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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
226 226 'naphthalene-1,2,4,5,7-pentol ' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_226
#
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
226 OAD O OH1 0.000 0.000 0.000 0.000
226 HOAD H H 0.000 0.448 0.051 0.856
226 CAJ C CR6 0.000 -1.245 -0.528 0.169
226 CAM C CR6 0.000 -2.380 0.273 0.042
226 OAB O OH1 0.000 -2.214 1.597 -0.256
226 HOAB H H 0.000 -2.116 2.103 0.562
226 CAG C CR16 0.000 -1.376 -1.880 0.472
226 HAG H H 0.000 -0.494 -2.501 0.571
226 CAL C CR6 0.000 -2.644 -2.436 0.649
226 OAA O OH1 0.000 -2.691 -3.769 0.945
226 HOAA H H 0.000 -3.302 -3.915 1.680
226 CAO C CR66 0.000 -3.797 -1.645 0.525
226 CAN C CR66 0.000 -3.664 -0.270 0.217
226 CAK C CR6 0.000 -5.081 -2.188 0.700
226 OAE O OH1 0.000 -5.289 -3.504 0.999
226 HOAE H H 0.000 -5.957 -3.576 1.696
226 CAF C CR16 0.000 -6.216 -1.387 0.573
226 HAF H H 0.000 -7.200 -1.818 0.710
226 CAI C CR6 0.000 -6.085 -0.035 0.270
226 OAC O OH1 0.000 -7.193 0.745 0.146
226 HOAC H H 0.000 -7.934 0.326 0.604
226 CAH C CR16 0.000 -4.817 0.521 0.093
226 HAH H H 0.000 -4.722 1.573 -0.144
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
226 OAD n/a CAJ START
226 HOAD OAD . .
226 CAJ OAD CAG .
226 CAM CAJ OAB .
226 OAB CAM HOAB .
226 HOAB OAB . .
226 CAG CAJ CAL .
226 HAG CAG . .
226 CAL CAG CAO .
226 OAA CAL HOAA .
226 HOAA OAA . .
226 CAO CAL CAK .
226 CAN CAO . .
226 CAK CAO CAF .
226 OAE CAK HOAE .
226 HOAE OAE . .
226 CAF CAK CAI .
226 HAF CAF . .
226 CAI CAF CAH .
226 OAC CAI HOAC .
226 HOAC OAC . .
226 CAH CAI HAH .
226 HAH CAH . END
226 CAM CAN . ADD
226 CAN CAH . 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
226 OAB CAM single 1.362 0.020
226 CAJ OAD single 1.362 0.020
226 CAM CAJ double 1.487 0.020
226 CAM CAN single 1.490 0.020
226 CAG CAJ single 1.390 0.020
226 CAN CAH double 1.390 0.020
226 CAH CAI single 1.390 0.020
226 CAN CAO single 1.490 0.020
226 OAC CAI single 1.362 0.020
226 CAI CAF double 1.390 0.020
226 CAL CAG double 1.390 0.020
226 CAO CAL single 1.490 0.020
226 CAK CAO double 1.490 0.020
226 OAA CAL single 1.362 0.020
226 CAF CAK single 1.390 0.020
226 OAE CAK single 1.362 0.020
226 HOAB OAB single 0.967 0.020
226 HAH CAH single 1.083 0.020
226 HOAC OAC single 0.967 0.020
226 HAF CAF single 1.083 0.020
226 HOAE OAE single 0.967 0.020
226 HOAA OAA single 0.967 0.020
226 HAG CAG single 1.083 0.020
226 HOAD OAD 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
226 HOAD OAD CAJ 109.470 3.000
226 OAD CAJ CAM 120.000 3.000
226 OAD CAJ CAG 120.000 3.000
226 CAM CAJ CAG 120.000 3.000
226 CAJ CAM OAB 120.000 3.000
226 CAJ CAM CAN 120.000 3.000
226 OAB CAM CAN 120.000 3.000
226 CAM OAB HOAB 109.470 3.000
226 CAJ CAG HAG 120.000 3.000
226 CAJ CAG CAL 120.000 3.000
226 HAG CAG CAL 120.000 3.000
226 CAG CAL OAA 120.000 3.000
226 CAG CAL CAO 120.000 3.000
226 OAA CAL CAO 120.000 3.000
226 CAL OAA HOAA 109.470 3.000
226 CAL CAO CAN 120.000 3.000
226 CAL CAO CAK 120.000 3.000
226 CAN CAO CAK 120.000 3.000
226 CAO CAN CAM 120.000 3.000
226 CAO CAN CAH 120.000 3.000
226 CAM CAN CAH 120.000 3.000
226 CAO CAK OAE 120.000 3.000
226 CAO CAK CAF 120.000 3.000
226 OAE CAK CAF 120.000 3.000
226 CAK OAE HOAE 109.470 3.000
226 CAK CAF HAF 120.000 3.000
226 CAK CAF CAI 120.000 3.000
226 HAF CAF CAI 120.000 3.000
226 CAF CAI OAC 120.000 3.000
226 CAF CAI CAH 120.000 3.000
226 OAC CAI CAH 120.000 3.000
226 CAI OAC HOAC 109.470 3.000
226 CAI CAH HAH 120.000 3.000
226 CAI CAH CAN 120.000 3.000
226 HAH CAH CAN 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
226 var_1 HOAD OAD CAJ CAG -71.448 20.000 1
226 CONST_1 OAD CAJ CAM OAB 0.000 0.000 0
226 CONST_2 CAJ CAM CAN CAO 0.000 0.000 0
226 var_2 CAJ CAM OAB HOAB -88.690 20.000 1
226 CONST_3 OAD CAJ CAG CAL 180.000 0.000 0
226 CONST_4 CAJ CAG CAL CAO 0.000 0.000 0
226 var_3 CAG CAL OAA HOAA 133.574 20.000 1
226 CONST_5 CAG CAL CAO CAK 180.000 0.000 0
226 CONST_6 CAL CAO CAN CAM 0.000 0.000 0
226 CONST_7 CAO CAN CAH CAI 0.000 0.000 0
226 CONST_8 CAL CAO CAK CAF 180.000 0.000 0
226 var_4 CAO CAK OAE HOAE 135.779 20.000 1
226 CONST_9 CAO CAK CAF CAI 0.000 0.000 0
226 CONST_10 CAK CAF CAI CAH 0.000 0.000 0
226 var_5 CAF CAI OAC HOAC 20.888 20.000 1
226 CONST_11 CAF CAI CAH CAN 0.000 0.000 0
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
226 plan-1 CAM 0.020
226 plan-1 OAB 0.020
226 plan-1 CAN 0.020
226 plan-1 CAJ 0.020
226 plan-1 CAL 0.020
226 plan-1 CAG 0.020
226 plan-1 CAH 0.020
226 plan-1 CAO 0.020
226 plan-1 CAI 0.020
226 plan-1 CAF 0.020
226 plan-1 CAK 0.020
226 plan-1 HAH 0.020
226 plan-1 OAC 0.020
226 plan-1 HAF 0.020
226 plan-1 OAE 0.020
226 plan-1 OAA 0.020
226 plan-1 HAG 0.020
226 plan-1 OAD 0.020
# ------------------------------------------------------
|
