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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
NOY NOY '(2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPER' non-polymer 24 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NOY
#
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
NOY O6 O OH1 0.000 0.000 0.000 0.000
NOY H6C3 H H 0.000 0.340 0.628 -0.650
NOY C6 C CH2 0.000 -1.365 -0.255 -0.268
NOY H6C1 H H 0.000 -1.959 -0.092 0.633
NOY H6C2 H H 0.000 -1.492 -1.286 -0.605
NOY C5 C CH1 0.000 -1.828 0.704 -1.368
NOY H5 H H 0.000 -1.235 0.502 -2.271
NOY C4 C CH1 0.000 -1.610 2.174 -0.973
NOY HA H H 0.000 -2.086 2.363 0.000
NOY O4 O OH1 0.000 -0.214 2.456 -0.877
NOY H4 H H 0.000 0.093 2.260 0.019
NOY C7 C CH2 0.000 -3.305 0.452 -1.701
NOY H7C1 H H 0.000 -3.896 0.611 -0.796
NOY H7C2 H H 0.000 -3.414 -0.584 -2.028
NOY N N NH1 0.000 -3.773 1.349 -2.755
NOY H H H 0.000 -4.134 1.038 -3.645
NOY C2 C CH1 0.000 -3.655 2.750 -2.363
NOY H12 H H 0.000 -4.285 2.926 -1.480
NOY O2 O OH1 0.000 -4.093 3.605 -3.421
NOY H22 H H 0.000 -3.773 3.262 -4.266
NOY C3 C CH1 0.000 -2.207 3.117 -2.020
NOY H3 H H 0.000 -1.596 3.083 -2.933
NOY O3 O OH1 0.000 -2.181 4.441 -1.480
NOY HB H H 0.000 -2.960 4.928 -1.783
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
NOY O6 n/a C6 START
NOY H6C3 O6 . .
NOY C6 O6 C5 .
NOY H6C1 C6 . .
NOY H6C2 C6 . .
NOY C5 C6 C7 .
NOY H5 C5 . .
NOY C4 C5 O4 .
NOY HA C4 . .
NOY O4 C4 H4 .
NOY H4 O4 . .
NOY C7 C5 N .
NOY H7C1 C7 . .
NOY H7C2 C7 . .
NOY N C7 C2 .
NOY H N . .
NOY C2 N C3 .
NOY H12 C2 . .
NOY O2 C2 H22 .
NOY H22 O2 . .
NOY C3 C2 O3 .
NOY H3 C3 . .
NOY O3 C3 HB .
NOY HB O3 . END
NOY C4 C3 . 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
NOY H4 O4 single 0.967 0.020
NOY O4 C4 single 1.432 0.020
NOY C4 C5 single 1.524 0.020
NOY HA C4 single 1.099 0.020
NOY C4 C3 single 1.524 0.020
NOY C3 C2 single 1.524 0.020
NOY H3 C3 single 1.099 0.020
NOY O3 C3 single 1.432 0.020
NOY HB O3 single 0.967 0.020
NOY C2 N single 1.450 0.020
NOY O2 C2 single 1.432 0.020
NOY H12 C2 single 1.099 0.020
NOY N C7 single 1.450 0.020
NOY H N single 1.010 0.020
NOY C7 C5 single 1.524 0.020
NOY H7C1 C7 single 1.092 0.020
NOY H7C2 C7 single 1.092 0.020
NOY C5 C6 single 1.524 0.020
NOY H5 C5 single 1.099 0.020
NOY H6C1 C6 single 1.092 0.020
NOY H6C2 C6 single 1.092 0.020
NOY C6 O6 single 1.432 0.020
NOY H22 O2 single 0.967 0.020
NOY H6C3 O6 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
NOY H6C3 O6 C6 109.470 3.000
NOY O6 C6 H6C1 109.470 3.000
NOY O6 C6 H6C2 109.470 3.000
NOY O6 C6 C5 109.470 3.000
NOY H6C1 C6 H6C2 107.900 3.000
NOY H6C1 C6 C5 109.470 3.000
NOY H6C2 C6 C5 109.470 3.000
NOY C6 C5 H5 108.340 3.000
NOY C6 C5 C4 111.000 3.000
NOY C6 C5 C7 109.470 3.000
NOY H5 C5 C4 108.340 3.000
NOY H5 C5 C7 108.340 3.000
NOY C4 C5 C7 111.000 3.000
NOY C5 C4 HA 108.340 3.000
NOY C5 C4 O4 109.470 3.000
NOY C5 C4 C3 111.000 3.000
NOY HA C4 O4 109.470 3.000
NOY HA C4 C3 108.340 3.000
NOY O4 C4 C3 109.470 3.000
NOY C4 O4 H4 109.470 3.000
NOY C5 C7 H7C1 109.470 3.000
NOY C5 C7 H7C2 109.470 3.000
NOY C5 C7 N 110.000 3.000
NOY H7C1 C7 H7C2 107.900 3.000
NOY H7C1 C7 N 109.470 3.000
NOY H7C2 C7 N 109.470 3.000
NOY C7 N H 118.500 3.000
NOY C7 N C2 120.000 3.000
NOY H N C2 118.500 3.000
NOY N C2 H12 108.550 3.000
NOY N C2 O2 109.470 3.000
NOY N C2 C3 110.000 3.000
NOY H12 C2 O2 109.470 3.000
NOY H12 C2 C3 108.340 3.000
NOY O2 C2 C3 109.470 3.000
NOY C2 O2 H22 109.470 3.000
NOY C2 C3 H3 108.340 3.000
NOY C2 C3 O3 109.470 3.000
NOY C2 C3 C4 111.000 3.000
NOY H3 C3 O3 109.470 3.000
NOY H3 C3 C4 108.340 3.000
NOY O3 C3 C4 109.470 3.000
NOY C3 O3 HB 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
NOY var_1 H6C3 O6 C6 C5 -7.537 20.000 1
NOY var_2 O6 C6 C5 C7 179.476 20.000 3
NOY var_3 C6 C5 C4 O4 60.000 20.000 3
NOY var_4 C5 C4 C3 C2 60.000 20.000 3
NOY var_5 C5 C4 O4 H4 -88.414 20.000 1
NOY var_6 C6 C5 C7 N 180.000 20.000 3
NOY var_7 C5 C7 N C2 -60.000 20.000 3
NOY var_8 C7 N C2 C3 60.000 20.000 3
NOY var_9 N C2 O2 H22 -41.075 20.000 1
NOY var_10 N C2 C3 O3 180.000 20.000 3
NOY var_11 C2 C3 O3 HB -23.592 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
NOY chir_01 C4 O4 C3 C5 negativ
NOY chir_02 C3 C4 O3 C2 positiv
NOY chir_03 C2 C3 N O2 positiv
NOY chir_04 C5 C4 C7 C6 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
NOY plan-1 N 0.020
NOY plan-1 C2 0.000
NOY plan-1 C7 0.000
NOY plan-1 H 0.000
# ------------------------------------------------------
|
