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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
ZWZ ZWZ '(2R,3R,4R,5R,6S)-2-(aminomethyl)-6-m' non-polymer 28 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZWZ
#
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
ZWZ OAC O OH1 0.000 0.000 0.000 0.000
ZWZ HOAC H H 0.000 0.593 0.764 0.013
ZWZ CAI C CH1 0.000 -0.752 -0.038 1.214
ZWZ HAI H H 0.000 -0.066 -0.123 2.069
ZWZ CAJ C CH1 0.000 -1.577 1.246 1.346
ZWZ HAJ H H 0.000 -2.125 1.235 2.299
ZWZ OAD O OH1 0.000 -0.705 2.378 1.308
ZWZ HOAD H H 0.000 -0.078 2.326 2.042
ZWZ CAH C CH1 0.000 -1.695 -1.244 1.194
ZWZ HAH H H 0.000 -2.263 -1.280 2.133
ZWZ CAA C CH3 0.000 -0.877 -2.528 1.043
ZWZ HAAB H H 0.000 -1.529 -3.363 1.029
ZWZ HAAA H H 0.000 -0.329 -2.494 0.137
ZWZ HAA H H 0.000 -0.206 -2.618 1.857
ZWZ NAG N NH1 0.000 -2.625 -1.120 0.064
ZWZ HNAG H H 0.000 -2.683 -1.776 -0.702
ZWZ CAL C CH1 0.000 -3.460 0.082 0.193
ZWZ HAL H H 0.000 -4.019 0.039 1.138
ZWZ CAF C CH2 0.000 -4.442 0.148 -0.979
ZWZ HAF H H 0.000 -3.888 0.281 -1.910
ZWZ HAFA H H 0.000 -5.121 0.991 -0.836
ZWZ NAB N NH2 0.000 -5.214 -1.101 -1.041
ZWZ HNAA H H 0.000 -5.223 -1.655 -1.889
ZWZ HNAB H H 0.000 -5.744 -1.416 -0.237
ZWZ CAK C CH1 0.000 -2.571 1.327 0.184
ZWZ HAK H H 0.000 -2.021 1.378 -0.766
ZWZ OAE O OH1 0.000 -3.382 2.493 0.330
ZWZ HOAE H H 0.000 -2.818 3.279 0.327
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
ZWZ OAC n/a CAI START
ZWZ HOAC OAC . .
ZWZ CAI OAC CAH .
ZWZ HAI CAI . .
ZWZ CAJ CAI OAD .
ZWZ HAJ CAJ . .
ZWZ OAD CAJ HOAD .
ZWZ HOAD OAD . .
ZWZ CAH CAI NAG .
ZWZ HAH CAH . .
ZWZ CAA CAH HAA .
ZWZ HAAB CAA . .
ZWZ HAAA CAA . .
ZWZ HAA CAA . .
ZWZ NAG CAH CAL .
ZWZ HNAG NAG . .
ZWZ CAL NAG CAK .
ZWZ HAL CAL . .
ZWZ CAF CAL NAB .
ZWZ HAF CAF . .
ZWZ HAFA CAF . .
ZWZ NAB CAF HNAB .
ZWZ HNAA NAB . .
ZWZ HNAB NAB . .
ZWZ CAK CAL OAE .
ZWZ HAK CAK . .
ZWZ OAE CAK HOAE .
ZWZ HOAE OAE . END
ZWZ CAK CAJ . 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
ZWZ OAE CAK single 1.432 0.020
ZWZ CAK CAJ single 1.524 0.020
ZWZ CAK CAL single 1.524 0.020
ZWZ OAD CAJ single 1.432 0.020
ZWZ CAJ CAI single 1.524 0.020
ZWZ CAI OAC single 1.432 0.020
ZWZ CAH CAI single 1.524 0.020
ZWZ CAA CAH single 1.524 0.020
ZWZ NAG CAH single 1.450 0.020
ZWZ CAL NAG single 1.450 0.020
ZWZ CAF CAL single 1.524 0.020
ZWZ NAB CAF single 1.450 0.020
ZWZ HOAE OAE single 0.967 0.020
ZWZ HAK CAK single 1.099 0.020
ZWZ HAJ CAJ single 1.099 0.020
ZWZ HOAD OAD single 0.967 0.020
ZWZ HAI CAI single 1.099 0.020
ZWZ HOAC OAC single 0.967 0.020
ZWZ HAH CAH single 1.099 0.020
ZWZ HAA CAA single 1.059 0.020
ZWZ HAAA CAA single 1.059 0.020
ZWZ HAAB CAA single 1.059 0.020
ZWZ HNAG NAG single 1.010 0.020
ZWZ HAL CAL single 1.099 0.020
ZWZ HAF CAF single 1.092 0.020
ZWZ HAFA CAF single 1.092 0.020
ZWZ HNAB NAB single 1.010 0.020
ZWZ HNAA NAB single 1.010 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
ZWZ HOAC OAC CAI 109.470 3.000
ZWZ OAC CAI HAI 109.470 3.000
ZWZ OAC CAI CAJ 109.470 3.000
ZWZ OAC CAI CAH 109.470 3.000
ZWZ HAI CAI CAJ 108.340 3.000
ZWZ HAI CAI CAH 108.340 3.000
ZWZ CAJ CAI CAH 111.000 3.000
ZWZ CAI CAJ HAJ 108.340 3.000
ZWZ CAI CAJ OAD 109.470 3.000
ZWZ CAI CAJ CAK 111.000 3.000
ZWZ HAJ CAJ OAD 109.470 3.000
ZWZ HAJ CAJ CAK 108.340 3.000
ZWZ OAD CAJ CAK 109.470 3.000
ZWZ CAJ OAD HOAD 109.470 3.000
ZWZ CAI CAH HAH 108.340 3.000
ZWZ CAI CAH CAA 111.000 3.000
ZWZ CAI CAH NAG 110.000 3.000
ZWZ HAH CAH CAA 108.340 3.000
ZWZ HAH CAH NAG 108.550 3.000
ZWZ CAA CAH NAG 110.000 3.000
ZWZ CAH CAA HAAB 109.470 3.000
ZWZ CAH CAA HAAA 109.470 3.000
ZWZ CAH CAA HAA 109.470 3.000
ZWZ HAAB CAA HAAA 109.470 3.000
ZWZ HAAB CAA HAA 109.470 3.000
ZWZ HAAA CAA HAA 109.470 3.000
ZWZ CAH NAG HNAG 118.500 3.000
ZWZ CAH NAG CAL 120.000 3.000
ZWZ HNAG NAG CAL 118.500 3.000
ZWZ NAG CAL HAL 108.550 3.000
ZWZ NAG CAL CAF 110.000 3.000
ZWZ NAG CAL CAK 110.000 3.000
ZWZ HAL CAL CAF 108.340 3.000
ZWZ HAL CAL CAK 108.340 3.000
ZWZ CAF CAL CAK 111.000 3.000
ZWZ CAL CAF HAF 109.470 3.000
ZWZ CAL CAF HAFA 109.470 3.000
ZWZ CAL CAF NAB 109.470 3.000
ZWZ HAF CAF HAFA 107.900 3.000
ZWZ HAF CAF NAB 109.470 3.000
ZWZ HAFA CAF NAB 109.470 3.000
ZWZ CAF NAB HNAA 120.000 3.000
ZWZ CAF NAB HNAB 120.000 3.000
ZWZ HNAA NAB HNAB 120.000 3.000
ZWZ CAL CAK HAK 108.340 3.000
ZWZ CAL CAK OAE 109.470 3.000
ZWZ CAL CAK CAJ 111.000 3.000
ZWZ HAK CAK OAE 109.470 3.000
ZWZ HAK CAK CAJ 108.340 3.000
ZWZ OAE CAK CAJ 109.470 3.000
ZWZ CAK OAE HOAE 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
ZWZ var_1 HOAC OAC CAI CAH 179.798 20.000 1
ZWZ var_2 OAC CAI CAJ OAD -60.000 20.000 3
ZWZ var_3 CAI CAJ OAD HOAD -60.333 20.000 1
ZWZ var_4 OAC CAI CAH NAG -60.000 20.000 3
ZWZ var_5 CAI CAH CAA HAA 59.967 20.000 3
ZWZ var_6 CAI CAH NAG CAL -60.000 20.000 3
ZWZ var_7 CAH NAG CAL CAK 60.000 20.000 3
ZWZ var_8 NAG CAL CAF NAB 54.904 20.000 3
ZWZ var_9 CAL CAF NAB HNAB 56.079 20.000 1
ZWZ var_10 NAG CAL CAK OAE 180.000 20.000 3
ZWZ var_11 CAL CAK CAJ CAI 60.000 20.000 3
ZWZ var_12 CAL CAK OAE HOAE 179.782 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
ZWZ chir_01 CAK OAE CAJ CAL negativ
ZWZ chir_02 CAJ CAK OAD CAI positiv
ZWZ chir_03 CAI CAJ OAC CAH positiv
ZWZ chir_04 CAH CAI CAA NAG positiv
ZWZ chir_05 CAL CAK NAG CAF 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
ZWZ plan-1 NAG 0.020
ZWZ plan-1 CAH 0.020
ZWZ plan-1 CAL 0.020
ZWZ plan-1 HNAG 0.020
ZWZ plan-2 NAB 0.020
ZWZ plan-2 CAF 0.020
ZWZ plan-2 HNAB 0.020
ZWZ plan-2 HNAA 0.020
# ------------------------------------------------------
|
