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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
ZZI ZZI '(2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPY' non-polymer 36 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZI
#
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
ZZI OAD O O 0.000 0.000 0.000 0.000
ZZI CAI C C 0.000 -1.052 0.438 0.416
ZZI CAJ C CH1 0.000 -2.200 -0.497 0.693
ZZI HAJ H H 0.000 -3.031 0.067 1.140
ZZI CAK C CH1 0.000 -2.665 -1.136 -0.618
ZZI HAK H H 0.000 -1.866 -1.777 -1.016
ZZI CAL C CH2 0.000 -3.915 -1.980 -0.359
ZZI HAL1 H H 0.000 -4.735 -1.329 -0.047
ZZI HAL2 H H 0.000 -3.707 -2.705 0.430
ZZI OAM O OH1 0.000 -4.280 -2.668 -1.557
ZZI HAM H H 0.000 -5.070 -3.201 -1.393
ZZI OAO O OH1 0.000 -2.970 -0.110 -1.566
ZZI HAO H H 0.000 -3.658 0.466 -1.206
ZZI OAN O OH1 0.000 -1.777 -1.519 1.597
ZZI HAN H H 0.000 -1.045 -2.014 1.203
ZZI NAH N N 0.000 -1.192 1.761 0.633
ZZI CAG C CH2 0.000 -2.412 2.276 1.260
ZZI HAG1 H H 0.000 -2.158 3.109 1.918
ZZI HAG2 H H 0.000 -2.882 1.482 1.845
ZZI CAF C CH2 0.000 -3.380 2.755 0.177
ZZI HAF1 H H 0.000 -3.712 1.900 -0.416
ZZI HAF2 H H 0.000 -2.873 3.472 -0.471
ZZI CAE C CH3 0.000 -4.589 3.423 0.833
ZZI HAE3 H H 0.000 -4.262 4.199 1.477
ZZI HAE2 H H 0.000 -5.220 3.832 0.086
ZZI HAE1 H H 0.000 -5.132 2.707 1.396
ZZI CAC C CH2 0.000 -0.125 2.685 0.241
ZZI HAC1 H H 0.000 -0.560 3.652 -0.018
ZZI HAC2 H H 0.000 0.405 2.282 -0.625
ZZI CAB C CH2 0.000 0.853 2.858 1.404
ZZI HAB1 H H 0.000 1.285 1.889 1.663
ZZI HAB2 H H 0.000 0.321 3.261 2.269
ZZI CAA C CH3 0.000 1.968 3.823 0.994
ZZI HAA3 H H 0.000 2.486 3.433 0.155
ZZI HAA2 H H 0.000 1.550 4.764 0.742
ZZI HAA1 H H 0.000 2.647 3.945 1.799
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
ZZI OAD n/a CAI START
ZZI CAI OAD NAH .
ZZI CAJ CAI OAN .
ZZI HAJ CAJ . .
ZZI CAK CAJ OAO .
ZZI HAK CAK . .
ZZI CAL CAK OAM .
ZZI HAL1 CAL . .
ZZI HAL2 CAL . .
ZZI OAM CAL HAM .
ZZI HAM OAM . .
ZZI OAO CAK HAO .
ZZI HAO OAO . .
ZZI OAN CAJ HAN .
ZZI HAN OAN . .
ZZI NAH CAI CAC .
ZZI CAG NAH CAF .
ZZI HAG1 CAG . .
ZZI HAG2 CAG . .
ZZI CAF CAG CAE .
ZZI HAF1 CAF . .
ZZI HAF2 CAF . .
ZZI CAE CAF HAE1 .
ZZI HAE3 CAE . .
ZZI HAE2 CAE . .
ZZI HAE1 CAE . .
ZZI CAC NAH CAB .
ZZI HAC1 CAC . .
ZZI HAC2 CAC . .
ZZI CAB CAC CAA .
ZZI HAB1 CAB . .
ZZI HAB2 CAB . .
ZZI CAA CAB HAA1 .
ZZI HAA3 CAA . .
ZZI HAA2 CAA . .
ZZI HAA1 CAA . END
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
ZZI CAA CAB single 1.513 0.020
ZZI CAB CAC single 1.524 0.020
ZZI CAC NAH single 1.455 0.020
ZZI CAG NAH single 1.455 0.020
ZZI NAH CAI single 1.330 0.020
ZZI CAF CAG single 1.524 0.020
ZZI CAE CAF single 1.513 0.020
ZZI CAI OAD double 1.220 0.020
ZZI CAJ CAI single 1.500 0.020
ZZI OAN CAJ single 1.432 0.020
ZZI CAK CAJ single 1.524 0.020
ZZI OAO CAK single 1.432 0.020
ZZI CAL CAK single 1.524 0.020
ZZI OAM CAL single 1.432 0.020
ZZI HAA1 CAA single 1.059 0.020
ZZI HAA2 CAA single 1.059 0.020
ZZI HAA3 CAA single 1.059 0.020
ZZI HAB1 CAB single 1.092 0.020
ZZI HAB2 CAB single 1.092 0.020
ZZI HAC1 CAC single 1.092 0.020
ZZI HAC2 CAC single 1.092 0.020
ZZI HAG1 CAG single 1.092 0.020
ZZI HAG2 CAG single 1.092 0.020
ZZI HAF1 CAF single 1.092 0.020
ZZI HAF2 CAF single 1.092 0.020
ZZI HAE1 CAE single 1.059 0.020
ZZI HAE2 CAE single 1.059 0.020
ZZI HAE3 CAE single 1.059 0.020
ZZI HAJ CAJ single 1.099 0.020
ZZI HAN OAN single 0.967 0.020
ZZI HAK CAK single 1.099 0.020
ZZI HAO OAO single 0.967 0.020
ZZI HAL1 CAL single 1.092 0.020
ZZI HAL2 CAL single 1.092 0.020
ZZI HAM OAM 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
ZZI OAD CAI CAJ 120.500 3.000
ZZI OAD CAI NAH 123.000 3.000
ZZI CAJ CAI NAH 116.500 3.000
ZZI CAI CAJ HAJ 108.810 3.000
ZZI CAI CAJ CAK 109.470 3.000
ZZI CAI CAJ OAN 109.470 3.000
ZZI HAJ CAJ CAK 108.340 3.000
ZZI HAJ CAJ OAN 109.470 3.000
ZZI CAK CAJ OAN 109.470 3.000
ZZI CAJ CAK HAK 108.340 3.000
ZZI CAJ CAK CAL 111.000 3.000
ZZI CAJ CAK OAO 109.470 3.000
ZZI HAK CAK CAL 108.340 3.000
ZZI HAK CAK OAO 109.470 3.000
ZZI CAL CAK OAO 109.470 3.000
ZZI CAK CAL HAL1 109.470 3.000
ZZI CAK CAL HAL2 109.470 3.000
ZZI CAK CAL OAM 109.470 3.000
ZZI HAL1 CAL HAL2 107.900 3.000
ZZI HAL1 CAL OAM 109.470 3.000
ZZI HAL2 CAL OAM 109.470 3.000
ZZI CAL OAM HAM 109.470 3.000
ZZI CAK OAO HAO 109.470 3.000
ZZI CAJ OAN HAN 109.470 3.000
ZZI CAI NAH CAG 127.000 3.000
ZZI CAI NAH CAC 127.000 3.000
ZZI CAG NAH CAC 120.000 3.000
ZZI NAH CAG HAG1 109.470 3.000
ZZI NAH CAG HAG2 109.470 3.000
ZZI NAH CAG CAF 105.000 3.000
ZZI HAG1 CAG HAG2 107.900 3.000
ZZI HAG1 CAG CAF 109.470 3.000
ZZI HAG2 CAG CAF 109.470 3.000
ZZI CAG CAF HAF1 109.470 3.000
ZZI CAG CAF HAF2 109.470 3.000
ZZI CAG CAF CAE 111.000 3.000
ZZI HAF1 CAF HAF2 107.900 3.000
ZZI HAF1 CAF CAE 109.470 3.000
ZZI HAF2 CAF CAE 109.470 3.000
ZZI CAF CAE HAE3 109.470 3.000
ZZI CAF CAE HAE2 109.470 3.000
ZZI CAF CAE HAE1 109.470 3.000
ZZI HAE3 CAE HAE2 109.470 3.000
ZZI HAE3 CAE HAE1 109.470 3.000
ZZI HAE2 CAE HAE1 109.470 3.000
ZZI NAH CAC HAC1 109.470 3.000
ZZI NAH CAC HAC2 109.470 3.000
ZZI NAH CAC CAB 105.000 3.000
ZZI HAC1 CAC HAC2 107.900 3.000
ZZI HAC1 CAC CAB 109.470 3.000
ZZI HAC2 CAC CAB 109.470 3.000
ZZI CAC CAB HAB1 109.470 3.000
ZZI CAC CAB HAB2 109.470 3.000
ZZI CAC CAB CAA 111.000 3.000
ZZI HAB1 CAB HAB2 107.900 3.000
ZZI HAB1 CAB CAA 109.470 3.000
ZZI HAB2 CAB CAA 109.470 3.000
ZZI CAB CAA HAA3 109.470 3.000
ZZI CAB CAA HAA2 109.470 3.000
ZZI CAB CAA HAA1 109.470 3.000
ZZI HAA3 CAA HAA2 109.470 3.000
ZZI HAA3 CAA HAA1 109.470 3.000
ZZI HAA2 CAA HAA1 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
ZZI var_1 OAD CAI CAJ OAN 55.217 20.000 3
ZZI var_2 CAI CAJ CAK OAO -54.563 20.000 3
ZZI var_3 CAJ CAK CAL OAM -175.027 20.000 3
ZZI var_4 CAK CAL OAM HAM 179.982 20.000 1
ZZI var_5 CAJ CAK OAO HAO -58.701 20.000 1
ZZI var_6 CAI CAJ OAN HAN -59.934 20.000 1
ZZI CONST_1 OAD CAI NAH CAC 0.000 0.000 0
ZZI var_7 CAI NAH CAG CAF -96.511 20.000 1
ZZI var_8 NAH CAG CAF CAE -174.181 20.000 3
ZZI var_9 CAG CAF CAE HAE1 -64.945 20.000 3
ZZI var_10 CAI NAH CAC CAB -89.993 20.000 1
ZZI var_11 NAH CAC CAB CAA 179.969 20.000 3
ZZI var_12 CAC CAB CAA HAA1 179.958 20.000 3
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
ZZI chir_01 CAJ CAI OAN CAK positiv
ZZI chir_02 CAK CAJ OAO CAL 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
ZZI plan-1 NAH 0.020
ZZI plan-1 CAC 0.020
ZZI plan-1 CAG 0.020
ZZI plan-1 CAI 0.020
ZZI plan-2 CAI 0.020
ZZI plan-2 NAH 0.020
ZZI plan-2 OAD 0.020
ZZI plan-2 CAJ 0.020
# ------------------------------------------------------
|
