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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
255 255 'N-(tert-butyl)-4-[5-(pyridin-2-ylami' non-polymer 55 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_255
#
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
255 O26 O OS 0.000 0.000 0.000 0.000
255 S31 S ST 0.000 -0.323 -1.376 -0.143
255 O25 O OS 0.000 0.170 -2.386 0.728
255 N24 N NH1 0.000 0.145 -1.809 -1.672
255 HN24 H H 0.000 0.637 -2.678 -1.823
255 C30 C CT 0.000 -0.156 -0.932 -2.806
255 C03 C CH3 0.000 0.260 -1.620 -4.108
255 H033 H H 0.000 0.044 -0.986 -4.929
255 H032 H H 0.000 1.300 -1.823 -4.085
255 H031 H H 0.000 -0.273 -2.529 -4.215
255 C02 C CH3 0.000 0.615 0.380 -2.654
255 H023 H H 0.000 0.507 0.959 -3.534
255 H022 H H 0.000 0.233 0.922 -1.827
255 H021 H H 0.000 1.642 0.171 -2.493
255 C01 C CH3 0.000 -1.657 -0.640 -2.841
255 H013 H H 0.000 -1.908 -0.185 -3.765
255 H012 H H 0.000 -2.197 -1.545 -2.737
255 H011 H H 0.000 -1.909 0.014 -2.047
255 C20 C CR6 0.000 -2.080 -1.485 -0.086
255 C12 C CR16 0.000 -2.841 -0.329 -0.052
255 H12 H H 0.000 -2.354 0.638 -0.058
255 C10 C CR16 0.000 -4.218 -0.407 -0.012
255 H10 H H 0.000 -4.813 0.498 0.004
255 C17 C CR6 0.000 -4.842 -1.653 0.007
255 C11 C CR16 0.000 -4.071 -2.814 -0.020
255 H11 H H 0.000 -4.551 -3.785 -0.005
255 C13 C CR16 0.000 -2.694 -2.724 -0.066
255 H13 H H 0.000 -2.094 -3.625 -0.088
255 C18 C CR6 0.000 -6.323 -1.744 0.056
255 C16 C CR16 0.000 -7.093 -0.590 0.089
255 H16 H H 0.000 -6.631 0.390 0.084
255 C29 C CR66 0.000 -8.488 -0.730 0.130
255 C28 C CR66 0.000 -9.052 -2.030 0.146
255 N22 N NRD6 0.000 -8.257 -3.106 0.118
255 C15 C CR16 0.000 -6.954 -2.996 0.076
255 H15 H H 0.000 -6.348 -3.894 0.056
255 C27 C CR6 0.000 -9.337 0.398 0.159
255 C09 C CR16 0.000 -10.703 0.215 0.204
255 H09 H H 0.000 -11.360 1.076 0.227
255 C06 C CR16 0.000 -11.247 -1.066 0.220
255 H06 H H 0.000 -12.322 -1.187 0.256
255 C14 C CR16 0.000 -10.449 -2.170 0.192
255 H14 H H 0.000 -10.893 -3.157 0.206
255 N23 N NH1 0.000 -8.799 1.683 0.142
255 HN23 H H 0.000 -7.886 1.843 -0.258
255 C19 C CR6 0.000 -9.520 2.745 0.676
255 C08 C CR16 0.000 -9.007 4.035 0.599
255 H08 H H 0.000 -8.048 4.217 0.129
255 C05 C CR16 0.000 -9.737 5.084 1.131
255 H05 H H 0.000 -9.366 6.100 1.078
255 C04 C CR16 0.000 -10.956 4.803 1.734
255 H04 H H 0.000 -11.549 5.600 2.164
255 C07 C CR16 0.000 -11.403 3.498 1.780
255 H07 H H 0.000 -12.353 3.275 2.250
255 N21 N NRD6 0.000 -10.688 2.518 1.261
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
255 O26 n/a S31 START
255 S31 O26 C20 .
255 O25 S31 . .
255 N24 S31 C30 .
255 HN24 N24 . .
255 C30 N24 C01 .
255 C03 C30 H031 .
255 H033 C03 . .
255 H032 C03 . .
255 H031 C03 . .
255 C02 C30 H021 .
255 H023 C02 . .
255 H022 C02 . .
255 H021 C02 . .
255 C01 C30 H011 .
255 H013 C01 . .
255 H012 C01 . .
255 H011 C01 . .
255 C20 S31 C12 .
255 C12 C20 C10 .
255 H12 C12 . .
255 C10 C12 C17 .
255 H10 C10 . .
255 C17 C10 C18 .
255 C11 C17 C13 .
255 H11 C11 . .
255 C13 C11 H13 .
255 H13 C13 . .
255 C18 C17 C16 .
255 C16 C18 C29 .
255 H16 C16 . .
255 C29 C16 C27 .
255 C28 C29 N22 .
255 N22 C28 C15 .
255 C15 N22 H15 .
255 H15 C15 . .
255 C27 C29 N23 .
255 C09 C27 C06 .
255 H09 C09 . .
255 C06 C09 C14 .
255 H06 C06 . .
255 C14 C06 H14 .
255 H14 C14 . .
255 N23 C27 C19 .
255 HN23 N23 . .
255 C19 N23 C08 .
255 C08 C19 C05 .
255 H08 C08 . .
255 C05 C08 C04 .
255 H05 C05 . .
255 C04 C05 C07 .
255 H04 C04 . .
255 C07 C04 N21 .
255 H07 C07 . .
255 N21 C07 . END
255 C20 C13 . ADD
255 C18 C15 . ADD
255 C28 C14 . ADD
255 C19 N21 . 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
255 C14 C06 double 1.390 0.020
255 C06 C09 single 1.390 0.020
255 C28 C14 single 1.390 0.020
255 C09 C27 double 1.390 0.020
255 N22 C28 double 1.350 0.020
255 C28 C29 single 1.490 0.020
255 C15 N22 single 1.337 0.020
255 C27 C29 single 1.490 0.020
255 N23 C27 single 1.350 0.020
255 C29 C16 double 1.390 0.020
255 C19 N23 single 1.350 0.020
255 C18 C15 double 1.390 0.020
255 C16 C18 single 1.390 0.020
255 C08 C19 double 1.390 0.020
255 C05 C08 single 1.390 0.020
255 C18 C17 single 1.487 0.020
255 C19 N21 single 1.350 0.020
255 C04 C05 double 1.390 0.020
255 N21 C07 double 1.337 0.020
255 C11 C17 double 1.390 0.020
255 C17 C10 single 1.390 0.020
255 C13 C11 single 1.390 0.020
255 C07 C04 single 1.390 0.020
255 C10 C12 double 1.390 0.020
255 C20 C13 double 1.390 0.020
255 C12 C20 single 1.390 0.020
255 C20 S31 single 1.595 0.020
255 S31 O26 double 1.436 0.020
255 O25 S31 double 1.436 0.020
255 N24 S31 single 1.600 0.020
255 C30 N24 single 1.450 0.020
255 C03 C30 single 1.524 0.020
255 C02 C30 single 1.524 0.020
255 C01 C30 single 1.524 0.020
255 HN24 N24 single 1.010 0.020
255 H011 C01 single 1.059 0.020
255 H012 C01 single 1.059 0.020
255 H013 C01 single 1.059 0.020
255 H021 C02 single 1.059 0.020
255 H022 C02 single 1.059 0.020
255 H023 C02 single 1.059 0.020
255 H031 C03 single 1.059 0.020
255 H032 C03 single 1.059 0.020
255 H033 C03 single 1.059 0.020
255 H13 C13 single 1.083 0.020
255 H11 C11 single 1.083 0.020
255 H10 C10 single 1.083 0.020
255 H12 C12 single 1.083 0.020
255 H15 C15 single 1.083 0.020
255 H14 C14 single 1.083 0.020
255 H06 C06 single 1.083 0.020
255 H09 C09 single 1.083 0.020
255 H16 C16 single 1.083 0.020
255 HN23 N23 single 1.010 0.020
255 H07 C07 single 1.083 0.020
255 H04 C04 single 1.083 0.020
255 H05 C05 single 1.083 0.020
255 H08 C08 single 1.083 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
255 O26 S31 O25 109.500 3.000
255 O26 S31 N24 109.500 3.000
255 O26 S31 C20 109.500 3.000
255 O25 S31 N24 109.500 3.000
255 O25 S31 C20 109.500 3.000
255 N24 S31 C20 109.500 3.000
255 S31 N24 HN24 120.000 3.000
255 S31 N24 C30 120.000 3.000
255 HN24 N24 C30 118.500 3.000
255 N24 C30 C03 110.000 3.000
255 N24 C30 C02 110.000 3.000
255 N24 C30 C01 110.000 3.000
255 C03 C30 C02 111.000 3.000
255 C03 C30 C01 111.000 3.000
255 C02 C30 C01 111.000 3.000
255 C30 C03 H033 109.470 3.000
255 C30 C03 H032 109.470 3.000
255 C30 C03 H031 109.470 3.000
255 H033 C03 H032 109.470 3.000
255 H033 C03 H031 109.470 3.000
255 H032 C03 H031 109.470 3.000
255 C30 C02 H023 109.470 3.000
255 C30 C02 H022 109.470 3.000
255 C30 C02 H021 109.470 3.000
255 H023 C02 H022 109.470 3.000
255 H023 C02 H021 109.470 3.000
255 H022 C02 H021 109.470 3.000
255 C30 C01 H013 109.470 3.000
255 C30 C01 H012 109.470 3.000
255 C30 C01 H011 109.470 3.000
255 H013 C01 H012 109.470 3.000
255 H013 C01 H011 109.470 3.000
255 H012 C01 H011 109.470 3.000
255 S31 C20 C12 120.000 3.000
255 S31 C20 C13 120.000 3.000
255 C12 C20 C13 120.000 3.000
255 C20 C12 H12 120.000 3.000
255 C20 C12 C10 120.000 3.000
255 H12 C12 C10 120.000 3.000
255 C12 C10 H10 120.000 3.000
255 C12 C10 C17 120.000 3.000
255 H10 C10 C17 120.000 3.000
255 C10 C17 C11 120.000 3.000
255 C10 C17 C18 120.000 3.000
255 C11 C17 C18 120.000 3.000
255 C17 C11 H11 120.000 3.000
255 C17 C11 C13 120.000 3.000
255 H11 C11 C13 120.000 3.000
255 C11 C13 H13 120.000 3.000
255 C11 C13 C20 120.000 3.000
255 H13 C13 C20 120.000 3.000
255 C17 C18 C16 120.000 3.000
255 C17 C18 C15 120.000 3.000
255 C16 C18 C15 120.000 3.000
255 C18 C16 H16 120.000 3.000
255 C18 C16 C29 120.000 3.000
255 H16 C16 C29 120.000 3.000
255 C16 C29 C28 120.000 3.000
255 C16 C29 C27 120.000 3.000
255 C28 C29 C27 120.000 3.000
255 C29 C28 N22 120.000 3.000
255 C29 C28 C14 120.000 3.000
255 N22 C28 C14 120.000 3.000
255 C28 N22 C15 120.000 3.000
255 N22 C15 H15 120.000 3.000
255 N22 C15 C18 120.000 3.000
255 H15 C15 C18 120.000 3.000
255 C29 C27 C09 120.000 3.000
255 C29 C27 N23 120.000 3.000
255 C09 C27 N23 120.000 3.000
255 C27 C09 H09 120.000 3.000
255 C27 C09 C06 120.000 3.000
255 H09 C09 C06 120.000 3.000
255 C09 C06 H06 120.000 3.000
255 C09 C06 C14 120.000 3.000
255 H06 C06 C14 120.000 3.000
255 C06 C14 H14 120.000 3.000
255 C06 C14 C28 120.000 3.000
255 H14 C14 C28 120.000 3.000
255 C27 N23 HN23 120.000 3.000
255 C27 N23 C19 120.000 3.000
255 HN23 N23 C19 120.000 3.000
255 N23 C19 C08 120.000 3.000
255 N23 C19 N21 120.000 3.000
255 C08 C19 N21 120.000 3.000
255 C19 C08 H08 120.000 3.000
255 C19 C08 C05 120.000 3.000
255 H08 C08 C05 120.000 3.000
255 C08 C05 H05 120.000 3.000
255 C08 C05 C04 120.000 3.000
255 H05 C05 C04 120.000 3.000
255 C05 C04 H04 120.000 3.000
255 C05 C04 C07 120.000 3.000
255 H04 C04 C07 120.000 3.000
255 C04 C07 H07 120.000 3.000
255 C04 C07 N21 120.000 3.000
255 H07 C07 N21 120.000 3.000
255 C07 N21 C19 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
255 var_1 O26 S31 N24 C30 -44.109 20.000 1
255 var_2 S31 N24 C30 C01 -54.637 20.000 1
255 var_3 N24 C30 C03 H031 60.031 20.000 1
255 var_4 N24 C30 C02 H021 52.135 20.000 1
255 var_5 N24 C30 C01 H011 72.070 20.000 1
255 var_6 O26 S31 C20 C12 6.105 20.000 1
255 CONST_1 S31 C20 C13 C11 180.000 0.000 0
255 CONST_2 S31 C20 C12 C10 180.000 0.000 0
255 CONST_3 C20 C12 C10 C17 0.000 0.000 0
255 CONST_4 C12 C10 C17 C18 180.000 0.000 0
255 CONST_5 C10 C17 C11 C13 0.000 0.000 0
255 CONST_6 C17 C11 C13 C20 0.000 0.000 0
255 CONST_7 C10 C17 C18 C16 0.000 0.000 0
255 CONST_8 C17 C18 C15 N22 180.000 0.000 0
255 CONST_9 C17 C18 C16 C29 180.000 0.000 0
255 CONST_10 C18 C16 C29 C27 180.000 0.000 0
255 CONST_11 C16 C29 C28 N22 0.000 0.000 0
255 CONST_12 C29 C28 C14 C06 0.000 0.000 0
255 CONST_13 C29 C28 N22 C15 0.000 0.000 0
255 CONST_14 C28 N22 C15 C18 0.000 0.000 0
255 CONST_15 C16 C29 C27 N23 0.000 0.000 0
255 CONST_16 C29 C27 C09 C06 0.000 0.000 0
255 CONST_17 C27 C09 C06 C14 0.000 0.000 0
255 CONST_18 C09 C06 C14 C28 0.000 0.000 0
255 var_7 C29 C27 N23 C19 -155.004 20.000 1
255 var_8 C27 N23 C19 C08 -176.924 20.000 1
255 CONST_19 N23 C19 N21 C07 180.000 0.000 0
255 CONST_20 N23 C19 C08 C05 180.000 0.000 0
255 CONST_21 C19 C08 C05 C04 0.000 0.000 0
255 CONST_22 C08 C05 C04 C07 0.000 0.000 0
255 CONST_23 C05 C04 C07 N21 0.000 0.000 0
255 CONST_24 C04 C07 N21 C19 0.000 0.000 0
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
255 chir_01 S31 O25 O26 N24 negativ
255 chir_02 C30 N24 C01 C02 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
255 plan-1 N24 0.020
255 plan-1 S31 0.020
255 plan-1 C30 0.020
255 plan-1 HN24 0.020
255 plan-2 C20 0.020
255 plan-2 S31 0.020
255 plan-2 C13 0.020
255 plan-2 C12 0.020
255 plan-2 C11 0.020
255 plan-2 C17 0.020
255 plan-2 C10 0.020
255 plan-2 H13 0.020
255 plan-2 H11 0.020
255 plan-2 C18 0.020
255 plan-2 H10 0.020
255 plan-2 H12 0.020
255 plan-3 C18 0.020
255 plan-3 C17 0.020
255 plan-3 C15 0.020
255 plan-3 C16 0.020
255 plan-3 N22 0.020
255 plan-3 H15 0.020
255 plan-3 C28 0.020
255 plan-3 C14 0.020
255 plan-3 C29 0.020
255 plan-3 C06 0.020
255 plan-3 C09 0.020
255 plan-3 C27 0.020
255 plan-3 H14 0.020
255 plan-3 H06 0.020
255 plan-3 H09 0.020
255 plan-3 N23 0.020
255 plan-3 H16 0.020
255 plan-3 HN23 0.020
255 plan-4 N23 0.020
255 plan-4 C27 0.020
255 plan-4 C19 0.020
255 plan-4 HN23 0.020
255 plan-5 C19 0.020
255 plan-5 N23 0.020
255 plan-5 N21 0.020
255 plan-5 C08 0.020
255 plan-5 C07 0.020
255 plan-5 C04 0.020
255 plan-5 C05 0.020
255 plan-5 H07 0.020
255 plan-5 H04 0.020
255 plan-5 H05 0.020
255 plan-5 H08 0.020
255 plan-5 HN23 0.020
# ------------------------------------------------------
|
