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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
CR5 CR5 '"(2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CR5
#
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
CR5 OXT O OC -0.500 0.000 0.000 0.000
CR5 C C C 0.000 -0.655 0.688 -0.813
CR5 O3 O OC -0.500 0.035 0.936 -1.827
CR5 CA3 C CH2 0.000 -1.895 -0.077 -1.247
CR5 HA31 H H 0.000 -1.598 -1.018 -1.716
CR5 HA32 H H 0.000 -2.462 0.522 -1.963
CR5 N3 N NR5 1.000 -2.728 -0.356 -0.069
CR5 C2 C CR5 0.000 -2.687 -1.353 0.729
CR5 O2 O OH1 0.000 -1.882 -2.385 0.593
CR5 HO2 H H 0.000 -1.452 -2.700 1.369
CR5 CA2 C CR5 0.000 -3.658 -1.254 1.858
CR5 O5 O O 0.000 -3.782 -2.090 2.723
CR5 N2 N NR15 0.000 -4.282 -0.046 1.630
CR5 HN2 H H 0.000 -5.020 0.354 2.244
CR5 C1 C CT 0.000 -3.782 0.603 0.423
CR5 O4 O OH1 0.000 -3.358 1.917 0.767
CR5 HO4 H H 0.000 -3.683 2.541 0.105
CR5 CA1 C CH2 0.000 -4.886 0.702 -0.627
CR5 HA11 H H 0.000 -5.226 -0.303 -0.886
CR5 HA12 H H 0.000 -4.492 1.193 -1.519
CR5 N N NH2 0.000 -5.978 1.455 -0.110
CR5 HN2A H H 0.000 -6.910 1.086 -0.176
CR5 HN1 H H 0.000 -5.805 2.350 0.314
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
CR5 OXT n/a C START
CR5 C OXT CA3 .
CR5 O3 C . .
CR5 CA3 C N3 .
CR5 HA31 CA3 . .
CR5 HA32 CA3 . .
CR5 N3 CA3 C1 .
CR5 C2 N3 CA2 .
CR5 O2 C2 HO2 .
CR5 HO2 O2 . .
CR5 CA2 C2 N2 .
CR5 O5 CA2 . .
CR5 N2 CA2 HN2 .
CR5 HN2 N2 . .
CR5 C1 N3 CA1 .
CR5 O4 C1 HO4 .
CR5 HO4 O4 . .
CR5 CA1 C1 N .
CR5 HA11 CA1 . .
CR5 HA12 CA1 . .
CR5 N CA1 HN1 .
CR5 HN2A N . .
CR5 HN1 N . END
CR5 C1 N2 . 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
CR5 N CA1 single 1.450 0.020
CR5 HN1 N single 1.010 0.020
CR5 HN2A N single 1.010 0.020
CR5 CA1 C1 single 1.524 0.020
CR5 HA11 CA1 single 1.092 0.020
CR5 HA12 CA1 single 1.092 0.020
CR5 C1 N2 single 1.462 0.020
CR5 C1 N3 single 1.485 0.020
CR5 O4 C1 single 1.432 0.020
CR5 N2 CA2 single 1.340 0.020
CR5 HN2 N2 single 1.040 0.020
CR5 C2 N3 double 1.337 0.020
CR5 N3 CA3 single 1.462 0.020
CR5 O2 C2 single 1.480 0.020
CR5 CA2 C2 single 1.490 0.020
CR5 HO2 O2 single 0.967 0.020
CR5 O5 CA2 double 1.285 0.020
CR5 CA3 C single 1.510 0.020
CR5 HA31 CA3 single 1.092 0.020
CR5 HA32 CA3 single 1.092 0.020
CR5 O3 C deloc 1.250 0.020
CR5 C OXT deloc 1.250 0.020
CR5 HO4 O4 single 0.967 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
CR5 OXT C O3 123.000 3.000
CR5 OXT C CA3 118.500 3.000
CR5 O3 C CA3 118.500 3.000
CR5 C CA3 HA31 109.470 3.000
CR5 C CA3 HA32 109.470 3.000
CR5 C CA3 N3 109.500 3.000
CR5 HA31 CA3 HA32 107.900 3.000
CR5 HA31 CA3 N3 109.500 3.000
CR5 HA32 CA3 N3 109.500 3.000
CR5 CA3 N3 C2 126.000 3.000
CR5 CA3 N3 C1 108.000 3.000
CR5 C2 N3 C1 108.000 3.000
CR5 N3 C2 O2 108.000 3.000
CR5 N3 C2 CA2 108.000 3.000
CR5 O2 C2 CA2 108.000 3.000
CR5 C2 O2 HO2 120.000 3.000
CR5 C2 CA2 O5 108.000 3.000
CR5 C2 CA2 N2 108.000 3.000
CR5 O5 CA2 N2 108.000 3.000
CR5 CA2 N2 HN2 126.000 3.000
CR5 CA2 N2 C1 108.000 3.000
CR5 HN2 N2 C1 108.000 3.000
CR5 N3 C1 O4 109.500 3.000
CR5 N3 C1 CA1 109.500 3.000
CR5 N3 C1 N2 109.500 3.000
CR5 O4 C1 CA1 109.470 3.000
CR5 O4 C1 N2 109.500 3.000
CR5 CA1 C1 N2 109.500 3.000
CR5 C1 O4 HO4 109.470 3.000
CR5 C1 CA1 HA11 109.470 3.000
CR5 C1 CA1 HA12 109.470 3.000
CR5 C1 CA1 N 109.500 3.000
CR5 HA11 CA1 HA12 107.900 3.000
CR5 HA11 CA1 N 109.470 3.000
CR5 HA12 CA1 N 109.470 3.000
CR5 CA1 N HN2A 120.000 3.000
CR5 CA1 N HN1 120.000 3.000
CR5 HN2A N HN1 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
CR5 var_1 OXT C CA3 N3 60.419 20.000 3
CR5 var_2 C CA3 N3 C1 88.557 20.000 1
CR5 CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
CR5 var_3 N3 C2 O2 HO2 136.544 20.000 1
CR5 CONST_2 N3 C2 CA2 N2 0.000 0.000 0
CR5 CONST_3 C2 CA2 N2 C1 0.000 0.000 0
CR5 var_4 CA3 N3 C1 CA1 60.000 20.000 1
CR5 CONST_4 N3 C1 N2 CA2 0.000 0.000 0
CR5 var_5 N3 C1 O4 HO4 108.831 20.000 1
CR5 var_6 N3 C1 CA1 N 172.095 20.000 1
CR5 var_7 C1 CA1 N HN1 50.133 20.000 1
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
CR5 chir_01 C1 CA1 N2 N3 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
CR5 plan-1 N 0.020
CR5 plan-1 CA1 0.020
CR5 plan-1 HN1 0.020
CR5 plan-1 HN2A 0.020
CR5 plan-2 N2 0.020
CR5 plan-2 C1 0.020
CR5 plan-2 CA2 0.020
CR5 plan-2 HN2 0.020
CR5 plan-2 N3 0.020
CR5 plan-2 C2 0.020
CR5 plan-2 CA3 0.020
CR5 plan-2 O2 0.020
CR5 plan-2 O5 0.020
CR5 plan-3 C 0.020
CR5 plan-3 CA3 0.020
CR5 plan-3 O3 0.020
CR5 plan-3 OXT 0.020
# ------------------------------------------------------
|
