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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
RKA RKA 'N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHEN' non-polymer 60 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RKA
#
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
RKA N29 N N 0.000 0.000 0.000 0.000
RKA HN29 H H 0.000 0.449 0.831 -0.179
RKA C28 C C 0.000 0.677 -1.093 0.207
RKA C30 C CR6 0.000 2.157 -1.065 0.171
RKA C35 C CR16 0.000 2.885 -2.233 0.398
RKA H35 H H 0.000 2.369 -3.162 0.606
RKA C34 C CR16 0.000 4.264 -2.202 0.356
RKA H34 H H 0.000 4.830 -3.110 0.523
RKA C33 C CR16 0.000 4.924 -1.014 0.101
RKA H33 H H 0.000 6.007 -0.993 0.074
RKA C32 C CR16 0.000 4.208 0.148 -0.119
RKA H32 H H 0.000 4.731 1.076 -0.317
RKA C31 C CR16 0.000 2.829 0.130 -0.087
RKA H31 H H 0.000 2.269 1.040 -0.261
RKA N27 N NH1 0.000 0.016 -2.275 0.462
RKA HN27 H H 0.000 0.539 -3.104 0.705
RKA C9 C CR6 0.000 -1.379 -2.327 0.383
RKA C8 C CR16 0.000 -2.050 -1.539 -0.544
RKA H8 H H 0.000 -1.493 -0.882 -1.201
RKA C7 C CR16 0.000 -3.426 -1.592 -0.629
RKA H7 H H 0.000 -3.948 -0.983 -1.356
RKA C10 C CR16 0.000 -2.091 -3.168 1.232
RKA H10 H H 0.000 -1.564 -3.782 1.952
RKA C11 C CR16 0.000 -3.466 -3.222 1.156
RKA H11 H H 0.000 -4.020 -3.876 1.818
RKA C6 C CR6 0.000 -4.144 -2.431 0.226
RKA C3 C CR5 0.000 -5.618 -2.486 0.142
RKA C2 C CR15 0.000 -6.384 -3.611 0.246
RKA H2 H H 0.000 -6.021 -4.620 0.401
RKA N4 N NR15 0.000 -6.454 -1.417 -0.054
RKA HN4 H H 0.000 -6.158 -0.426 -0.170
RKA C5 C CR5 0.000 -7.748 -1.874 -0.073
RKA C1 C CR15 0.000 -7.723 -3.226 0.116
RKA H1 H H 0.000 -8.584 -3.881 0.157
RKA C12 C CR6 0.000 -8.957 -1.047 -0.260
RKA C17 C CR16 0.000 -9.047 0.209 0.347
RKA H17 H H 0.000 -8.232 0.575 0.958
RKA C16 C CR16 0.000 -10.175 0.980 0.167
RKA H16 H H 0.000 -10.242 1.956 0.631
RKA C15 C CR6 0.000 -11.227 0.505 -0.609
RKA C14 C CR16 0.000 -11.140 -0.743 -1.214
RKA H14 H H 0.000 -11.960 -1.108 -1.822
RKA C13 C CR16 0.000 -10.013 -1.517 -1.043
RKA H13 H H 0.000 -9.947 -2.490 -1.515
RKA N18 N NH1 0.000 -12.371 1.288 -0.784
RKA HN18 H H 0.000 -12.873 1.259 -1.660
RKA C19 C C 0.000 -12.815 2.100 0.237
RKA N20 N N 0.000 -12.228 2.063 1.400
RKA HN20 H H 0.000 -12.528 2.625 2.121
RKA C21 C CR6 0.000 -13.958 3.014 0.013
RKA C26 C CR16 0.000 -14.584 3.059 -1.231
RKA H26 H H 0.000 -14.233 2.429 -2.039
RKA C25 C CR16 0.000 -15.654 3.908 -1.432
RKA H25 H H 0.000 -16.147 3.937 -2.395
RKA C24 C CR16 0.000 -16.096 4.722 -0.404
RKA H24 H H 0.000 -16.933 5.390 -0.568
RKA C23 C CR16 0.000 -15.475 4.686 0.831
RKA H23 H H 0.000 -15.825 5.327 1.631
RKA C22 C CR16 0.000 -14.409 3.836 1.046
RKA H22 H H 0.000 -13.925 3.808 2.014
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
RKA N29 n/a C28 START
RKA HN29 N29 . .
RKA C28 N29 N27 .
RKA C30 C28 C35 .
RKA C35 C30 C34 .
RKA H35 C35 . .
RKA C34 C35 C33 .
RKA H34 C34 . .
RKA C33 C34 C32 .
RKA H33 C33 . .
RKA C32 C33 C31 .
RKA H32 C32 . .
RKA C31 C32 H31 .
RKA H31 C31 . .
RKA N27 C28 C9 .
RKA HN27 N27 . .
RKA C9 N27 C10 .
RKA C8 C9 C7 .
RKA H8 C8 . .
RKA C7 C8 H7 .
RKA H7 C7 . .
RKA C10 C9 C11 .
RKA H10 C10 . .
RKA C11 C10 C6 .
RKA H11 C11 . .
RKA C6 C11 C3 .
RKA C3 C6 N4 .
RKA C2 C3 H2 .
RKA H2 C2 . .
RKA N4 C3 C5 .
RKA HN4 N4 . .
RKA C5 N4 C12 .
RKA C1 C5 H1 .
RKA H1 C1 . .
RKA C12 C5 C17 .
RKA C17 C12 C16 .
RKA H17 C17 . .
RKA C16 C17 C15 .
RKA H16 C16 . .
RKA C15 C16 N18 .
RKA C14 C15 C13 .
RKA H14 C14 . .
RKA C13 C14 H13 .
RKA H13 C13 . .
RKA N18 C15 C19 .
RKA HN18 N18 . .
RKA C19 N18 C21 .
RKA N20 C19 HN20 .
RKA HN20 N20 . .
RKA C21 C19 C26 .
RKA C26 C21 C25 .
RKA H26 C26 . .
RKA C25 C26 C24 .
RKA H25 C25 . .
RKA C24 C25 C23 .
RKA H24 C24 . .
RKA C23 C24 C22 .
RKA H23 C23 . .
RKA C22 C23 H22 .
RKA H22 C22 . END
RKA C1 C2 . ADD
RKA C6 C7 . ADD
RKA C12 C13 . ADD
RKA C21 C22 . ADD
RKA C30 C31 . 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
RKA C1 C2 single 1.380 0.020
RKA C1 C5 double 1.387 0.020
RKA H1 C1 single 1.083 0.020
RKA C2 C3 double 1.387 0.020
RKA H2 C2 single 1.083 0.020
RKA N4 C3 single 1.340 0.020
RKA C3 C6 single 1.490 0.020
RKA C5 N4 single 1.340 0.020
RKA HN4 N4 single 1.040 0.020
RKA C12 C5 single 1.490 0.020
RKA C6 C7 single 1.390 0.020
RKA C6 C11 double 1.390 0.020
RKA C7 C8 double 1.390 0.020
RKA H7 C7 single 1.083 0.020
RKA C8 C9 single 1.390 0.020
RKA H8 C8 single 1.083 0.020
RKA C10 C9 double 1.390 0.020
RKA C9 N27 single 1.350 0.020
RKA C11 C10 single 1.390 0.020
RKA H10 C10 single 1.083 0.020
RKA H11 C11 single 1.083 0.020
RKA C12 C13 double 1.390 0.020
RKA C17 C12 single 1.390 0.020
RKA C13 C14 single 1.390 0.020
RKA H13 C13 single 1.083 0.020
RKA C14 C15 double 1.390 0.020
RKA H14 C14 single 1.083 0.020
RKA C15 C16 single 1.390 0.020
RKA N18 C15 single 1.350 0.020
RKA C16 C17 double 1.390 0.020
RKA H16 C16 single 1.083 0.020
RKA H17 C17 single 1.083 0.020
RKA C19 N18 single 1.330 0.020
RKA HN18 N18 single 1.010 0.020
RKA N20 C19 double 1.260 0.020
RKA C21 C19 single 1.500 0.020
RKA HN20 N20 single 0.954 0.020
RKA C21 C22 double 1.390 0.020
RKA C26 C21 single 1.390 0.020
RKA C22 C23 single 1.390 0.020
RKA H22 C22 single 1.083 0.020
RKA C23 C24 double 1.390 0.020
RKA H23 C23 single 1.083 0.020
RKA C24 C25 single 1.390 0.020
RKA H24 C24 single 1.083 0.020
RKA C25 C26 double 1.390 0.020
RKA H25 C25 single 1.083 0.020
RKA H26 C26 single 1.083 0.020
RKA N27 C28 single 1.330 0.020
RKA HN27 N27 single 1.010 0.020
RKA C28 N29 double 1.260 0.020
RKA C30 C28 single 1.500 0.020
RKA HN29 N29 single 0.954 0.020
RKA C30 C31 double 1.390 0.020
RKA C35 C30 single 1.390 0.020
RKA C31 C32 single 1.390 0.020
RKA H31 C31 single 1.083 0.020
RKA C32 C33 double 1.390 0.020
RKA H32 C32 single 1.083 0.020
RKA C33 C34 single 1.390 0.020
RKA H33 C33 single 1.083 0.020
RKA C34 C35 double 1.390 0.020
RKA H34 C34 single 1.083 0.020
RKA H35 C35 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
RKA HN29 N29 C28 120.000 3.000
RKA N29 C28 C30 120.000 3.000
RKA N29 C28 N27 120.000 3.000
RKA C30 C28 N27 120.000 3.000
RKA C28 C30 C35 120.000 3.000
RKA C28 C30 C31 120.000 3.000
RKA C35 C30 C31 120.000 3.000
RKA C30 C35 H35 120.000 3.000
RKA C30 C35 C34 120.000 3.000
RKA H35 C35 C34 120.000 3.000
RKA C35 C34 H34 120.000 3.000
RKA C35 C34 C33 120.000 3.000
RKA H34 C34 C33 120.000 3.000
RKA C34 C33 H33 120.000 3.000
RKA C34 C33 C32 120.000 3.000
RKA H33 C33 C32 120.000 3.000
RKA C33 C32 H32 120.000 3.000
RKA C33 C32 C31 120.000 3.000
RKA H32 C32 C31 120.000 3.000
RKA C32 C31 H31 120.000 3.000
RKA C32 C31 C30 120.000 3.000
RKA H31 C31 C30 120.000 3.000
RKA C28 N27 HN27 120.000 3.000
RKA C28 N27 C9 120.000 3.000
RKA HN27 N27 C9 120.000 3.000
RKA N27 C9 C8 120.000 3.000
RKA N27 C9 C10 120.000 3.000
RKA C8 C9 C10 120.000 3.000
RKA C9 C8 H8 120.000 3.000
RKA C9 C8 C7 120.000 3.000
RKA H8 C8 C7 120.000 3.000
RKA C8 C7 H7 120.000 3.000
RKA C8 C7 C6 120.000 3.000
RKA H7 C7 C6 120.000 3.000
RKA C9 C10 H10 120.000 3.000
RKA C9 C10 C11 120.000 3.000
RKA H10 C10 C11 120.000 3.000
RKA C10 C11 H11 120.000 3.000
RKA C10 C11 C6 120.000 3.000
RKA H11 C11 C6 120.000 3.000
RKA C11 C6 C3 120.000 3.000
RKA C11 C6 C7 120.000 3.000
RKA C3 C6 C7 120.000 3.000
RKA C6 C3 C2 126.000 3.000
RKA C6 C3 N4 108.000 3.000
RKA C2 C3 N4 108.000 3.000
RKA C3 C2 H2 126.000 3.000
RKA C3 C2 C1 108.000 3.000
RKA H2 C2 C1 126.000 3.000
RKA C3 N4 HN4 126.000 3.000
RKA C3 N4 C5 108.000 3.000
RKA HN4 N4 C5 126.000 3.000
RKA N4 C5 C1 108.000 3.000
RKA N4 C5 C12 108.000 3.000
RKA C1 C5 C12 126.000 3.000
RKA C5 C1 H1 126.000 3.000
RKA C5 C1 C2 108.000 3.000
RKA H1 C1 C2 126.000 3.000
RKA C5 C12 C17 120.000 3.000
RKA C5 C12 C13 120.000 3.000
RKA C17 C12 C13 120.000 3.000
RKA C12 C17 H17 120.000 3.000
RKA C12 C17 C16 120.000 3.000
RKA H17 C17 C16 120.000 3.000
RKA C17 C16 H16 120.000 3.000
RKA C17 C16 C15 120.000 3.000
RKA H16 C16 C15 120.000 3.000
RKA C16 C15 C14 120.000 3.000
RKA C16 C15 N18 120.000 3.000
RKA C14 C15 N18 120.000 3.000
RKA C15 C14 H14 120.000 3.000
RKA C15 C14 C13 120.000 3.000
RKA H14 C14 C13 120.000 3.000
RKA C14 C13 H13 120.000 3.000
RKA C14 C13 C12 120.000 3.000
RKA H13 C13 C12 120.000 3.000
RKA C15 N18 HN18 120.000 3.000
RKA C15 N18 C19 120.000 3.000
RKA HN18 N18 C19 120.000 3.000
RKA N18 C19 N20 120.000 3.000
RKA N18 C19 C21 120.000 3.000
RKA N20 C19 C21 120.000 3.000
RKA C19 N20 HN20 120.000 3.000
RKA C19 C21 C26 120.000 3.000
RKA C19 C21 C22 120.000 3.000
RKA C26 C21 C22 120.000 3.000
RKA C21 C26 H26 120.000 3.000
RKA C21 C26 C25 120.000 3.000
RKA H26 C26 C25 120.000 3.000
RKA C26 C25 H25 120.000 3.000
RKA C26 C25 C24 120.000 3.000
RKA H25 C25 C24 120.000 3.000
RKA C25 C24 H24 120.000 3.000
RKA C25 C24 C23 120.000 3.000
RKA H24 C24 C23 120.000 3.000
RKA C24 C23 H23 120.000 3.000
RKA C24 C23 C22 120.000 3.000
RKA H23 C23 C22 120.000 3.000
RKA C23 C22 H22 120.000 3.000
RKA C23 C22 C21 120.000 3.000
RKA H22 C22 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
RKA CONST_1 HN29 N29 C28 N27 180.000 0.000 0
RKA var_1 N29 C28 C30 C35 179.736 20.000 1
RKA CONST_2 C28 C30 C31 C32 180.000 0.000 0
RKA CONST_3 C28 C30 C35 C34 180.000 0.000 0
RKA CONST_4 C30 C35 C34 C33 0.000 0.000 0
RKA CONST_5 C35 C34 C33 C32 0.000 0.000 0
RKA CONST_6 C34 C33 C32 C31 0.000 0.000 0
RKA CONST_7 C33 C32 C31 C30 0.000 0.000 0
RKA CONST_8 N29 C28 N27 C9 0.000 0.000 0
RKA var_2 C28 N27 C9 C10 -146.738 20.000 1
RKA CONST_9 N27 C9 C8 C7 180.000 0.000 0
RKA CONST_10 C9 C8 C7 C6 0.000 0.000 0
RKA CONST_11 N27 C9 C10 C11 180.000 0.000 0
RKA CONST_12 C9 C10 C11 C6 0.000 0.000 0
RKA CONST_13 C10 C11 C6 C3 180.000 0.000 0
RKA CONST_14 C11 C6 C7 C8 0.000 0.000 0
RKA var_3 C11 C6 C3 N4 140.234 20.000 1
RKA CONST_15 C6 C3 C2 C1 180.000 0.000 0
RKA CONST_16 C6 C3 N4 C5 180.000 0.000 0
RKA CONST_17 C3 N4 C5 C12 180.000 0.000 0
RKA CONST_18 N4 C5 C1 C2 0.000 0.000 0
RKA CONST_19 C5 C1 C2 C3 0.000 0.000 0
RKA var_4 N4 C5 C12 C17 -39.756 20.000 1
RKA CONST_20 C5 C12 C13 C14 180.000 0.000 0
RKA CONST_21 C5 C12 C17 C16 180.000 0.000 0
RKA CONST_22 C12 C17 C16 C15 0.000 0.000 0
RKA CONST_23 C17 C16 C15 N18 180.000 0.000 0
RKA CONST_24 C16 C15 C14 C13 0.000 0.000 0
RKA CONST_25 C15 C14 C13 C12 0.000 0.000 0
RKA var_5 C16 C15 N18 C19 -34.220 20.000 1
RKA CONST_26 C15 N18 C19 C21 180.000 0.000 0
RKA CONST_27 N18 C19 N20 HN20 180.000 0.000 0
RKA var_6 N18 C19 C21 C26 -0.230 20.000 1
RKA CONST_28 C19 C21 C22 C23 180.000 0.000 0
RKA CONST_29 C19 C21 C26 C25 180.000 0.000 0
RKA CONST_30 C21 C26 C25 C24 0.000 0.000 0
RKA CONST_31 C26 C25 C24 C23 0.000 0.000 0
RKA CONST_32 C25 C24 C23 C22 0.000 0.000 0
RKA CONST_33 C24 C23 C22 C21 0.000 0.000 0
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
RKA plan-1 C1 0.020
RKA plan-1 C2 0.020
RKA plan-1 C5 0.020
RKA plan-1 H1 0.020
RKA plan-1 C3 0.020
RKA plan-1 N4 0.020
RKA plan-1 H2 0.020
RKA plan-1 C6 0.020
RKA plan-1 HN4 0.020
RKA plan-1 C12 0.020
RKA plan-2 C6 0.020
RKA plan-2 C3 0.020
RKA plan-2 C7 0.020
RKA plan-2 C11 0.020
RKA plan-2 C8 0.020
RKA plan-2 C9 0.020
RKA plan-2 C10 0.020
RKA plan-2 H7 0.020
RKA plan-2 H8 0.020
RKA plan-2 N27 0.020
RKA plan-2 H10 0.020
RKA plan-2 H11 0.020
RKA plan-2 HN27 0.020
RKA plan-3 C12 0.020
RKA plan-3 C5 0.020
RKA plan-3 C13 0.020
RKA plan-3 C17 0.020
RKA plan-3 C14 0.020
RKA plan-3 C15 0.020
RKA plan-3 C16 0.020
RKA plan-3 H13 0.020
RKA plan-3 H14 0.020
RKA plan-3 N18 0.020
RKA plan-3 H16 0.020
RKA plan-3 H17 0.020
RKA plan-3 HN18 0.020
RKA plan-4 N18 0.020
RKA plan-4 C15 0.020
RKA plan-4 C19 0.020
RKA plan-4 HN18 0.020
RKA plan-5 C19 0.020
RKA plan-5 N18 0.020
RKA plan-5 N20 0.020
RKA plan-5 C21 0.020
RKA plan-5 HN20 0.020
RKA plan-5 HN18 0.020
RKA plan-6 C21 0.020
RKA plan-6 C19 0.020
RKA plan-6 C22 0.020
RKA plan-6 C26 0.020
RKA plan-6 C23 0.020
RKA plan-6 C24 0.020
RKA plan-6 C25 0.020
RKA plan-6 H22 0.020
RKA plan-6 H23 0.020
RKA plan-6 H24 0.020
RKA plan-6 H25 0.020
RKA plan-6 H26 0.020
RKA plan-7 N27 0.020
RKA plan-7 C9 0.020
RKA plan-7 C28 0.020
RKA plan-7 HN27 0.020
RKA plan-8 C28 0.020
RKA plan-8 N27 0.020
RKA plan-8 N29 0.020
RKA plan-8 C30 0.020
RKA plan-8 HN29 0.020
RKA plan-8 HN27 0.020
RKA plan-9 C30 0.020
RKA plan-9 C28 0.020
RKA plan-9 C31 0.020
RKA plan-9 C35 0.020
RKA plan-9 C32 0.020
RKA plan-9 C33 0.020
RKA plan-9 C34 0.020
RKA plan-9 H31 0.020
RKA plan-9 H32 0.020
RKA plan-9 H33 0.020
RKA plan-9 H34 0.020
RKA plan-9 H35 0.020
# ------------------------------------------------------
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