 C1 C2 120.000 3.000
CT6 C1 C6 H6 120.000 3.000
CT6 C1 C6 C5 120.000 3.000
CT6 H6 C6 C5 120.000 3.000
CT6 C6 C5 H5 120.000 3.000
CT6 C6 C5 C4 120.000 3.000
CT6 H5 C5 C4 120.000 3.000
CT6 C5 C4 H4 120.000 3.000
CT6 C5 C4 C3 120.000 3.000
CT6 H4 C4 C3 120.000 3.000
CT6 C4 C3 C2 120.000 3.000
CT6 C4 C3 C7 120.000 3.000
CT6 C2 C3 C7 120.000 3.000
CT6 C3 C2 H2 120.000 3.000
CT6 C3 C2 C1 120.000 3.000
CT6 H2 C2 C1 120.000 3.000
CT6 C3 C7 N1 120.000 3.000
CT6 C3 C7 C8 120.000 3.000
CT6 N1 C7 C8 120.000 3.000
CT6 C7 N1 C10 120.000 3.000
CT6 N1 C10 C11 120.000 3.000
CT6 N1 C10 N2 120.000 3.000
CT6 C11 C10 N2 120.000 3.000
CT6 C10 C11 H11 108.000 3.000
CT6 C10 C11 C12 108.000 3.000
CT6 H11 C11 C12 126.000 3.000
CT6 C11 C12 H12 126.000 3.000
CT6 C11 C12 N3 108.000 3.000
CT6 H12 C12 N3 126.000 3.000
CT6 C12 N3 H3 126.000 3.000
CT6 C12 N3 N2 108.000 3.000
CT6 H3 N3 N2 108.000 3.000
CT6 C10 N2 C9 109.500 3.000
CT6 C10 N2 N3 109.500 3.000
CT6 C9 N2 N3 109.500 3.000
CT6 N2 C9 C8 120.000 3.000
CT6 N2 C9 N4 120.000 3.000
CT6 C8 C9 N4 120.000 3.000
CT6 C9 C8 H8 120.000 3.000
CT6 C9 C8 C7 120.000 3.000
CT6 H8 C8 C7 120.000 3.000
CT6 C9 N4 HA 120.000 3.000
CT6 C9 N4 C13 120.000 3.000
CT6 HA N4 C13 118.500 3.000
CT6 N4 C13 H131 109.470 3.000
CT6 N4 C13 H132 109.470 3.000
CT6 N4 C13 C14 109.500 3.000
CT6 H131 C13 H132 107.900 3.000
CT6 H131 C13 C14 109.470 3.000
CT6 H132 C13 C14 109.470 3.000
CT6 C13 C14 C18 120.000 3.000
CT6 C13 C14 C15 120.000 3.000
CT6 C18 C14 C15 120.000 3.000
CT6 C14 C18 H18 120.000 3.000
CT6 C14 C18 C17 120.000 3.000
CT6 H18 C18 C17 120.000 3.000
CT6 C18 C17 H17 120.000 3.000
CT6 C18 C17 N5 120.000 3.000
CT6 H17 C17 N5 120.000 3.000
CT6 C17 N5 C16 120.000 3.000
CT6 N5 C16 H16 120.000 3.000
CT6 N5 C16 C15 120.000 3.000
CT6 H16 C16 C15 120.000 3.000
CT6 C16 C15 H15 120.000 3.000
CT6 C16 C15 C14 120.000 3.000
CT6 H15 C15 C14 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
CT6 CONST_1 BR1 C1 C2 C3 180.000 0.000 0
CT6 CONST_2 BR1 C1 C6 C5 180.000 0.000 0
CT6 CONST_3 C1 C6 C5 C4 0.000 0.000 0
CT6 CONST_4 C6 C5 C4 C3 0.000 0.000 0
CT6 CONST_5 C5 C4 C3 C7 180.000 0.000 0
CT6 CONST_6 C4 C3 C2 C1 0.000 0.000 0
CT6 CONST_7 C4 C3 C7 N1 0.000 0.000 0
CT6 CONST_8 C3 C7 C8 C9 150.000 0.000 0
CT6 CONST_9 C3 C7 N1 C10 180.000 0.000 0
CT6 CONST_10 C7 N1 C10 N2 60.000 0.000 0
CT6 CONST_11 N1 C10 C11 C12 -120.000 0.000 0
CT6 CONST_12 C10 C11 C12 N3 0.000 0.000 0
CT6 CONST_13 C11 C12 N3 N2 30.000 0.000 0
CT6 CONST_14 N1 C10 N2 C9 -90.000 0.000 0
CT6 CONST_15 C10 N2 N3 C12 -30.000 0.000 0
CT6 CONST_16 C10 N2 C9 N4 180.000 0.000 0
CT6 CONST_17 N2 C9 C8 C7 0.000 0.000 0
CT6 var_1 N2 C9 N4 C13 105.009 20.000 1
CT6 var_2 C9 N4 C13 C14 179.985 20.000 3
CT6 var_3 N4 C13 C14 C18 -65.554 20.000 2
CT6 CONST_18 C13 C14 C15 C16 180.000 0.000 0
CT6 CONST_19 C13 C14 C18 C17 180.000 0.000 0
CT6 CONST_20 C14 C18 C17 N5 60.000 0.000 0
CT6 CONST_21 C18 C17 N5 C16 -60.000 0.000 0
CT6 CONST_22 C17 N5 C16 C15 60.000 0.000 0
CT6 CONST_23 N5 C16 C15 C14 -60.000 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
CT6 chir_01 N2 C9 N3 C10 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
CT6 plan-1 C1 0.020
CT6 plan-1 BR1 0.020
CT6 plan-1 C2 0.020
CT6 plan-1 C6 0.020
CT6 plan-1 C3 0.020
CT6 plan-1 C4 0.020
CT6 plan-1 C5 0.020
CT6 plan-1 H2 0.020
CT6 plan-1 C7 0.020
CT6 plan-1 H4 0.020
CT6 plan-1 H5 0.020
CT6 plan-1 H6 0.020
CT6 plan-2 C7 0.020
CT6 plan-2 C3 0.020
CT6 plan-2 C8 0.020
CT6 plan-2 N1 0.020
CT6 plan-2 C9 0.020
CT6 plan-2 H8 0.020
CT6 plan-2 N2 0.020
CT6 plan-2 N4 0.020
CT6 plan-2 C10 0.020
CT6 plan-2 N3 0.020
CT6 plan-2 C12 0.020
CT6 plan-2 C11 0.020
CT6 plan-2 H3 0.020
CT6 plan-2 H12 0.020
CT6 plan-2 H11 0.020
CT6 plan-2 HA 0.020
CT6 plan-3 N4 0.020
CT6 plan-3 C9 0.020
CT6 plan-3 C13 0.020
CT6 plan-3 HA 0.020
CT6 plan-4 C14 0.020
CT6 plan-4 C13 0.020
CT6 plan-4 C15 0.020
CT6 plan-4 C18 0.020
CT6 plan-4 C16 0.020
CT6 plan-4 N5 0.020
CT6 plan-4 C17 0.020
CT6 plan-4 H15 0.020
CT6 plan-4 H16 0.020
CT6 plan-4 H17 0.020
CT6 plan-4 H18 0.020
# ------------------------------------------------------
|
