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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
ASZ ASZ '2-(DIMETHYLAMINO)ETHANESULFONIC ACID' non-polymer 20 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASZ
#
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
ASZ OAE O OS 0.000 0.000 0.000 0.000
ASZ SAI S ST 0.000 -1.351 -0.351 0.263
ASZ OAC O OS 0.000 -1.888 -0.264 1.576
ASZ OAD O OH1 0.000 -1.427 -1.833 -0.076
ASZ HAD H H 0.000 -0.909 -2.440 0.442
ASZ CAG C CH2 0.000 -2.460 0.443 -0.933
ASZ HAG1 H H 0.000 -3.470 0.047 -0.811
ASZ HAG2 H H 0.000 -2.108 0.238 -1.946
ASZ CAF C CH2 0.000 -2.471 1.954 -0.692
ASZ HAF1 H H 0.000 -1.460 2.349 -0.812
ASZ HAF2 H H 0.000 -2.821 2.158 0.322
ASZ NAH N NT 0.000 -3.370 2.598 -1.661
ASZ CAA C CH3 0.000 -3.228 4.060 -1.619
ASZ HAA3 H H 0.000 -3.884 4.498 -2.324
ASZ HAA2 H H 0.000 -3.467 4.410 -0.648
ASZ HAA1 H H 0.000 -2.230 4.324 -1.853
ASZ CAB C CH3 0.000 -4.764 2.198 -1.431
ASZ HAB3 H H 0.000 -5.389 2.675 -2.140
ASZ HAB2 H H 0.000 -4.851 1.148 -1.534
ASZ HAB1 H H 0.000 -5.056 2.483 -0.454
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
ASZ OAE n/a SAI START
ASZ SAI OAE CAG .
ASZ OAC SAI . .
ASZ OAD SAI HAD .
ASZ HAD OAD . .
ASZ CAG SAI CAF .
ASZ HAG1 CAG . .
ASZ HAG2 CAG . .
ASZ CAF CAG NAH .
ASZ HAF1 CAF . .
ASZ HAF2 CAF . .
ASZ NAH CAF CAB .
ASZ CAA NAH HAA1 .
ASZ HAA3 CAA . .
ASZ HAA2 CAA . .
ASZ HAA1 CAA . .
ASZ CAB NAH HAB1 .
ASZ HAB3 CAB . .
ASZ HAB2 CAB . .
ASZ HAB1 CAB . 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
ASZ OAC SAI double 1.436 0.020
ASZ SAI OAE double 1.436 0.020
ASZ OAD SAI single 1.635 0.020
ASZ CAG SAI single 1.662 0.020
ASZ CAF CAG single 1.524 0.020
ASZ NAH CAF single 1.469 0.020
ASZ CAB NAH single 1.469 0.020
ASZ CAA NAH single 1.469 0.020
ASZ HAD OAD single 0.967 0.020
ASZ HAG1 CAG single 1.092 0.020
ASZ HAG2 CAG single 1.092 0.020
ASZ HAF1 CAF single 1.092 0.020
ASZ HAF2 CAF single 1.092 0.020
ASZ HAB1 CAB single 1.059 0.020
ASZ HAB2 CAB single 1.059 0.020
ASZ HAB3 CAB single 1.059 0.020
ASZ HAA1 CAA single 1.059 0.020
ASZ HAA2 CAA single 1.059 0.020
ASZ HAA3 CAA 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
ASZ OAE SAI OAC 109.500 3.000
ASZ OAE SAI OAD 109.500 3.000
ASZ OAE SAI CAG 109.500 3.000
ASZ OAC SAI OAD 109.500 3.000
ASZ OAC SAI CAG 109.500 3.000
ASZ OAD SAI CAG 109.500 3.000
ASZ SAI OAD HAD 120.000 3.000
ASZ SAI CAG HAG1 109.500 3.000
ASZ SAI CAG HAG2 109.500 3.000
ASZ SAI CAG CAF 109.500 3.000
ASZ HAG1 CAG HAG2 107.900 3.000
ASZ HAG1 CAG CAF 109.470 3.000
ASZ HAG2 CAG CAF 109.470 3.000
ASZ CAG CAF HAF1 109.470 3.000
ASZ CAG CAF HAF2 109.470 3.000
ASZ CAG CAF NAH 109.470 3.000
ASZ HAF1 CAF HAF2 107.900 3.000
ASZ HAF1 CAF NAH 109.470 3.000
ASZ HAF2 CAF NAH 109.470 3.000
ASZ CAF NAH CAA 109.470 3.000
ASZ CAF NAH CAB 109.470 3.000
ASZ CAA NAH CAB 109.470 3.000
ASZ NAH CAA HAA3 109.470 3.000
ASZ NAH CAA HAA2 109.470 3.000
ASZ NAH CAA HAA1 109.470 3.000
ASZ HAA3 CAA HAA2 109.470 3.000
ASZ HAA3 CAA HAA1 109.470 3.000
ASZ HAA2 CAA HAA1 109.470 3.000
ASZ NAH CAB HAB3 109.470 3.000
ASZ NAH CAB HAB2 109.470 3.000
ASZ NAH CAB HAB1 109.470 3.000
ASZ HAB3 CAB HAB2 109.470 3.000
ASZ HAB3 CAB HAB1 109.470 3.000
ASZ HAB2 CAB HAB1 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
ASZ var_1 OAE SAI OAD HAD 63.912 20.000 1
ASZ var_2 OAE SAI CAG CAF -68.436 20.000 1
ASZ var_3 SAI CAG CAF NAH -179.982 20.000 3
ASZ var_4 CAG CAF NAH CAB 66.088 20.000 1
ASZ var_5 CAF NAH CAA HAA1 60.014 20.000 1
ASZ var_6 CAF NAH CAB HAB1 59.965 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
ASZ chir_01 SAI OAC OAE OAD negativ
ASZ chir_02 NAH CAF CAB CAA negativ
# ------------------------------------------------------
|
