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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
ZZ5 ZZ5 '3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENY' non-polymer 40 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZ5
#
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
ZZ5 O21 O O 0.000 0.000 0.000 0.000
ZZ5 C15 C C 0.000 -0.071 1.206 0.151
ZZ5 N20 N NH2 0.000 1.054 1.937 0.281
ZZ5 H202 H H 0.000 1.962 1.487 0.253
ZZ5 H201 H H 0.000 1.001 2.941 0.407
ZZ5 C9 C CR5 0.000 -1.334 1.842 0.192
ZZ5 S7 S S2 0.000 -1.573 3.564 0.405
ZZ5 C4 C CR5 0.000 -2.523 1.197 0.072
ZZ5 N10 N NH2 0.000 -2.623 -0.176 -0.106
ZZ5 H102 H H 0.000 -3.532 -0.622 -0.192
ZZ5 H101 H H 0.000 -1.788 -0.753 -0.154
ZZ5 C1 C CR56 0.000 -3.681 2.068 0.147
ZZ5 C3 C CR56 0.000 -3.326 3.409 0.329
ZZ5 N8 N NRD6 0.000 -4.269 4.354 0.420
ZZ5 C13 C CR6 0.000 -5.555 4.086 0.345
ZZ5 N18 N NH2 0.000 -6.474 5.114 0.448
ZZ5 H182 H H 0.000 -6.164 6.071 0.580
ZZ5 H181 H H 0.000 -7.470 4.922 0.393
ZZ5 C2 C CR6 0.000 -5.062 1.733 0.066
ZZ5 C6 C CR6 0.000 -6.007 2.765 0.162
ZZ5 C14 C CSP 0.000 -7.409 2.478 0.081
ZZ5 N19 N NS 0.000 -8.519 2.250 0.017
ZZ5 C5 C CR6 0.000 -5.489 0.330 -0.120
ZZ5 C11 C CR16 0.000 -5.232 -0.618 0.873
ZZ5 H11 H H 0.000 -4.720 -0.327 1.781
ZZ5 C16 C CR16 0.000 -5.632 -1.924 0.695
ZZ5 H16 H H 0.000 -5.435 -2.660 1.465
ZZ5 C22 C CR6 0.000 -6.288 -2.299 -0.470
ZZ5 C17 C CR16 0.000 -6.540 -1.361 -1.464
ZZ5 H17 H H 0.000 -7.048 -1.659 -2.373
ZZ5 C12 C CR16 0.000 -6.144 -0.052 -1.293
ZZ5 H12 H H 0.000 -6.340 0.680 -2.068
ZZ5 O23 O O2 0.000 -6.681 -3.587 -0.641
ZZ5 C24 C CH2 0.000 -6.391 -4.501 0.419
ZZ5 H241 H H 0.000 -6.881 -4.163 1.334
ZZ5 H242 H H 0.000 -5.312 -4.541 0.579
ZZ5 C25 C CH3 0.000 -6.905 -5.893 0.048
ZZ5 H253 H H 0.000 -6.430 -6.224 -0.841
ZZ5 H252 H H 0.000 -6.691 -6.573 0.833
ZZ5 H251 H H 0.000 -7.953 -5.857 -0.109
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
ZZ5 O21 n/a C15 START
ZZ5 C15 O21 C9 .
ZZ5 N20 C15 H201 .
ZZ5 H202 N20 . .
ZZ5 H201 N20 . .
ZZ5 C9 C15 C4 .
ZZ5 S7 C9 . .
ZZ5 C4 C9 C1 .
ZZ5 N10 C4 H101 .
ZZ5 H102 N10 . .
ZZ5 H101 N10 . .
ZZ5 C1 C4 C2 .
ZZ5 C3 C1 N8 .
ZZ5 N8 C3 C13 .
ZZ5 C13 N8 N18 .
ZZ5 N18 C13 H181 .
ZZ5 H182 N18 . .
ZZ5 H181 N18 . .
ZZ5 C2 C1 C5 .
ZZ5 C6 C2 C14 .
ZZ5 C14 C6 N19 .
ZZ5 N19 C14 . .
ZZ5 C5 C2 C11 .
ZZ5 C11 C5 C16 .
ZZ5 H11 C11 . .
ZZ5 C16 C11 C22 .
ZZ5 H16 C16 . .
ZZ5 C22 C16 O23 .
ZZ5 C17 C22 C12 .
ZZ5 H17 C17 . .
ZZ5 C12 C17 H12 .
ZZ5 H12 C12 . .
ZZ5 O23 C22 C24 .
ZZ5 C24 O23 C25 .
ZZ5 H241 C24 . .
ZZ5 H242 C24 . .
ZZ5 C25 C24 H251 .
ZZ5 H253 C25 . .
ZZ5 H252 C25 . .
ZZ5 H251 C25 . END
ZZ5 C6 C13 . ADD
ZZ5 C3 S7 . ADD
ZZ5 C5 C12 . 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
ZZ5 N19 C14 triple 1.158 0.020
ZZ5 C14 C6 single 1.285 0.020
ZZ5 C6 C13 single 1.487 0.020
ZZ5 C6 C2 double 1.487 0.020
ZZ5 N18 C13 single 1.355 0.020
ZZ5 C13 N8 double 1.350 0.020
ZZ5 N8 C3 single 1.355 0.020
ZZ5 C3 S7 single 1.695 0.020
ZZ5 C3 C1 double 1.490 0.020
ZZ5 S7 C9 single 1.745 0.020
ZZ5 C9 C15 single 1.490 0.020
ZZ5 C4 C9 double 1.490 0.020
ZZ5 N20 C15 single 1.332 0.020
ZZ5 C15 O21 double 1.220 0.020
ZZ5 N10 C4 single 1.355 0.020
ZZ5 C1 C4 single 1.490 0.020
ZZ5 C2 C1 single 1.490 0.020
ZZ5 C5 C2 single 1.487 0.020
ZZ5 C5 C12 single 1.390 0.020
ZZ5 C11 C5 double 1.390 0.020
ZZ5 C12 C17 double 1.390 0.020
ZZ5 C17 C22 single 1.390 0.020
ZZ5 C16 C11 single 1.390 0.020
ZZ5 C22 C16 double 1.390 0.020
ZZ5 O23 C22 single 1.370 0.020
ZZ5 C24 O23 single 1.426 0.020
ZZ5 C25 C24 single 1.513 0.020
ZZ5 H181 N18 single 1.010 0.020
ZZ5 H182 N18 single 1.010 0.020
ZZ5 H201 N20 single 1.010 0.020
ZZ5 H202 N20 single 1.010 0.020
ZZ5 H101 N10 single 1.010 0.020
ZZ5 H102 N10 single 1.010 0.020
ZZ5 H12 C12 single 1.083 0.020
ZZ5 H11 C11 single 1.083 0.020
ZZ5 H17 C17 single 1.083 0.020
ZZ5 H16 C16 single 1.083 0.020
ZZ5 H241 C24 single 1.092 0.020
ZZ5 H242 C24 single 1.092 0.020
ZZ5 H251 C25 single 1.059 0.020
ZZ5 H252 C25 single 1.059 0.020
ZZ5 H253 C25 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
ZZ5 O21 C15 N20 123.000 3.000
ZZ5 O21 C15 C9 120.500 3.000
ZZ5 N20 C15 C9 120.000 3.000
ZZ5 C15 N20 H202 120.000 3.000
ZZ5 C15 N20 H201 120.000 3.000
ZZ5 H202 N20 H201 120.000 3.000
ZZ5 C15 C9 S7 108.000 3.000
ZZ5 C15 C9 C4 117.000 3.000
ZZ5 S7 C9 C4 108.000 3.000
ZZ5 C9 S7 C3 92.542 3.000
ZZ5 C9 C4 N10 108.000 3.000
ZZ5 C9 C4 C1 108.000 3.000
ZZ5 N10 C4 C1 108.000 3.000
ZZ5 C4 N10 H102 120.000 3.000
ZZ5 C4 N10 H101 120.000 3.000
ZZ5 H102 N10 H101 120.000 3.000
ZZ5 C4 C1 C3 108.000 3.000
ZZ5 C4 C1 C2 132.000 3.000
ZZ5 C3 C1 C2 120.000 3.000
ZZ5 C1 C3 N8 120.000 3.000
ZZ5 C1 C3 S7 120.000 3.000
ZZ5 N8 C3 S7 120.000 3.000
ZZ5 C3 N8 C13 120.000 3.000
ZZ5 N8 C13 N18 120.000 3.000
ZZ5 N8 C13 C6 120.000 3.000
ZZ5 N18 C13 C6 120.000 3.000
ZZ5 C13 N18 H182 120.000 3.000
ZZ5 C13 N18 H181 120.000 3.000
ZZ5 H182 N18 H181 120.000 3.000
ZZ5 C1 C2 C6 120.000 3.000
ZZ5 C1 C2 C5 120.000 3.000
ZZ5 C6 C2 C5 120.000 3.000
ZZ5 C2 C6 C14 120.000 3.000
ZZ5 C2 C6 C13 120.000 3.000
ZZ5 C14 C6 C13 120.000 3.000
ZZ5 C6 C14 N19 180.000 3.000
ZZ5 C2 C5 C11 120.000 3.000
ZZ5 C2 C5 C12 120.000 3.000
ZZ5 C11 C5 C12 120.000 3.000
ZZ5 C5 C11 H11 120.000 3.000
ZZ5 C5 C11 C16 120.000 3.000
ZZ5 H11 C11 C16 120.000 3.000
ZZ5 C11 C16 H16 120.000 3.000
ZZ5 C11 C16 C22 120.000 3.000
ZZ5 H16 C16 C22 120.000 3.000
ZZ5 C16 C22 C17 120.000 3.000
ZZ5 C16 C22 O23 120.000 3.000
ZZ5 C17 C22 O23 120.000 3.000
ZZ5 C22 C17 H17 120.000 3.000
ZZ5 C22 C17 C12 120.000 3.000
ZZ5 H17 C17 C12 120.000 3.000
ZZ5 C17 C12 H12 120.000 3.000
ZZ5 C17 C12 C5 120.000 3.000
ZZ5 H12 C12 C5 120.000 3.000
ZZ5 C22 O23 C24 120.000 3.000
ZZ5 O23 C24 H241 109.470 3.000
ZZ5 O23 C24 H242 109.470 3.000
ZZ5 O23 C24 C25 109.470 3.000
ZZ5 H241 C24 H242 107.900 3.000
ZZ5 H241 C24 C25 109.470 3.000
ZZ5 H242 C24 C25 109.470 3.000
ZZ5 C24 C25 H253 109.470 3.000
ZZ5 C24 C25 H252 109.470 3.000
ZZ5 C24 C25 H251 109.470 3.000
ZZ5 H253 C25 H252 109.470 3.000
ZZ5 H253 C25 H251 109.470 3.000
ZZ5 H252 C25 H251 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
ZZ5 CONST_1 O21 C15 N20 H201 180.000 0.000 0
ZZ5 var_1 O21 C15 C9 C4 0.034 20.000 1
ZZ5 CONST_2 C15 C9 S7 C3 180.000 0.000 0
ZZ5 CONST_3 C15 C9 C4 C1 180.000 0.000 0
ZZ5 CONST_4 C9 C4 N10 H101 -0.002 0.000 0
ZZ5 CONST_5 C9 C4 C1 C2 180.000 0.000 0
ZZ5 CONST_6 C4 C1 C3 N8 180.000 0.000 0
ZZ5 CONST_7 C1 C3 S7 C9 0.000 0.000 0
ZZ5 CONST_8 C1 C3 N8 C13 0.000 0.000 0
ZZ5 CONST_9 C3 N8 C13 N18 180.000 0.000 0
ZZ5 CONST_10 N8 C13 N18 H181 -179.929 0.000 0
ZZ5 CONST_11 C4 C1 C2 C5 0.000 0.000 0
ZZ5 CONST_12 C1 C2 C6 C14 180.000 0.000 0
ZZ5 CONST_13 C2 C6 C13 N8 0.000 0.000 0
ZZ5 var_2 C2 C6 C14 N19 58.653 20.000 1
ZZ5 CONST_14 C1 C2 C5 C11 0.000 0.000 0
ZZ5 CONST_15 C2 C5 C12 C17 180.000 0.000 0
ZZ5 CONST_16 C2 C5 C11 C16 180.000 0.000 0
ZZ5 CONST_17 C5 C11 C16 C22 0.000 0.000 0
ZZ5 CONST_18 C11 C16 C22 O23 180.000 0.000 0
ZZ5 CONST_19 C16 C22 C17 C12 0.000 0.000 0
ZZ5 CONST_20 C22 C17 C12 C5 0.000 0.000 0
ZZ5 var_3 C16 C22 O23 C24 0.193 20.000 1
ZZ5 var_4 C22 O23 C24 C25 -179.974 20.000 1
ZZ5 var_5 O23 C24 C25 H251 -59.972 20.000 3
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
ZZ5 plan-1 C6 0.020
ZZ5 plan-1 C14 0.020
ZZ5 plan-1 C13 0.020
ZZ5 plan-1 C2 0.020
ZZ5 plan-1 N8 0.020
ZZ5 plan-1 N18 0.020
ZZ5 plan-1 C3 0.020
ZZ5 plan-1 S7 0.020
ZZ5 plan-1 C1 0.020
ZZ5 plan-1 C9 0.020
ZZ5 plan-1 C4 0.020
ZZ5 plan-1 C15 0.020
ZZ5 plan-1 N10 0.020
ZZ5 plan-1 C5 0.020
ZZ5 plan-1 H182 0.020
ZZ5 plan-1 H181 0.020
ZZ5 plan-1 H102 0.020
ZZ5 plan-1 H101 0.020
ZZ5 plan-2 N18 0.020
ZZ5 plan-2 C13 0.020
ZZ5 plan-2 H181 0.020
ZZ5 plan-2 H182 0.020
ZZ5 plan-3 C15 0.020
ZZ5 plan-3 C9 0.020
ZZ5 plan-3 N20 0.020
ZZ5 plan-3 O21 0.020
ZZ5 plan-3 H202 0.020
ZZ5 plan-3 H201 0.020
ZZ5 plan-4 N20 0.020
ZZ5 plan-4 C15 0.020
ZZ5 plan-4 H201 0.020
ZZ5 plan-4 H202 0.020
ZZ5 plan-5 N10 0.020
ZZ5 plan-5 C4 0.020
ZZ5 plan-5 H101 0.020
ZZ5 plan-5 H102 0.020
ZZ5 plan-6 C5 0.020
ZZ5 plan-6 C2 0.020
ZZ5 plan-6 C12 0.020
ZZ5 plan-6 C11 0.020
ZZ5 plan-6 C17 0.020
ZZ5 plan-6 C16 0.020
ZZ5 plan-6 C22 0.020
ZZ5 plan-6 H12 0.020
ZZ5 plan-6 H17 0.020
ZZ5 plan-6 H11 0.020
ZZ5 plan-6 H16 0.020
ZZ5 plan-6 O23 0.020
# ------------------------------------------------------
|
