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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
AGG AGG 'TIROFIBAN ' non-polymer 65 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGG
#
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
AGG OXT O OC -0.500 0.000 0.000 0.000
AGG C C C 0.000 -0.923 -0.802 0.265
AGG O O OC -0.500 -0.669 -2.015 0.431
AGG CA C CH1 0.000 -2.341 -0.305 0.386
AGG HA H H 0.000 -2.890 -0.934 1.100
AGG N N NH1 0.000 -2.334 1.079 0.862
AGG H H H 0.000 -1.869 1.796 0.322
AGG S1 S ST 0.000 -3.088 1.472 2.282
AGG O1 O OS 0.000 -4.416 1.010 2.072
AGG O2 O OS 0.000 -2.782 2.851 2.432
AGG C4 C CH2 0.000 -2.215 0.457 3.507
AGG H41 H H 0.000 -1.155 0.722 3.508
AGG H42 H H 0.000 -2.325 -0.598 3.249
AGG C3 C CH2 0.000 -2.806 0.710 4.894
AGG H31 H H 0.000 -3.866 0.446 4.890
AGG H32 H H 0.000 -2.696 1.767 5.148
AGG C2 C CH2 0.000 -2.069 -0.144 5.927
AGG H21 H H 0.000 -1.010 0.120 5.927
AGG H22 H H 0.000 -2.180 -1.200 5.670
AGG C1 C CH3 0.000 -2.660 0.110 7.315
AGG H13 H H 0.000 -2.553 1.134 7.567
AGG H12 H H 0.000 -3.690 -0.145 7.317
AGG H11 H H 0.000 -2.152 -0.482 8.033
AGG CB C CH2 0.000 -3.023 -0.372 -0.982
AGG HB1 H H 0.000 -3.027 -1.405 -1.336
AGG HB2 H H 0.000 -2.476 0.253 -1.692
AGG CG C CR6 0.000 -4.441 0.125 -0.861
AGG CD2 C CR16 0.000 -5.460 -0.763 -0.573
AGG HD2 H H 0.000 -5.240 -1.814 -0.438
AGG CE2 C CR16 0.000 -6.760 -0.309 -0.456
AGG HE2 H H 0.000 -7.557 -1.003 -0.221
AGG CZ C CR6 0.000 -7.042 1.036 -0.640
AGG CE1 C CR16 0.000 -6.018 1.924 -0.934
AGG HE1 H H 0.000 -6.237 2.975 -1.077
AGG CD1 C CR16 0.000 -4.720 1.466 -1.045
AGG HD1 H H 0.000 -3.920 2.159 -1.275
AGG OH O O2 0.000 -8.321 1.484 -0.530
AGG C11 C CH2 0.000 -9.132 0.348 -0.225
AGG H111 H H 0.000 -8.795 -0.098 0.714
AGG H112 H H 0.000 -9.044 -0.388 -1.027
AGG C12 C CH2 0.000 -10.591 0.785 -0.089
AGG H121 H H 0.000 -10.926 1.231 -1.028
AGG H122 H H 0.000 -10.677 1.521 0.713
AGG C13 C CH2 0.000 -11.460 -0.431 0.239
AGG H131 H H 0.000 -11.123 -0.876 1.177
AGG H132 H H 0.000 -11.371 -1.167 -0.563
AGG C14 C CH2 0.000 -12.919 0.006 0.374
AGG H141 H H 0.000 -13.253 0.451 -0.566
AGG H142 H H 0.000 -13.005 0.742 1.175
AGG C15 C CH1 0.000 -13.787 -1.209 0.701
AGG H15 H H 0.000 -13.448 -1.662 1.643
AGG C19 C CH2 0.000 -13.679 -2.236 -0.429
AGG H191 H H 0.000 -12.656 -2.612 -0.484
AGG H192 H H 0.000 -13.944 -1.764 -1.378
AGG C18 C CH2 0.000 -14.637 -3.397 -0.151
AGG H181 H H 0.000 -14.382 -3.852 0.809
AGG H182 H H 0.000 -14.540 -4.142 -0.943
AGG N18 N NH1 0.000 -16.016 -2.902 -0.108
AGG H18 H H 0.000 -16.755 -3.132 -0.757
AGG C17 C CH2 0.000 -16.125 -2.011 1.051
AGG H171 H H 0.000 -15.795 -2.542 1.946
AGG H172 H H 0.000 -17.166 -1.704 1.174
AGG C16 C CH2 0.000 -15.250 -0.775 0.838
AGG H162 H H 0.000 -15.353 -0.103 1.692
AGG H161 H H 0.000 -15.564 -0.258 -0.071
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
AGG OXT n/a C START
AGG C OXT CA .
AGG O C . .
AGG CA C CB .
AGG HA CA . .
AGG N CA S1 .
AGG H N . .
AGG S1 N C4 .
AGG O1 S1 . .
AGG O2 S1 . .
AGG C4 S1 C3 .
AGG H41 C4 . .
AGG H42 C4 . .
AGG C3 C4 C2 .
AGG H31 C3 . .
AGG H32 C3 . .
AGG C2 C3 C1 .
AGG H21 C2 . .
AGG H22 C2 . .
AGG C1 C2 H11 .
AGG H13 C1 . .
AGG H12 C1 . .
AGG H11 C1 . .
AGG CB CA CG .
AGG HB1 CB . .
AGG HB2 CB . .
AGG CG CB CD2 .
AGG CD2 CG CE2 .
AGG HD2 CD2 . .
AGG CE2 CD2 CZ .
AGG HE2 CE2 . .
AGG CZ CE2 OH .
AGG CE1 CZ CD1 .
AGG HE1 CE1 . .
AGG CD1 CE1 HD1 .
AGG HD1 CD1 . .
AGG OH CZ C11 .
AGG C11 OH C12 .
AGG H111 C11 . .
AGG H112 C11 . .
AGG C12 C11 C13 .
AGG H121 C12 . .
AGG H122 C12 . .
AGG C13 C12 C14 .
AGG H131 C13 . .
AGG H132 C13 . .
AGG C14 C13 C15 .
AGG H141 C14 . .
AGG H142 C14 . .
AGG C15 C14 C19 .
AGG H15 C15 . .
AGG C19 C15 C18 .
AGG H191 C19 . .
AGG H192 C19 . .
AGG C18 C19 N18 .
AGG H181 C18 . .
AGG H182 C18 . .
AGG N18 C18 C17 .
AGG H18 N18 . .
AGG C17 N18 C16 .
AGG H171 C17 . .
AGG H172 C17 . .
AGG C16 C17 H161 .
AGG H162 C16 . .
AGG H161 C16 . END
AGG CG CD1 . ADD
AGG C15 C16 . 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
AGG C1 C2 single 1.513 0.020
AGG H11 C1 single 1.059 0.020
AGG H12 C1 single 1.059 0.020
AGG H13 C1 single 1.059 0.020
AGG C2 C3 single 1.524 0.020
AGG H21 C2 single 1.092 0.020
AGG H22 C2 single 1.092 0.020
AGG C3 C4 single 1.524 0.020
AGG H31 C3 single 1.092 0.020
AGG H32 C3 single 1.092 0.020
AGG C4 S1 single 1.662 0.020
AGG H41 C4 single 1.092 0.020
AGG H42 C4 single 1.092 0.020
AGG O1 S1 double 1.436 0.020
AGG O2 S1 double 1.436 0.020
AGG S1 N single 1.600 0.020
AGG N CA single 1.450 0.020
AGG H N single 1.010 0.020
AGG CB CA single 1.524 0.020
AGG CA C single 1.500 0.020
AGG HA CA single 1.099 0.020
AGG CG CB single 1.511 0.020
AGG HB1 CB single 1.092 0.020
AGG HB2 CB single 1.092 0.020
AGG CG CD1 double 1.390 0.020
AGG CD2 CG single 1.390 0.020
AGG CD1 CE1 single 1.390 0.020
AGG HD1 CD1 single 1.083 0.020
AGG CE1 CZ double 1.390 0.020
AGG HE1 CE1 single 1.083 0.020
AGG OH CZ single 1.370 0.020
AGG CZ CE2 single 1.390 0.020
AGG C11 OH single 1.426 0.020
AGG CE2 CD2 double 1.390 0.020
AGG HE2 CE2 single 1.083 0.020
AGG HD2 CD2 single 1.083 0.020
AGG O C deloc 1.250 0.020
AGG C OXT deloc 1.250 0.020
AGG C12 C11 single 1.524 0.020
AGG H111 C11 single 1.092 0.020
AGG H112 C11 single 1.092 0.020
AGG C13 C12 single 1.524 0.020
AGG H121 C12 single 1.092 0.020
AGG H122 C12 single 1.092 0.020
AGG C14 C13 single 1.524 0.020
AGG H131 C13 single 1.092 0.020
AGG H132 C13 single 1.092 0.020
AGG C15 C14 single 1.524 0.020
AGG H141 C14 single 1.092 0.020
AGG H142 C14 single 1.092 0.020
AGG C15 C16 single 1.524 0.020
AGG C19 C15 single 1.524 0.020
AGG H15 C15 single 1.099 0.020
AGG C16 C17 single 1.524 0.020
AGG H161 C16 single 1.092 0.020
AGG H162 C16 single 1.092 0.020
AGG C17 N18 single 1.450 0.020
AGG H171 C17 single 1.092 0.020
AGG H172 C17 single 1.092 0.020
AGG N18 C18 single 1.450 0.020
AGG H18 N18 single 1.010 0.020
AGG C18 C19 single 1.524 0.020
AGG H181 C18 single 1.092 0.020
AGG H182 C18 single 1.092 0.020
AGG H191 C19 single 1.092 0.020
AGG H192 C19 single 1.092 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
AGG OXT C O 123.000 3.000
AGG OXT C CA 118.500 3.000
AGG O C CA 118.500 3.000
AGG C CA HA 108.810 3.000
AGG C CA N 111.600 3.000
AGG C CA CB 109.470 3.000
AGG HA CA N 108.550 3.000
AGG HA CA CB 108.340 3.000
AGG N CA CB 110.000 3.000
AGG CA N H 118.500 3.000
AGG CA N S1 120.000 3.000
AGG H N S1 120.000 3.000
AGG N S1 O1 109.500 3.000
AGG N S1 O2 109.500 3.000
AGG N S1 C4 109.500 3.000
AGG O1 S1 O2 109.500 3.000
AGG O1 S1 C4 109.500 3.000
AGG O2 S1 C4 109.500 3.000
AGG S1 C4 H41 109.500 3.000
AGG S1 C4 H42 109.500 3.000
AGG S1 C4 C3 109.500 3.000
AGG H41 C4 H42 107.900 3.000
AGG H41 C4 C3 109.470 3.000
AGG H42 C4 C3 109.470 3.000
AGG C4 C3 H31 109.470 3.000
AGG C4 C3 H32 109.470 3.000
AGG C4 C3 C2 111.000 3.000
AGG H31 C3 H32 107.900 3.000
AGG H31 C3 C2 109.470 3.000
AGG H32 C3 C2 109.470 3.000
AGG C3 C2 H21 109.470 3.000
AGG C3 C2 H22 109.470 3.000
AGG C3 C2 C1 111.000 3.000
AGG H21 C2 H22 107.900 3.000
AGG H21 C2 C1 109.470 3.000
AGG H22 C2 C1 109.470 3.000
AGG C2 C1 H13 109.470 3.000
AGG C2 C1 H12 109.470 3.000
AGG C2 C1 H11 109.470 3.000
AGG H13 C1 H12 109.470 3.000
AGG H13 C1 H11 109.470 3.000
AGG H12 C1 H11 109.470 3.000
AGG CA CB HB1 109.470 3.000
AGG CA CB HB2 109.470 3.000
AGG CA CB CG 109.470 3.000
AGG HB1 CB HB2 107.900 3.000
AGG HB1 CB CG 109.470 3.000
AGG HB2 CB CG 109.470 3.000
AGG CB CG CD2 120.000 3.000
AGG CB CG CD1 120.000 3.000
AGG CD2 CG CD1 120.000 3.000
AGG CG CD2 HD2 120.000 3.000
AGG CG CD2 CE2 120.000 3.000
AGG HD2 CD2 CE2 120.000 3.000
AGG CD2 CE2 HE2 120.000 3.000
AGG CD2 CE2 CZ 120.000 3.000
AGG HE2 CE2 CZ 120.000 3.000
AGG CE2 CZ CE1 120.000 3.000
AGG CE2 CZ OH 120.000 3.000
AGG CE1 CZ OH 120.000 3.000
AGG CZ CE1 HE1 120.000 3.000
AGG CZ CE1 CD1 120.000 3.000
AGG HE1 CE1 CD1 120.000 3.000
AGG CE1 CD1 HD1 120.000 3.000
AGG CE1 CD1 CG 120.000 3.000
AGG HD1 CD1 CG 120.000 3.000
AGG CZ OH C11 120.000 3.000
AGG OH C11 H111 109.470 3.000
AGG OH C11 H112 109.470 3.000
AGG OH C11 C12 109.470 3.000
AGG H111 C11 H112 107.900 3.000
AGG H111 C11 C12 109.470 3.000
AGG H112 C11 C12 109.470 3.000
AGG C11 C12 H121 109.470 3.000
AGG C11 C12 H122 109.470 3.000
AGG C11 C12 C13 111.000 3.000
AGG H121 C12 H122 107.900 3.000
AGG H121 C12 C13 109.470 3.000
AGG H122 C12 C13 109.470 3.000
AGG C12 C13 H131 109.470 3.000
AGG C12 C13 H132 109.470 3.000
AGG C12 C13 C14 111.000 3.000
AGG H131 C13 H132 107.900 3.000
AGG H131 C13 C14 109.470 3.000
AGG H132 C13 C14 109.470 3.000
AGG C13 C14 H141 109.470 3.000
AGG C13 C14 H142 109.470 3.000
AGG C13 C14 C15 111.000 3.000
AGG H141 C14 H142 107.900 3.000
AGG H141 C14 C15 109.470 3.000
AGG H142 C14 C15 109.470 3.000
AGG C14 C15 H15 108.340 3.000
AGG C14 C15 C19 109.470 3.000
AGG C14 C15 C16 109.470 3.000
AGG H15 C15 C19 108.340 3.000
AGG H15 C15 C16 108.340 3.000
AGG C19 C15 C16 109.470 3.000
AGG C15 C19 H191 109.470 3.000
AGG C15 C19 H192 109.470 3.000
AGG C15 C19 C18 111.000 3.000
AGG H191 C19 H192 107.900 3.000
AGG H191 C19 C18 109.470 3.000
AGG H192 C19 C18 109.470 3.000
AGG C19 C18 H181 109.470 3.000
AGG C19 C18 H182 109.470 3.000
AGG C19 C18 N18 112.000 3.000
AGG H181 C18 H182 107.900 3.000
AGG H181 C18 N18 109.470 3.000
AGG H182 C18 N18 109.470 3.000
AGG C18 N18 H18 118.500 3.000
AGG C18 N18 C17 120.000 3.000
AGG H18 N18 C17 118.500 3.000
AGG N18 C17 H171 109.470 3.000
AGG N18 C17 H172 109.470 3.000
AGG N18 C17 C16 112.000 3.000
AGG H171 C17 H172 107.900 3.000
AGG H171 C17 C16 109.470 3.000
AGG H172 C17 C16 109.470 3.000
AGG C17 C16 H162 109.470 3.000
AGG C17 C16 H161 109.470 3.000
AGG C17 C16 C15 111.000 3.000
AGG H162 C16 H161 107.900 3.000
AGG H162 C16 C15 109.470 3.000
AGG H161 C16 C15 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
AGG var_1 OXT C CA CB 90.063 20.000 3
AGG var_2 C CA N S1 -120.017 20.000 3
AGG var_3 CA N S1 C4 60.010 20.000 1
AGG var_4 N S1 C4 C3 -179.950 20.000 1
AGG var_5 S1 C4 C3 C2 -179.972 20.000 3
AGG var_6 C4 C3 C2 C1 179.943 20.000 3
AGG var_7 C3 C2 C1 H11 179.939 20.000 3
AGG var_8 C CA CB CG 180.000 20.000 3
AGG var_9 CA CB CG CD2 -90.283 20.000 2
AGG CONST_1 CB CG CD1 CE1 180.000 0.000 0
AGG CONST_2 CB CG CD2 CE2 180.000 0.000 0
AGG CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
AGG CONST_4 CD2 CE2 CZ OH 180.000 0.000 0
AGG CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
AGG CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
AGG var_10 CE2 CZ OH C11 -0.026 20.000 1
AGG var_11 CZ OH C11 C12 -179.967 20.000 1
AGG var_12 OH C11 C12 C13 -179.993 20.000 3
AGG var_13 C11 C12 C13 C14 -179.957 20.000 3
AGG var_14 C12 C13 C14 C15 -179.994 20.000 3
AGG var_15 C13 C14 C15 C19 -60.602 20.000 3
AGG var_16 C14 C15 C16 C17 180.000 20.000 3
AGG var_17 C14 C15 C19 C18 180.000 20.000 3
AGG var_18 C15 C19 C18 N18 60.000 20.000 3
AGG var_19 C19 C18 N18 C17 -60.000 20.000 3
AGG var_20 C18 N18 C17 C16 60.000 20.000 3
AGG var_21 N18 C17 C16 C15 -60.000 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
AGG chir_01 S1 C4 O1 O2 negativ
AGG chir_02 CA N CB C negativ
AGG chir_03 C15 C14 C16 C19 negativ
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
AGG plan-1 N 0.020
AGG plan-1 S1 0.020
AGG plan-1 CA 0.020
AGG plan-1 H 0.020
AGG plan-2 CG 0.020
AGG plan-2 CB 0.020
AGG plan-2 CD1 0.020
AGG plan-2 CD2 0.020
AGG plan-2 CE1 0.020
AGG plan-2 CZ 0.020
AGG plan-2 CE2 0.020
AGG plan-2 HD1 0.020
AGG plan-2 HE1 0.020
AGG plan-2 OH 0.020
AGG plan-2 HE2 0.020
AGG plan-2 HD2 0.020
AGG plan-3 C 0.020
AGG plan-3 CA 0.020
AGG plan-3 O 0.020
AGG plan-3 OXT 0.020
AGG plan-4 N18 0.020
AGG plan-4 C17 0.020
AGG plan-4 C18 0.020
AGG plan-4 H18 0.020
# ------------------------------------------------------
|
