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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
DAA DAA '8-AMINO-7-CARBOXYAMINO-NONANOIC ACID' non-polymer 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAA
#
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
DAA F3 F F 0.000 0.000 0.000 0.000
DAA AL AL AL -1.000 -0.370 -1.451 -0.822
DAA F1 F F 0.000 0.108 -2.786 0.134
DAA F2 F F 0.000 0.465 -1.492 -2.314
DAA O11 O O2 0.000 -2.103 -1.533 -1.118
DAA CN1 C C 0.000 -2.706 -0.580 -1.852
DAA O12 O O 0.000 -2.054 0.335 -2.312
DAA N1 N NH1 0.000 -4.033 -0.643 -2.079
DAA HN1 H H 0.000 -4.575 -1.404 -1.697
DAA CZ C CH1 0.000 -4.689 0.393 -2.880
DAA HCZ H H 0.000 -4.151 1.344 -2.760
DAA CH C CH1 0.000 -4.677 -0.016 -4.354
DAA HCH H H 0.000 -5.215 -0.967 -4.474
DAA N2 N NH2 0.000 -5.335 1.023 -5.156
DAA HN22 H H 0.000 -6.157 0.800 -5.706
DAA HN21 H H 0.000 -4.972 1.968 -5.165
DAA CS C CH3 0.000 -3.232 -0.186 -4.824
DAA HCS3 H H 0.000 -2.712 0.730 -4.707
DAA HCS2 H H 0.000 -2.758 -0.936 -4.246
DAA HCS1 H H 0.000 -3.222 -0.469 -5.845
DAA CE C CH2 0.000 -6.134 0.563 -2.409
DAA HCE1 H H 0.000 -6.669 -0.382 -2.531
DAA HCE2 H H 0.000 -6.622 1.336 -3.006
DAA CD C CH2 0.000 -6.146 0.971 -0.935
DAA HCD1 H H 0.000 -5.609 1.915 -0.815
DAA HCD2 H H 0.000 -5.656 0.198 -0.340
DAA CG C CH2 0.000 -7.592 1.141 -0.464
DAA HCG1 H H 0.000 -8.127 0.197 -0.585
DAA HCG2 H H 0.000 -8.080 1.914 -1.061
DAA CB C CH2 0.000 -7.604 1.550 1.009
DAA HCB1 H H 0.000 -7.067 2.494 1.129
DAA HCB2 H H 0.000 -7.115 0.777 1.605
DAA CA C CH2 0.000 -9.050 1.721 1.480
DAA HCA1 H H 0.000 -9.585 0.776 1.358
DAA HCA2 H H 0.000 -9.538 2.493 0.882
DAA C C C 0.000 -9.062 2.124 2.932
DAA OI1 O OC -0.500 -7.984 2.267 3.550
DAA OI2 O OC -0.500 -10.149 2.316 3.519
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
DAA F3 n/a AL START
DAA AL F3 O11 .
DAA F1 AL . .
DAA F2 AL . .
DAA O11 AL CN1 .
DAA CN1 O11 N1 .
DAA O12 CN1 . .
DAA N1 CN1 CZ .
DAA HN1 N1 . .
DAA CZ N1 CE .
DAA HCZ CZ . .
DAA CH CZ CS .
DAA HCH CH . .
DAA N2 CH HN21 .
DAA HN22 N2 . .
DAA HN21 N2 . .
DAA CS CH HCS1 .
DAA HCS3 CS . .
DAA HCS2 CS . .
DAA HCS1 CS . .
DAA CE CZ CD .
DAA HCE1 CE . .
DAA HCE2 CE . .
DAA CD CE CG .
DAA HCD1 CD . .
DAA HCD2 CD . .
DAA CG CD CB .
DAA HCG1 CG . .
DAA HCG2 CG . .
DAA CB CG CA .
DAA HCB1 CB . .
DAA HCB2 CB . .
DAA CA CB C .
DAA HCA1 CA . .
DAA HCA2 CA . .
DAA C CA OI2 .
DAA OI1 C . .
DAA OI2 C . 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
DAA C CA single 1.510 0.020
DAA CA CB single 1.524 0.020
DAA HCA1 CA single 1.092 0.020
DAA HCA2 CA single 1.092 0.020
DAA OI1 C deloc 1.250 0.020
DAA OI2 C deloc 1.250 0.020
DAA CB CG single 1.524 0.020
DAA HCB1 CB single 1.092 0.020
DAA HCB2 CB single 1.092 0.020
DAA CG CD single 1.524 0.020
DAA HCG1 CG single 1.092 0.020
DAA HCG2 CG single 1.092 0.020
DAA CD CE single 1.524 0.020
DAA HCD1 CD single 1.092 0.020
DAA HCD2 CD single 1.092 0.020
DAA CE CZ single 1.524 0.020
DAA HCE1 CE single 1.092 0.020
DAA HCE2 CE single 1.092 0.020
DAA CH CZ single 1.524 0.020
DAA CZ N1 single 1.450 0.020
DAA HCZ CZ single 1.099 0.020
DAA CS CH single 1.524 0.020
DAA N2 CH single 1.450 0.020
DAA HCH CH single 1.099 0.020
DAA HCS1 CS single 1.059 0.020
DAA HCS2 CS single 1.059 0.020
DAA HCS3 CS single 1.059 0.020
DAA N1 CN1 single 1.330 0.020
DAA HN1 N1 single 1.010 0.020
DAA CN1 O11 single 1.454 0.020
DAA O12 CN1 double 1.220 0.020
DAA O11 AL single 2.535 0.020
DAA HN21 N2 single 1.010 0.020
DAA HN22 N2 single 1.010 0.020
DAA F1 AL single 2.550 0.020
DAA F2 AL single 2.550 0.020
DAA AL F3 single 2.550 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
DAA F3 AL F1 109.465 3.000
DAA F3 AL F2 109.548 3.000
DAA F3 AL O11 109.490 3.000
DAA F1 AL F2 109.456 3.000
DAA F1 AL O11 109.426 3.000
DAA F2 AL O11 109.443 3.000
DAA AL O11 CN1 120.000 3.000
DAA O11 CN1 O12 119.000 3.000
DAA O11 CN1 N1 118.000 3.000
DAA O12 CN1 N1 123.000 3.000
DAA CN1 N1 HN1 120.000 3.000
DAA CN1 N1 CZ 121.500 3.000
DAA HN1 N1 CZ 118.500 3.000
DAA N1 CZ HCZ 108.550 3.000
DAA N1 CZ CH 110.000 3.000
DAA N1 CZ CE 110.000 3.000
DAA HCZ CZ CH 108.340 3.000
DAA HCZ CZ CE 108.340 3.000
DAA CH CZ CE 111.000 3.000
DAA CZ CH HCH 108.340 3.000
DAA CZ CH N2 109.470 3.000
DAA CZ CH CS 111.000 3.000
DAA HCH CH N2 109.470 3.000
DAA HCH CH CS 108.340 3.000
DAA N2 CH CS 109.470 3.000
DAA CH N2 HN22 120.000 3.000
DAA CH N2 HN21 120.000 3.000
DAA HN22 N2 HN21 120.000 3.000
DAA CH CS HCS3 109.470 3.000
DAA CH CS HCS2 109.470 3.000
DAA CH CS HCS1 109.470 3.000
DAA HCS3 CS HCS2 109.470 3.000
DAA HCS3 CS HCS1 109.470 3.000
DAA HCS2 CS HCS1 109.470 3.000
DAA CZ CE HCE1 109.470 3.000
DAA CZ CE HCE2 109.470 3.000
DAA CZ CE CD 111.000 3.000
DAA HCE1 CE HCE2 107.900 3.000
DAA HCE1 CE CD 109.470 3.000
DAA HCE2 CE CD 109.470 3.000
DAA CE CD HCD1 109.470 3.000
DAA CE CD HCD2 109.470 3.000
DAA CE CD CG 111.000 3.000
DAA HCD1 CD HCD2 107.900 3.000
DAA HCD1 CD CG 109.470 3.000
DAA HCD2 CD CG 109.470 3.000
DAA CD CG HCG1 109.470 3.000
DAA CD CG HCG2 109.470 3.000
DAA CD CG CB 111.000 3.000
DAA HCG1 CG HCG2 107.900 3.000
DAA HCG1 CG CB 109.470 3.000
DAA HCG2 CG CB 109.470 3.000
DAA CG CB HCB1 109.470 3.000
DAA CG CB HCB2 109.470 3.000
DAA CG CB CA 111.000 3.000
DAA HCB1 CB HCB2 107.900 3.000
DAA HCB1 CB CA 109.470 3.000
DAA HCB2 CB CA 109.470 3.000
DAA CB CA HCA1 109.470 3.000
DAA CB CA HCA2 109.470 3.000
DAA CB CA C 109.470 3.000
DAA HCA1 CA HCA2 107.900 3.000
DAA HCA1 CA C 109.470 3.000
DAA HCA2 CA C 109.470 3.000
DAA CA C OI1 118.500 3.000
DAA CA C OI2 118.500 3.000
DAA OI1 C OI2 123.000 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
DAA var_1 F3 AL O11 CN1 59.958 20.000 1
DAA var_2 AL O11 CN1 N1 179.983 20.000 1
DAA CONST_1 O11 CN1 N1 CZ 180.000 0.000 0
DAA var_3 CN1 N1 CZ CE -149.943 20.000 3
DAA var_4 N1 CZ CH CS -59.903 20.000 3
DAA var_5 CZ CH N2 HN21 60.022 20.000 1
DAA var_6 CZ CH CS HCS1 -179.995 20.000 3
DAA var_7 N1 CZ CE CD 59.891 20.000 3
DAA var_8 CZ CE CD CG 179.992 20.000 3
DAA var_9 CE CD CG CB -179.985 20.000 3
DAA var_10 CD CG CB CA 179.985 20.000 3
DAA var_11 CG CB CA C -179.994 20.000 3
DAA var_12 CB CA C OI2 179.999 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
DAA chir_01 CZ CE CH N1 positiv
DAA chir_02 CH CZ CS N2 positiv
DAA chir_03 AL F3 F1 F2 both
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
DAA plan-1 C 0.020
DAA plan-1 CA 0.020
DAA plan-1 OI1 0.020
DAA plan-1 OI2 0.020
DAA plan-2 N1 0.020
DAA plan-2 CZ 0.020
DAA plan-2 CN1 0.020
DAA plan-2 HN1 0.020
DAA plan-3 CN1 0.020
DAA plan-3 N1 0.020
DAA plan-3 O11 0.020
DAA plan-3 O12 0.020
DAA plan-3 HN1 0.020
DAA plan-4 N2 0.020
DAA plan-4 CH 0.020
DAA plan-4 HN21 0.020
DAA plan-4 HN22 0.020
# ------------------------------------------------------
|
