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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
ZX0 ZX0 '(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3' non-polymer 44 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZX0
#
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
ZX0 OX0 O OC -0.500 0.000 0.000 0.000
ZX0 C11 C C 0.000 -1.191 0.276 -0.265
ZX0 O12 O OC -0.500 -1.507 0.644 -1.418
ZX0 C10 C CH1 0.000 -2.246 0.164 0.806
ZX0 H10 H H 0.000 -1.856 0.551 1.758
ZX0 C6 C CH1 0.000 -2.671 -1.309 0.973
ZX0 H6 H H 0.000 -2.171 -1.763 1.841
ZX0 N5 N NH1 0.000 -2.387 -2.072 -0.245
ZX0 H5 H H 0.000 -2.409 -1.613 -1.144
ZX0 S1 S ST 0.000 -2.031 -3.687 -0.148
ZX0 O3 O OS 0.000 -1.042 -3.819 0.864
ZX0 O4 O OS 0.000 -1.843 -4.138 -1.483
ZX0 O2 O OH1 0.000 -3.276 -4.392 0.372
ZX0 H2 H H 0.000 -3.243 -5.335 0.489
ZX0 N9 N N 0.000 -3.443 0.922 0.410
ZX0 C8 C CH2 0.000 -4.578 -0.014 0.299
ZX0 H81C H H 0.000 -4.711 -0.367 -0.726
ZX0 H82C H H 0.000 -5.508 0.436 0.651
ZX0 C7 C CH2 0.000 -4.200 -1.206 1.212
ZX0 H72C H H 0.000 -4.680 -2.142 0.918
ZX0 H71C H H 0.000 -4.393 -1.016 2.270
ZX0 C13 C C 0.000 -3.493 2.248 0.185
ZX0 O14 O O 0.000 -2.491 2.925 0.306
ZX0 N15 N NH1 0.000 -4.656 2.827 -0.176
ZX0 H15 H H 0.000 -5.490 2.266 -0.277
ZX0 C16 C CH1 0.000 -4.712 4.270 -0.421
ZX0 H16 H H 0.000 -3.773 4.587 -0.896
ZX0 C22 C CH2 0.000 -4.860 5.002 0.929
ZX0 H221 H H 0.000 -4.220 4.533 1.679
ZX0 H222 H H 0.000 -5.900 4.961 1.262
ZX0 C21 C CH2 0.000 -4.449 6.437 0.743
ZX0 H211 H H 0.000 -3.729 6.473 -0.077
ZX0 H212 H H 0.000 -3.965 6.766 1.665
ZX0 N20 N NH1 0.000 -5.591 7.327 0.438
ZX0 H20 H H 0.000 -5.693 8.244 0.851
ZX0 C19 C CH2 0.000 -6.571 6.769 -0.519
ZX0 H191 H H 0.000 -7.176 7.595 -0.896
ZX0 H192 H H 0.000 -7.209 6.071 0.028
ZX0 C18 C CH2 0.000 -5.919 6.056 -1.672
ZX0 H181 H H 0.000 -4.919 6.459 -1.841
ZX0 H182 H H 0.000 -6.520 6.183 -2.575
ZX0 C17 C CH2 0.000 -5.819 4.555 -1.327
ZX0 H172 H H 0.000 -5.681 4.002 -2.258
ZX0 H171 H H 0.000 -6.759 4.251 -0.861
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
ZX0 OX0 n/a C11 START
ZX0 C11 OX0 C10 .
ZX0 O12 C11 . .
ZX0 C10 C11 N9 .
ZX0 H10 C10 . .
ZX0 C6 C10 N5 .
ZX0 H6 C6 . .
ZX0 N5 C6 S1 .
ZX0 H5 N5 . .
ZX0 S1 N5 O2 .
ZX0 O3 S1 . .
ZX0 O4 S1 . .
ZX0 O2 S1 H2 .
ZX0 H2 O2 . .
ZX0 N9 C10 C13 .
ZX0 C8 N9 C7 .
ZX0 H81C C8 . .
ZX0 H82C C8 . .
ZX0 C7 C8 H71C .
ZX0 H72C C7 . .
ZX0 H71C C7 . .
ZX0 C13 N9 N15 .
ZX0 O14 C13 . .
ZX0 N15 C13 C16 .
ZX0 H15 N15 . .
ZX0 C16 N15 C22 .
ZX0 H16 C16 . .
ZX0 C22 C16 C21 .
ZX0 H221 C22 . .
ZX0 H222 C22 . .
ZX0 C21 C22 N20 .
ZX0 H211 C21 . .
ZX0 H212 C21 . .
ZX0 N20 C21 C19 .
ZX0 H20 N20 . .
ZX0 C19 N20 C18 .
ZX0 H191 C19 . .
ZX0 H192 C19 . .
ZX0 C18 C19 C17 .
ZX0 H181 C18 . .
ZX0 H182 C18 . .
ZX0 C17 C18 H171 .
ZX0 H172 C17 . .
ZX0 H171 C17 . END
ZX0 C6 C7 . ADD
ZX0 C16 C17 . 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
ZX0 O2 S1 single 1.635 0.020
ZX0 O3 S1 double 1.436 0.020
ZX0 O4 S1 double 1.436 0.020
ZX0 S1 N5 single 1.600 0.020
ZX0 N5 C6 single 1.450 0.020
ZX0 C6 C7 single 1.524 0.020
ZX0 C6 C10 single 1.524 0.020
ZX0 C7 C8 single 1.524 0.020
ZX0 C8 N9 single 1.455 0.020
ZX0 N9 C10 single 1.455 0.020
ZX0 C13 N9 single 1.330 0.020
ZX0 C10 C11 single 1.500 0.020
ZX0 O12 C11 deloc 1.250 0.020
ZX0 C11 OX0 deloc 1.250 0.020
ZX0 O14 C13 double 1.220 0.020
ZX0 N15 C13 single 1.330 0.020
ZX0 C16 N15 single 1.450 0.020
ZX0 C16 C17 single 1.524 0.020
ZX0 C22 C16 single 1.524 0.020
ZX0 C17 C18 single 1.524 0.020
ZX0 C18 C19 single 1.524 0.020
ZX0 C19 N20 single 1.450 0.020
ZX0 N20 C21 single 1.450 0.020
ZX0 C21 C22 single 1.524 0.020
ZX0 H2 O2 single 0.967 0.020
ZX0 H5 N5 single 1.010 0.020
ZX0 H6 C6 single 1.099 0.020
ZX0 H71C C7 single 1.092 0.020
ZX0 H72C C7 single 1.092 0.020
ZX0 H10 C10 single 1.099 0.020
ZX0 H81C C8 single 1.092 0.020
ZX0 H82C C8 single 1.092 0.020
ZX0 H15 N15 single 1.010 0.020
ZX0 H16 C16 single 1.099 0.020
ZX0 H171 C17 single 1.092 0.020
ZX0 H172 C17 single 1.092 0.020
ZX0 H221 C22 single 1.092 0.020
ZX0 H222 C22 single 1.092 0.020
ZX0 H181 C18 single 1.092 0.020
ZX0 H182 C18 single 1.092 0.020
ZX0 H191 C19 single 1.092 0.020
ZX0 H192 C19 single 1.092 0.020
ZX0 H20 N20 single 1.010 0.020
ZX0 H211 C21 single 1.092 0.020
ZX0 H212 C21 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
ZX0 OX0 C11 O12 123.000 3.000
ZX0 OX0 C11 C10 118.500 3.000
ZX0 O12 C11 C10 118.500 3.000
ZX0 C11 C10 H10 108.810 3.000
ZX0 C11 C10 C6 109.470 3.000
ZX0 C11 C10 N9 111.600 3.000
ZX0 H10 C10 C6 108.340 3.000
ZX0 H10 C10 N9 109.470 3.000
ZX0 C6 C10 N9 105.000 3.000
ZX0 C10 C6 H6 108.340 3.000
ZX0 C10 C6 N5 110.000 3.000
ZX0 C10 C6 C7 111.000 3.000
ZX0 H6 C6 N5 108.550 3.000
ZX0 H6 C6 C7 108.340 3.000
ZX0 N5 C6 C7 110.000 3.000
ZX0 C6 N5 H5 118.500 3.000
ZX0 C6 N5 S1 120.000 3.000
ZX0 H5 N5 S1 120.000 3.000
ZX0 N5 S1 O3 109.500 3.000
ZX0 N5 S1 O4 109.500 3.000
ZX0 N5 S1 O2 109.500 3.000
ZX0 O3 S1 O4 109.500 3.000
ZX0 O3 S1 O2 109.500 3.000
ZX0 O4 S1 O2 109.500 3.000
ZX0 S1 O2 H2 120.000 3.000
ZX0 C10 N9 C8 112.000 3.000
ZX0 C10 N9 C13 121.000 3.000
ZX0 C8 N9 C13 127.000 3.000
ZX0 N9 C8 H81C 109.470 3.000
ZX0 N9 C8 H82C 109.470 3.000
ZX0 N9 C8 C7 105.000 3.000
ZX0 H81C C8 H82C 107.900 3.000
ZX0 H81C C8 C7 109.470 3.000
ZX0 H82C C8 C7 109.470 3.000
ZX0 C8 C7 H72C 109.470 3.000
ZX0 C8 C7 H71C 109.470 3.000
ZX0 C8 C7 C6 111.000 3.000
ZX0 H72C C7 H71C 107.900 3.000
ZX0 H72C C7 C6 109.470 3.000
ZX0 H71C C7 C6 109.470 3.000
ZX0 N9 C13 O14 123.000 3.000
ZX0 N9 C13 N15 120.000 3.000
ZX0 O14 C13 N15 123.000 3.000
ZX0 C13 N15 H15 120.000 3.000
ZX0 C13 N15 C16 121.500 3.000
ZX0 H15 N15 C16 118.500 3.000
ZX0 N15 C16 H16 108.550 3.000
ZX0 N15 C16 C22 110.000 3.000
ZX0 N15 C16 C17 110.000 3.000
ZX0 H16 C16 C22 108.340 3.000
ZX0 H16 C16 C17 108.340 3.000
ZX0 C22 C16 C17 109.470 3.000
ZX0 C16 C22 H221 109.470 3.000
ZX0 C16 C22 H222 109.470 3.000
ZX0 C16 C22 C21 111.000 3.000
ZX0 H221 C22 H222 107.900 3.000
ZX0 H221 C22 C21 109.470 3.000
ZX0 H222 C22 C21 109.470 3.000
ZX0 C22 C21 H211 109.470 3.000
ZX0 C22 C21 H212 109.470 3.000
ZX0 C22 C21 N20 112.000 3.000
ZX0 H211 C21 H212 107.900 3.000
ZX0 H211 C21 N20 109.470 3.000
ZX0 H212 C21 N20 109.470 3.000
ZX0 C21 N20 H20 118.500 3.000
ZX0 C21 N20 C19 120.000 3.000
ZX0 H20 N20 C19 118.500 3.000
ZX0 N20 C19 H191 109.470 3.000
ZX0 N20 C19 H192 109.470 3.000
ZX0 N20 C19 C18 112.000 3.000
ZX0 H191 C19 H192 107.900 3.000
ZX0 H191 C19 C18 109.470 3.000
ZX0 H192 C19 C18 109.470 3.000
ZX0 C19 C18 H181 109.470 3.000
ZX0 C19 C18 H182 109.470 3.000
ZX0 C19 C18 C17 111.000 3.000
ZX0 H181 C18 H182 107.900 3.000
ZX0 H181 C18 C17 109.470 3.000
ZX0 H182 C18 C17 109.470 3.000
ZX0 C18 C17 H172 109.470 3.000
ZX0 C18 C17 H171 109.470 3.000
ZX0 C18 C17 C16 111.000 3.000
ZX0 H172 C17 H171 107.900 3.000
ZX0 H172 C17 C16 109.470 3.000
ZX0 H171 C17 C16 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
ZX0 var_1 OX0 C11 C10 N9 162.185 20.000 3
ZX0 var_2 C11 C10 C6 N5 -30.000 20.000 3
ZX0 var_3 C10 C6 C7 C8 30.000 20.000 3
ZX0 var_4 C10 C6 N5 S1 149.976 20.000 3
ZX0 var_5 C6 N5 S1 O2 65.015 20.000 1
ZX0 var_6 N5 S1 O2 H2 -179.935 20.000 1
ZX0 var_7 C11 C10 N9 C13 -60.000 20.000 3
ZX0 var_8 C10 N9 C8 C7 30.000 20.000 1
ZX0 var_9 N9 C8 C7 C6 -30.000 20.000 3
ZX0 CONST_1 C10 N9 C13 N15 180.000 0.000 0
ZX0 CONST_2 N9 C13 N15 C16 180.000 0.000 0
ZX0 var_10 C13 N15 C16 C22 -82.286 20.000 3
ZX0 var_11 N15 C16 C17 C18 -178.180 20.000 3
ZX0 var_12 N15 C16 C22 C21 160.768 20.000 3
ZX0 var_13 C16 C22 C21 N20 93.674 20.000 3
ZX0 var_14 C22 C21 N20 C19 -41.884 20.000 3
ZX0 var_15 C21 N20 C19 C18 -41.906 20.000 3
ZX0 var_16 N20 C19 C18 C17 93.709 20.000 3
ZX0 var_17 C19 C18 C17 C16 -78.513 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
ZX0 chir_01 S1 O2 O3 O4 negativ
ZX0 chir_02 C6 N5 C7 C10 positiv
ZX0 chir_03 C10 C6 N9 C11 positiv
ZX0 chir_04 C16 N15 C17 C22 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
ZX0 plan-1 N5 0.020
ZX0 plan-1 S1 0.020
ZX0 plan-1 C6 0.020
ZX0 plan-1 H5 0.020
ZX0 plan-2 N9 0.020
ZX0 plan-2 C8 0.020
ZX0 plan-2 C10 0.020
ZX0 plan-2 C13 0.020
ZX0 plan-3 C11 0.020
ZX0 plan-3 C10 0.020
ZX0 plan-3 O12 0.020
ZX0 plan-3 OX0 0.020
ZX0 plan-4 C13 0.020
ZX0 plan-4 N9 0.020
ZX0 plan-4 O14 0.020
ZX0 plan-4 N15 0.020
ZX0 plan-4 H15 0.020
ZX0 plan-5 N15 0.020
ZX0 plan-5 C13 0.020
ZX0 plan-5 C16 0.020
ZX0 plan-5 H15 0.020
ZX0 plan-6 N20 0.020
ZX0 plan-6 C19 0.020
ZX0 plan-6 C21 0.020
ZX0 plan-6 H20 0.020
# ------------------------------------------------------
|
