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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
002 002 'N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-' non-polymer 66 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_002
#
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
002 O5 O OC -0.500 0.000 0.000 0.000
002 C11 C C 0.000 -1.185 0.273 -0.292
002 O1 O OC -0.500 -1.623 1.431 -0.111
002 C7 C CH1 0.000 -2.085 -0.792 -0.864
002 H7 H H 0.000 -2.173 -1.621 -0.148
002 C8 C CH2 0.000 -1.491 -1.312 -2.175
002 H81 H H 0.000 -0.476 -1.672 -1.997
002 H82 H H 0.000 -1.466 -0.503 -2.908
002 C13 C CH1 0.000 -2.355 -2.458 -2.706
002 H13 H H 0.000 -3.402 -2.128 -2.771
002 C21 C CH3 0.000 -2.256 -3.654 -1.758
002 H213 H H 0.000 -2.854 -4.448 -2.125
002 H212 H H 0.000 -1.248 -3.974 -1.696
002 H211 H H 0.000 -2.596 -3.373 -0.795
002 C20 C CH3 0.000 -1.862 -2.866 -4.096
002 H203 H H 0.000 -2.008 -2.065 -4.774
002 H202 H H 0.000 -0.830 -3.103 -4.050
002 H201 H H 0.000 -2.403 -3.713 -4.430
002 N2 N NH1 0.000 -3.411 -0.225 -1.119
002 HN2 H H 0.000 -3.643 0.124 -2.038
002 C6 C C 0.000 -4.323 -0.169 -0.128
002 O6 O O 0.000 -4.016 -0.498 0.998
002 C1 C CH1 0.000 -5.725 0.303 -0.419
002 H1 H H 0.000 -6.099 -0.195 -1.324
002 C2 C CH1 0.000 -5.718 1.818 -0.636
002 H2 H H 0.000 -6.750 2.174 -0.760
002 C12 C CH3 0.000 -5.084 2.504 0.575
002 H123 H H 0.000 -5.591 2.206 1.457
002 H122 H H 0.000 -4.064 2.228 0.645
002 H121 H H 0.000 -5.158 3.555 0.465
002 C3 C CH2 0.000 -4.910 2.149 -1.892
002 H31 H H 0.000 -3.920 1.695 -1.817
002 H32 H H 0.000 -4.806 3.233 -1.981
002 C4 C CH3 0.000 -5.633 1.602 -3.124
002 H43 H H 0.000 -5.653 0.543 -3.085
002 H42 H H 0.000 -6.627 1.970 -3.147
002 H41 H H 0.000 -5.125 1.910 -4.002
002 N3 N NH1 0.000 -6.595 -0.024 0.713
002 HN3 H H 0.000 -6.210 -0.088 1.645
002 C5 C C 0.000 -7.910 -0.240 0.511
002 O4 O O 0.000 -8.357 -0.255 -0.616
002 C22 C CH1 0.000 -8.826 -0.463 1.688
002 H22 H H 0.000 -8.494 -1.348 2.248
002 C10 C CH2 0.000 -8.788 0.763 2.603
002 H101 H H 0.000 -7.786 0.872 3.023
002 H102 H H 0.000 -9.509 0.633 3.413
002 C9 C C 0.000 -9.138 1.994 1.809
002 O3 O O 0.000 -9.412 1.898 0.631
002 N1 N NH1 0.000 -9.148 3.201 2.406
002 HN1 H H 0.000 -8.921 3.281 3.387
002 O2 O OH1 0.000 -9.477 4.359 1.660
002 HO2 H H 0.000 -9.486 5.232 2.086
002 C23 C CH2 0.000 -10.255 -0.682 1.187
002 H231 H H 0.000 -10.261 -1.484 0.445
002 H232 H H 0.000 -10.626 0.238 0.730
002 C14 C CR6 0.000 -11.140 -1.061 2.346
002 C19 C CR16 0.000 -11.211 -2.377 2.761
002 H19 H H 0.000 -10.632 -3.137 2.252
002 C18 C CR16 0.000 -12.020 -2.724 3.827
002 H18 H H 0.000 -12.070 -3.755 4.156
002 C17 C CR16 0.000 -12.766 -1.755 4.472
002 H17 H H 0.000 -13.403 -2.027 5.305
002 C16 C CR16 0.000 -12.699 -0.440 4.054
002 H16 H H 0.000 -13.283 0.320 4.560
002 C15 C CR16 0.000 -11.887 -0.092 2.991
002 H15 H H 0.000 -11.835 0.939 2.663
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
002 O5 n/a C11 START
002 C11 O5 C7 .
002 O1 C11 . .
002 C7 C11 N2 .
002 H7 C7 . .
002 C8 C7 C13 .
002 H81 C8 . .
002 H82 C8 . .
002 C13 C8 C20 .
002 H13 C13 . .
002 C21 C13 H211 .
002 H213 C21 . .
002 H212 C21 . .
002 H211 C21 . .
002 C20 C13 H201 .
002 H203 C20 . .
002 H202 C20 . .
002 H201 C20 . .
002 N2 C7 C6 .
002 HN2 N2 . .
002 C6 N2 C1 .
002 O6 C6 . .
002 C1 C6 N3 .
002 H1 C1 . .
002 C2 C1 C3 .
002 H2 C2 . .
002 C12 C2 H121 .
002 H123 C12 . .
002 H122 C12 . .
002 H121 C12 . .
002 C3 C2 C4 .
002 H31 C3 . .
002 H32 C3 . .
002 C4 C3 H41 .
002 H43 C4 . .
002 H42 C4 . .
002 H41 C4 . .
002 N3 C1 C5 .
002 HN3 N3 . .
002 C5 N3 C22 .
002 O4 C5 . .
002 C22 C5 C23 .
002 H22 C22 . .
002 C10 C22 C9 .
002 H101 C10 . .
002 H102 C10 . .
002 C9 C10 N1 .
002 O3 C9 . .
002 N1 C9 O2 .
002 HN1 N1 . .
002 O2 N1 HO2 .
002 HO2 O2 . .
002 C23 C22 C14 .
002 H231 C23 . .
002 H232 C23 . .
002 C14 C23 C19 .
002 C19 C14 C18 .
002 H19 C19 . .
002 C18 C19 C17 .
002 H18 C18 . .
002 C17 C18 C16 .
002 H17 C17 . .
002 C16 C17 C15 .
002 H16 C16 . .
002 C15 C16 H15 .
002 H15 C15 . END
002 C14 C15 . 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
002 C2 C1 single 1.524 0.020
002 C1 C6 single 1.500 0.020
002 N3 C1 single 1.450 0.020
002 H1 C1 single 1.099 0.020
002 C3 C2 single 1.524 0.020
002 C12 C2 single 1.524 0.020
002 H2 C2 single 1.099 0.020
002 C4 C3 single 1.513 0.020
002 H31 C3 single 1.092 0.020
002 H32 C3 single 1.092 0.020
002 H41 C4 single 1.059 0.020
002 H42 C4 single 1.059 0.020
002 H43 C4 single 1.059 0.020
002 C5 N3 single 1.330 0.020
002 C22 C5 single 1.500 0.020
002 O4 C5 double 1.220 0.020
002 O6 C6 double 1.220 0.020
002 C6 N2 single 1.330 0.020
002 C8 C7 single 1.524 0.020
002 C7 C11 single 1.500 0.020
002 N2 C7 single 1.450 0.020
002 H7 C7 single 1.099 0.020
002 C13 C8 single 1.524 0.020
002 H81 C8 single 1.092 0.020
002 H82 C8 single 1.092 0.020
002 C9 C10 single 1.510 0.020
002 N1 C9 single 1.330 0.020
002 O3 C9 double 1.220 0.020
002 C10 C22 single 1.524 0.020
002 H101 C10 single 1.092 0.020
002 H102 C10 single 1.092 0.020
002 O1 C11 deloc 1.250 0.020
002 C11 O5 deloc 1.250 0.020
002 H121 C12 single 1.059 0.020
002 H122 C12 single 1.059 0.020
002 H123 C12 single 1.059 0.020
002 HN3 N3 single 1.010 0.020
002 O2 N1 single 1.392 0.020
002 HO2 O2 single 0.967 0.020
002 C20 C13 single 1.524 0.020
002 C21 C13 single 1.524 0.020
002 H13 C13 single 1.099 0.020
002 H201 C20 single 1.059 0.020
002 H202 C20 single 1.059 0.020
002 H203 C20 single 1.059 0.020
002 H211 C21 single 1.059 0.020
002 H212 C21 single 1.059 0.020
002 H213 C21 single 1.059 0.020
002 HN1 N1 single 1.010 0.020
002 C23 C22 single 1.524 0.020
002 H22 C22 single 1.099 0.020
002 C14 C23 single 1.511 0.020
002 H231 C23 single 1.092 0.020
002 H232 C23 single 1.092 0.020
002 HN2 N2 single 1.010 0.020
002 C14 C15 double 1.390 0.020
002 C19 C14 single 1.390 0.020
002 C15 C16 single 1.390 0.020
002 H15 C15 single 1.083 0.020
002 C16 C17 double 1.390 0.020
002 H16 C16 single 1.083 0.020
002 C17 C18 single 1.390 0.020
002 H17 C17 single 1.083 0.020
002 C18 C19 double 1.390 0.020
002 H18 C18 single 1.083 0.020
002 H19 C19 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
002 O5 C11 O1 123.000 3.000
002 O5 C11 C7 118.500 3.000
002 O1 C11 C7 118.500 3.000
002 C11 C7 H7 108.810 3.000
002 C11 C7 C8 109.470 3.000
002 C11 C7 N2 111.600 3.000
002 H7 C7 C8 108.340 3.000
002 H7 C7 N2 108.550 3.000
002 C8 C7 N2 110.000 3.000
002 C7 C8 H81 109.470 3.000
002 C7 C8 H82 109.470 3.000
002 C7 C8 C13 111.000 3.000
002 H81 C8 H82 107.900 3.000
002 H81 C8 C13 109.470 3.000
002 H82 C8 C13 109.470 3.000
002 C8 C13 H13 108.340 3.000
002 C8 C13 C21 111.000 3.000
002 C8 C13 C20 111.000 3.000
002 H13 C13 C21 108.340 3.000
002 H13 C13 C20 108.340 3.000
002 C21 C13 C20 111.000 3.000
002 C13 C21 H213 109.470 3.000
002 C13 C21 H212 109.470 3.000
002 C13 C21 H211 109.470 3.000
002 H213 C21 H212 109.470 3.000
002 H213 C21 H211 109.470 3.000
002 H212 C21 H211 109.470 3.000
002 C13 C20 H203 109.470 3.000
002 C13 C20 H202 109.470 3.000
002 C13 C20 H201 109.470 3.000
002 H203 C20 H202 109.470 3.000
002 H203 C20 H201 109.470 3.000
002 H202 C20 H201 109.470 3.000
002 C7 N2 HN2 118.500 3.000
002 C7 N2 C6 121.500 3.000
002 HN2 N2 C6 120.000 3.000
002 N2 C6 O6 123.000 3.000
002 N2 C6 C1 116.500 3.000
002 O6 C6 C1 120.500 3.000
002 C6 C1 H1 108.810 3.000
002 C6 C1 C2 109.470 3.000
002 C6 C1 N3 111.600 3.000
002 H1 C1 C2 108.340 3.000
002 H1 C1 N3 108.550 3.000
002 C2 C1 N3 110.000 3.000
002 C1 C2 H2 108.340 3.000
002 C1 C2 C12 111.000 3.000
002 C1 C2 C3 111.000 3.000
002 H2 C2 C12 108.340 3.000
002 H2 C2 C3 108.340 3.000
002 C12 C2 C3 111.000 3.000
002 C2 C12 H123 109.470 3.000
002 C2 C12 H122 109.470 3.000
002 C2 C12 H121 109.470 3.000
002 H123 C12 H122 109.470 3.000
002 H123 C12 H121 109.470 3.000
002 H122 C12 H121 109.470 3.000
002 C2 C3 H31 109.470 3.000
002 C2 C3 H32 109.470 3.000
002 C2 C3 C4 111.000 3.000
002 H31 C3 H32 107.900 3.000
002 H31 C3 C4 109.470 3.000
002 H32 C3 C4 109.470 3.000
002 C3 C4 H43 109.470 3.000
002 C3 C4 H42 109.470 3.000
002 C3 C4 H41 109.470 3.000
002 H43 C4 H42 109.470 3.000
002 H43 C4 H41 109.470 3.000
002 H42 C4 H41 109.470 3.000
002 C1 N3 HN3 118.500 3.000
002 C1 N3 C5 121.500 3.000
002 HN3 N3 C5 120.000 3.000
002 N3 C5 O4 123.000 3.000
002 N3 C5 C22 116.500 3.000
002 O4 C5 C22 120.500 3.000
002 C5 C22 H22 108.810 3.000
002 C5 C22 C10 109.470 3.000
002 C5 C22 C23 109.470 3.000
002 H22 C22 C10 108.340 3.000
002 H22 C22 C23 108.340 3.000
002 C10 C22 C23 109.470 3.000
002 C22 C10 H101 109.470 3.000
002 C22 C10 H102 109.470 3.000
002 C22 C10 C9 109.470 3.000
002 H101 C10 H102 107.900 3.000
002 H101 C10 C9 109.470 3.000
002 H102 C10 C9 109.470 3.000
002 C10 C9 O3 120.500 3.000
002 C10 C9 N1 116.500 3.000
002 O3 C9 N1 123.000 3.000
002 C9 N1 HN1 120.000 3.000
002 C9 N1 O2 120.000 3.000
002 HN1 N1 O2 120.200 3.000
002 N1 O2 HO2 120.000 3.000
002 C22 C23 H231 109.470 3.000
002 C22 C23 H232 109.470 3.000
002 C22 C23 C14 109.470 3.000
002 H231 C23 H232 107.900 3.000
002 H231 C23 C14 109.470 3.000
002 H232 C23 C14 109.470 3.000
002 C23 C14 C19 120.000 3.000
002 C23 C14 C15 120.000 3.000
002 C19 C14 C15 120.000 3.000
002 C14 C19 H19 120.000 3.000
002 C14 C19 C18 120.000 3.000
002 H19 C19 C18 120.000 3.000
002 C19 C18 H18 120.000 3.000
002 C19 C18 C17 120.000 3.000
002 H18 C18 C17 120.000 3.000
002 C18 C17 H17 120.000 3.000
002 C18 C17 C16 120.000 3.000
002 H17 C17 C16 120.000 3.000
002 C17 C16 H16 120.000 3.000
002 C17 C16 C15 120.000 3.000
002 H16 C16 C15 120.000 3.000
002 C16 C15 H15 120.000 3.000
002 C16 C15 C14 120.000 3.000
002 H15 C15 C14 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
002 var_1 O5 C11 C7 N2 -179.972 20.000 3
002 var_2 C11 C7 C8 C13 176.207 20.000 3
002 var_3 C7 C8 C13 C20 173.269 20.000 3
002 var_4 C8 C13 C21 H211 59.968 20.000 3
002 var_5 C8 C13 C20 H201 175.113 20.000 3
002 var_6 C11 C7 N2 C6 -84.981 20.000 3
002 CONST_1 C7 N2 C6 C1 180.000 0.000 0
002 var_7 N2 C6 C1 N3 166.558 20.000 3
002 var_8 C6 C1 C2 C3 64.975 20.000 3
002 var_9 C1 C2 C12 H121 -174.940 20.000 3
002 var_10 C1 C2 C3 C4 66.558 20.000 3
002 var_11 C2 C3 C4 H41 174.596 20.000 3
002 var_12 C6 C1 N3 C5 -151.776 20.000 3
002 CONST_2 C1 N3 C5 C22 180.000 0.000 0
002 var_13 N3 C5 C22 C23 -179.961 20.000 3
002 var_14 C5 C22 C10 C9 55.597 20.000 3
002 var_15 C22 C10 C9 N1 -178.954 20.000 3
002 CONST_3 C10 C9 N1 O2 180.000 0.000 0
002 var_16 C9 N1 O2 HO2 179.992 20.000 1
002 var_17 C5 C22 C23 C14 173.567 20.000 3
002 var_18 C22 C23 C14 C19 -84.330 20.000 2
002 CONST_4 C23 C14 C15 C16 180.000 0.000 0
002 CONST_5 C23 C14 C19 C18 180.000 0.000 0
002 CONST_6 C14 C19 C18 C17 0.000 0.000 0
002 CONST_7 C19 C18 C17 C16 0.000 0.000 0
002 CONST_8 C18 C17 C16 C15 0.000 0.000 0
002 CONST_9 C17 C16 C15 C14 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
002 chir_01 C1 C2 C6 N3 negativ
002 chir_02 C2 C1 C3 C12 positiv
002 chir_03 C7 C8 C11 N2 negativ
002 chir_04 C13 C8 C20 C21 negativ
002 chir_05 C22 C5 C10 C23 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
002 plan-1 C5 0.020
002 plan-1 N3 0.020
002 plan-1 C22 0.020
002 plan-1 O4 0.020
002 plan-1 HN3 0.020
002 plan-2 C6 0.020
002 plan-2 C1 0.020
002 plan-2 O6 0.020
002 plan-2 N2 0.020
002 plan-2 HN2 0.020
002 plan-3 C9 0.020
002 plan-3 C10 0.020
002 plan-3 N1 0.020
002 plan-3 O3 0.020
002 plan-3 HN1 0.020
002 plan-4 C11 0.020
002 plan-4 C7 0.020
002 plan-4 O1 0.020
002 plan-4 O5 0.020
002 plan-5 N3 0.020
002 plan-5 C1 0.020
002 plan-5 C5 0.020
002 plan-5 HN3 0.020
002 plan-6 N1 0.020
002 plan-6 C9 0.020
002 plan-6 O2 0.020
002 plan-6 HN1 0.020
002 plan-7 N2 0.020
002 plan-7 C6 0.020
002 plan-7 C7 0.020
002 plan-7 HN2 0.020
002 plan-8 C14 0.020
002 plan-8 C23 0.020
002 plan-8 C15 0.020
002 plan-8 C19 0.020
002 plan-8 C16 0.020
002 plan-8 C17 0.020
002 plan-8 C18 0.020
002 plan-8 H15 0.020
002 plan-8 H16 0.020
002 plan-8 H17 0.020
002 plan-8 H18 0.020
002 plan-8 H19 0.020
# ------------------------------------------------------
|
