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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
RNP RNP '(1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPH' non-polymer 38 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RNP
#
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
RNP O2 O OH1 0.000 0.000 0.000 0.000
RNP HA H H 0.000 -0.239 -0.822 0.450
RNP C12 C CH1 0.000 -0.885 1.043 0.413
RNP H12 H H 0.000 -0.613 1.977 -0.098
RNP C13 C C1 0.000 -0.773 1.235 1.903
RNP H13 H H 0.000 -1.371 1.983 2.395
RNP N1 N N 0.000 0.031 0.510 2.583
RNP C14 C CH1 0.000 0.140 0.696 4.032
RNP H14 H H 0.000 -0.540 1.498 4.350
RNP C16 C CH3 0.000 1.577 1.075 4.392
RNP H163 H H 0.000 1.839 1.975 3.899
RNP H162 H H 0.000 1.656 1.210 5.439
RNP H161 H H 0.000 2.234 0.302 4.086
RNP C15 C CH3 0.000 -0.238 -0.603 4.744
RNP H153 H H 0.000 -1.234 -0.866 4.496
RNP H152 H H 0.000 0.416 -1.378 4.438
RNP H151 H H 0.000 -0.160 -0.469 5.792
RNP C11 C CH2 0.000 -2.322 0.663 0.052
RNP H111 H H 0.000 -2.998 1.461 0.369
RNP H112 H H 0.000 -2.592 -0.264 0.562
RNP O1 O O2 0.000 -2.428 0.480 -1.359
RNP C1 C CR6 0.000 -3.719 0.148 -1.618
RNP C9 C CR66 0.000 -4.140 -0.093 -2.940
RNP C8 C CR16 0.000 -3.242 -0.008 -4.017
RNP H8 H H 0.000 -2.206 0.251 -3.842
RNP C7 C CR16 0.000 -3.684 -0.253 -5.282
RNP H7 H H 0.000 -2.991 -0.182 -6.112
RNP C6 C CR16 0.000 -5.013 -0.593 -5.525
RNP H6 H H 0.000 -5.338 -0.782 -6.541
RNP C10 C CR66 0.000 -5.490 -0.444 -3.187
RNP C5 C CR16 0.000 -5.909 -0.690 -4.506
RNP H5 H H 0.000 -6.939 -0.956 -4.709
RNP C4 C CR16 0.000 -6.386 -0.534 -2.108
RNP H4 H H 0.000 -7.422 -0.797 -2.283
RNP C3 C CR16 0.000 -5.947 -0.291 -0.842
RNP H3 H H 0.000 -6.641 -0.363 -0.014
RNP C2 C CR16 0.000 -4.621 0.050 -0.595
RNP H2 H H 0.000 -4.298 0.239 0.422
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
RNP O2 n/a C12 START
RNP HA O2 . .
RNP C12 O2 C11 .
RNP H12 C12 . .
RNP C13 C12 N1 .
RNP H13 C13 . .
RNP N1 C13 C14 .
RNP C14 N1 C15 .
RNP H14 C14 . .
RNP C16 C14 H161 .
RNP H163 C16 . .
RNP H162 C16 . .
RNP H161 C16 . .
RNP C15 C14 H151 .
RNP H153 C15 . .
RNP H152 C15 . .
RNP H151 C15 . .
RNP C11 C12 O1 .
RNP H111 C11 . .
RNP H112 C11 . .
RNP O1 C11 C1 .
RNP C1 O1 C9 .
RNP C9 C1 C10 .
RNP C8 C9 C7 .
RNP H8 C8 . .
RNP C7 C8 C6 .
RNP H7 C7 . .
RNP C6 C7 H6 .
RNP H6 C6 . .
RNP C10 C9 C4 .
RNP C5 C10 H5 .
RNP H5 C5 . .
RNP C4 C10 C3 .
RNP H4 C4 . .
RNP C3 C4 C2 .
RNP H3 C3 . .
RNP C2 C3 H2 .
RNP H2 C2 . END
RNP C1 C2 . ADD
RNP C5 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
RNP C1 C2 double 1.390 0.020
RNP C9 C1 single 1.490 0.020
RNP C1 O1 single 1.370 0.020
RNP C2 C3 single 1.390 0.020
RNP H2 C2 single 1.083 0.020
RNP C3 C4 double 1.390 0.020
RNP H3 C3 single 1.083 0.020
RNP C4 C10 single 1.390 0.020
RNP H4 C4 single 1.083 0.020
RNP C5 C6 double 1.390 0.020
RNP C5 C10 single 1.390 0.020
RNP H5 C5 single 1.083 0.020
RNP C6 C7 single 1.390 0.020
RNP H6 C6 single 1.083 0.020
RNP C7 C8 double 1.390 0.020
RNP H7 C7 single 1.083 0.020
RNP C8 C9 single 1.390 0.020
RNP H8 C8 single 1.083 0.020
RNP C10 C9 double 1.490 0.020
RNP O1 C11 single 1.426 0.020
RNP C11 C12 single 1.524 0.020
RNP H111 C11 single 1.092 0.020
RNP H112 C11 single 1.092 0.020
RNP C12 O2 single 1.432 0.020
RNP C13 C12 single 1.510 0.020
RNP H12 C12 single 1.099 0.020
RNP HA O2 single 0.967 0.020
RNP N1 C13 double 1.260 0.020
RNP H13 C13 single 1.077 0.020
RNP C14 N1 single 1.455 0.020
RNP C15 C14 single 1.524 0.020
RNP C16 C14 single 1.524 0.020
RNP H14 C14 single 1.099 0.020
RNP H151 C15 single 1.059 0.020
RNP H152 C15 single 1.059 0.020
RNP H153 C15 single 1.059 0.020
RNP H161 C16 single 1.059 0.020
RNP H162 C16 single 1.059 0.020
RNP H163 C16 single 1.059 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
RNP HA O2 C12 109.470 3.000
RNP O2 C12 H12 109.470 3.000
RNP O2 C12 C13 109.470 3.000
RNP O2 C12 C11 109.470 3.000
RNP H12 C12 C13 108.810 3.000
RNP H12 C12 C11 108.340 3.000
RNP C13 C12 C11 109.470 3.000
RNP C12 C13 H13 120.000 3.000
RNP C12 C13 N1 120.000 3.000
RNP H13 C13 N1 120.000 3.000
RNP C13 N1 C14 120.000 3.000
RNP N1 C14 H14 109.470 3.000
RNP N1 C14 C16 109.500 3.000
RNP N1 C14 C15 109.500 3.000
RNP H14 C14 C16 108.340 3.000
RNP H14 C14 C15 108.340 3.000
RNP C16 C14 C15 111.000 3.000
RNP C14 C16 H163 109.470 3.000
RNP C14 C16 H162 109.470 3.000
RNP C14 C16 H161 109.470 3.000
RNP H163 C16 H162 109.470 3.000
RNP H163 C16 H161 109.470 3.000
RNP H162 C16 H161 109.470 3.000
RNP C14 C15 H153 109.470 3.000
RNP C14 C15 H152 109.470 3.000
RNP C14 C15 H151 109.470 3.000
RNP H153 C15 H152 109.470 3.000
RNP H153 C15 H151 109.470 3.000
RNP H152 C15 H151 109.470 3.000
RNP C12 C11 H111 109.470 3.000
RNP C12 C11 H112 109.470 3.000
RNP C12 C11 O1 109.470 3.000
RNP H111 C11 H112 107.900 3.000
RNP H111 C11 O1 109.470 3.000
RNP H112 C11 O1 109.470 3.000
RNP C11 O1 C1 120.000 3.000
RNP O1 C1 C9 120.000 3.000
RNP O1 C1 C2 120.000 3.000
RNP C9 C1 C2 120.000 3.000
RNP C1 C9 C8 120.000 3.000
RNP C1 C9 C10 120.000 3.000
RNP C8 C9 C10 120.000 3.000
RNP C9 C8 H8 120.000 3.000
RNP C9 C8 C7 120.000 3.000
RNP H8 C8 C7 120.000 3.000
RNP C8 C7 H7 120.000 3.000
RNP C8 C7 C6 120.000 3.000
RNP H7 C7 C6 120.000 3.000
RNP C7 C6 H6 120.000 3.000
RNP C7 C6 C5 120.000 3.000
RNP H6 C6 C5 120.000 3.000
RNP C9 C10 C5 120.000 3.000
RNP C9 C10 C4 120.000 3.000
RNP C5 C10 C4 120.000 3.000
RNP C10 C5 H5 120.000 3.000
RNP C10 C5 C6 120.000 3.000
RNP H5 C5 C6 120.000 3.000
RNP C10 C4 H4 120.000 3.000
RNP C10 C4 C3 120.000 3.000
RNP H4 C4 C3 120.000 3.000
RNP C4 C3 H3 120.000 3.000
RNP C4 C3 C2 120.000 3.000
RNP H3 C3 C2 120.000 3.000
RNP C3 C2 H2 120.000 3.000
RNP C3 C2 C1 120.000 3.000
RNP H2 C2 C1 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
RNP var_1 HA O2 C12 C11 -60.007 20.000 1
RNP var_2 O2 C12 C13 N1 0.043 20.000 1
RNP CONST_1 C12 C13 N1 C14 -179.996 0.000 0
RNP var_3 C13 N1 C14 C15 119.876 20.000 3
RNP var_4 N1 C14 C16 H161 -60.067 20.000 3
RNP var_5 N1 C14 C15 H151 -179.953 20.000 3
RNP var_6 O2 C12 C11 O1 -59.959 20.000 3
RNP var_7 C12 C11 O1 C1 -179.955 20.000 1
RNP var_8 C11 O1 C1 C9 179.740 20.000 1
RNP CONST_2 O1 C1 C2 C3 180.000 0.000 0
RNP CONST_3 O1 C1 C9 C10 180.000 0.000 0
RNP CONST_4 C1 C9 C8 C7 180.000 0.000 0
RNP CONST_5 C9 C8 C7 C6 0.000 0.000 0
RNP CONST_6 C8 C7 C6 C5 0.000 0.000 0
RNP CONST_7 C1 C9 C10 C4 0.000 0.000 0
RNP CONST_8 C9 C10 C5 C6 0.000 0.000 0
RNP CONST_9 C10 C5 C6 C7 0.000 0.000 0
RNP CONST_10 C9 C10 C4 C3 0.000 0.000 0
RNP CONST_11 C10 C4 C3 C2 0.000 0.000 0
RNP CONST_12 C4 C3 C2 C1 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
RNP chir_01 C12 C11 O2 C13 positiv
RNP chir_02 C14 N1 C15 C16 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
RNP plan-1 C1 0.020
RNP plan-1 C2 0.020
RNP plan-1 C9 0.020
RNP plan-1 O1 0.020
RNP plan-1 C3 0.020
RNP plan-1 C4 0.020
RNP plan-1 H2 0.020
RNP plan-1 H3 0.020
RNP plan-1 C10 0.020
RNP plan-1 H4 0.020
RNP plan-1 C5 0.020
RNP plan-1 C6 0.020
RNP plan-1 H5 0.020
RNP plan-1 C7 0.020
RNP plan-1 C8 0.020
RNP plan-1 H6 0.020
RNP plan-1 H7 0.020
RNP plan-1 H8 0.020
RNP plan-2 C13 0.020
RNP plan-2 C12 0.020
RNP plan-2 N1 0.020
RNP plan-2 H13 0.020
RNP plan-2 C14 0.020
# ------------------------------------------------------
|
