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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
HM5 HM5 '3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HM5
#
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
HM5 O2 O O 0.000 0.000 0.000 0.000
HM5 C10 C C 0.000 -0.846 -0.076 0.889
HM5 C11 C CT 0.000 -2.290 0.435 0.658
HM5 C14 C CH3 0.000 -2.427 1.020 -0.757
HM5 H143 H H 0.000 -2.309 0.249 -1.474
HM5 H142 H H 0.000 -3.385 1.460 -0.869
HM5 H141 H H 0.000 -1.682 1.759 -0.910
HM5 C13 C CH3 0.000 -3.297 -0.709 0.858
HM5 H133 H H 0.000 -4.284 -0.329 0.801
HM5 H132 H H 0.000 -3.158 -1.441 0.104
HM5 H131 H H 0.000 -3.146 -1.153 1.809
HM5 C12 C CH3 0.000 -2.609 1.546 1.676
HM5 H123 H H 0.000 -1.927 2.349 1.554
HM5 H122 H H 0.000 -3.597 1.899 1.521
HM5 H121 H H 0.000 -2.525 1.162 2.661
HM5 N4 N NH1 0.000 -0.649 -0.600 2.162
HM5 HN4 H H 0.000 -1.450 -0.588 2.777
HM5 C9 C CR6 0.000 0.542 -1.148 2.698
HM5 C8 C CR16 0.000 1.677 -1.194 1.915
HM5 H8 H H 0.000 1.660 -0.816 0.900
HM5 C7 C CR16 0.000 2.843 -1.733 2.448
HM5 H7 H H 0.000 3.753 -1.786 1.862
HM5 C6 C CR16 0.000 2.804 -2.201 3.752
HM5 H6 H H 0.000 3.711 -2.622 4.168
HM5 N3 N NRD6 0.000 1.703 -2.165 4.536
HM5 C5 C CR6 0.000 0.590 -1.635 3.983
HM5 C4 C C 0.000 -0.572 -1.616 4.862
HM5 O1 O O 0.000 -1.723 -1.728 4.420
HM5 N2 N NH1 0.000 -0.279 -1.501 6.229
HM5 HN2 H H 0.000 0.699 -1.415 6.464
HM5 C3 C CR5 0.000 -1.181 -1.492 7.323
HM5 S S S2 0.000 -0.438 -1.336 8.841
HM5 N1 N NRD5 0.000 -2.460 -1.589 7.250
HM5 C2 C CR15 0.000 -2.948 -1.537 8.541
HM5 H2 H H 0.000 -4.008 -1.598 8.759
HM5 C1 C CR15 0.000 -2.004 -1.401 9.537
HM5 H1 H H 0.000 -2.218 -1.343 10.597
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
HM5 O2 n/a C10 START
HM5 C10 O2 N4 .
HM5 C11 C10 C12 .
HM5 C14 C11 H141 .
HM5 H143 C14 . .
HM5 H142 C14 . .
HM5 H141 C14 . .
HM5 C13 C11 H131 .
HM5 H133 C13 . .
HM5 H132 C13 . .
HM5 H131 C13 . .
HM5 C12 C11 H121 .
HM5 H123 C12 . .
HM5 H122 C12 . .
HM5 H121 C12 . .
HM5 N4 C10 C9 .
HM5 HN4 N4 . .
HM5 C9 N4 C5 .
HM5 C8 C9 C7 .
HM5 H8 C8 . .
HM5 C7 C8 C6 .
HM5 H7 C7 . .
HM5 C6 C7 N3 .
HM5 H6 C6 . .
HM5 N3 C6 . .
HM5 C5 C9 C4 .
HM5 C4 C5 N2 .
HM5 O1 C4 . .
HM5 N2 C4 C3 .
HM5 HN2 N2 . .
HM5 C3 N2 N1 .
HM5 S C3 . .
HM5 N1 C3 C2 .
HM5 C2 N1 C1 .
HM5 H2 C2 . .
HM5 C1 C2 H1 .
HM5 H1 C1 . END
HM5 S C1 . ADD
HM5 N3 C5 . 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
HM5 S C3 single 1.745 0.020
HM5 S C1 single 1.745 0.020
HM5 N1 C3 double 1.350 0.020
HM5 C2 N1 single 1.350 0.020
HM5 N2 C4 single 1.330 0.020
HM5 C3 N2 single 1.350 0.020
HM5 HN2 N2 single 1.010 0.020
HM5 N3 C6 double 1.337 0.020
HM5 N3 C5 single 1.350 0.020
HM5 C9 N4 single 1.350 0.020
HM5 N4 C10 single 1.330 0.020
HM5 HN4 N4 single 1.010 0.020
HM5 C1 C2 double 1.380 0.020
HM5 H1 C1 single 1.083 0.020
HM5 H2 C2 single 1.083 0.020
HM5 C4 C5 single 1.500 0.020
HM5 O1 C4 double 1.220 0.020
HM5 C5 C9 double 1.487 0.020
HM5 C6 C7 single 1.390 0.020
HM5 H6 C6 single 1.083 0.020
HM5 C7 C8 double 1.390 0.020
HM5 H7 C7 single 1.083 0.020
HM5 C8 C9 single 1.390 0.020
HM5 H8 C8 single 1.083 0.020
HM5 C10 O2 double 1.220 0.020
HM5 C11 C10 single 1.507 0.020
HM5 C13 C11 single 1.524 0.020
HM5 C12 C11 single 1.524 0.020
HM5 C14 C11 single 1.524 0.020
HM5 H121 C12 single 1.059 0.020
HM5 H122 C12 single 1.059 0.020
HM5 H123 C12 single 1.059 0.020
HM5 H131 C13 single 1.059 0.020
HM5 H132 C13 single 1.059 0.020
HM5 H133 C13 single 1.059 0.020
HM5 H141 C14 single 1.059 0.020
HM5 H142 C14 single 1.059 0.020
HM5 H143 C14 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
HM5 O2 C10 C11 120.500 3.000
HM5 O2 C10 N4 123.000 3.000
HM5 C11 C10 N4 116.500 3.000
HM5 C10 C11 C14 109.470 3.000
HM5 C10 C11 C13 109.470 3.000
HM5 C10 C11 C12 109.470 3.000
HM5 C14 C11 C13 111.000 3.000
HM5 C14 C11 C12 111.000 3.000
HM5 C13 C11 C12 111.000 3.000
HM5 C11 C14 H143 109.470 3.000
HM5 C11 C14 H142 109.470 3.000
HM5 C11 C14 H141 109.470 3.000
HM5 H143 C14 H142 109.470 3.000
HM5 H143 C14 H141 109.470 3.000
HM5 H142 C14 H141 109.470 3.000
HM5 C11 C13 H133 109.470 3.000
HM5 C11 C13 H132 109.470 3.000
HM5 C11 C13 H131 109.470 3.000
HM5 H133 C13 H132 109.470 3.000
HM5 H133 C13 H131 109.470 3.000
HM5 H132 C13 H131 109.470 3.000
HM5 C11 C12 H123 109.470 3.000
HM5 C11 C12 H122 109.470 3.000
HM5 C11 C12 H121 109.470 3.000
HM5 H123 C12 H122 109.470 3.000
HM5 H123 C12 H121 109.470 3.000
HM5 H122 C12 H121 109.470 3.000
HM5 C10 N4 HN4 120.000 3.000
HM5 C10 N4 C9 120.000 3.000
HM5 HN4 N4 C9 120.000 3.000
HM5 N4 C9 C8 120.000 3.000
HM5 N4 C9 C5 120.000 3.000
HM5 C8 C9 C5 120.000 3.000
HM5 C9 C8 H8 120.000 3.000
HM5 C9 C8 C7 120.000 3.000
HM5 H8 C8 C7 120.000 3.000
HM5 C8 C7 H7 120.000 3.000
HM5 C8 C7 C6 120.000 3.000
HM5 H7 C7 C6 120.000 3.000
HM5 C7 C6 H6 120.000 3.000
HM5 C7 C6 N3 120.000 3.000
HM5 H6 C6 N3 120.000 3.000
HM5 C6 N3 C5 120.000 3.000
HM5 C9 C5 C4 120.000 3.000
HM5 C9 C5 N3 120.000 3.000
HM5 C4 C5 N3 120.000 3.000
HM5 C5 C4 O1 120.500 3.000
HM5 C5 C4 N2 120.000 3.000
HM5 O1 C4 N2 123.000 3.000
HM5 C4 N2 HN2 120.000 3.000
HM5 C4 N2 C3 120.000 3.000
HM5 HN2 N2 C3 120.000 3.000
HM5 N2 C3 S 108.000 3.000
HM5 N2 C3 N1 108.000 3.000
HM5 S C3 N1 108.000 3.000
HM5 C3 S C1 87.689 3.000
HM5 C3 N1 C2 108.000 3.000
HM5 N1 C2 H2 126.000 3.000
HM5 N1 C2 C1 108.000 3.000
HM5 H2 C2 C1 126.000 3.000
HM5 C2 C1 H1 126.000 3.000
HM5 C2 C1 S 108.000 3.000
HM5 H1 C1 S 108.000 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
HM5 var_1 O2 C10 C11 C12 -120.066 20.000 1
HM5 var_2 C10 C11 C14 H141 -53.958 20.000 1
HM5 var_3 C10 C11 C13 H131 53.958 20.000 1
HM5 var_4 C10 C11 C12 H121 -60.030 20.000 1
HM5 CONST_1 O2 C10 N4 C9 0.000 0.000 0
HM5 var_5 C10 N4 C9 C5 -179.914 20.000 1
HM5 CONST_2 N4 C9 C8 C7 180.000 0.000 0
HM5 CONST_3 C9 C8 C7 C6 0.000 0.000 0
HM5 CONST_4 C8 C7 C6 N3 0.000 0.000 0
HM5 CONST_5 C7 C6 N3 C5 0.000 0.000 0
HM5 CONST_6 C6 N3 C5 C9 0.000 0.000 0
HM5 CONST_7 N4 C9 C5 C4 0.000 0.000 0
HM5 var_6 C9 C5 C4 N2 -149.959 20.000 1
HM5 CONST_8 C5 C4 N2 C3 180.000 0.000 0
HM5 var_7 C4 N2 C3 N1 0.020 20.000 1
HM5 CONST_9 N2 C3 S C1 180.000 0.000 0
HM5 CONST_10 C3 S C1 C2 0.000 0.000 0
HM5 CONST_11 N2 C3 N1 C2 180.000 0.000 0
HM5 CONST_12 C3 N1 C2 C1 0.000 0.000 0
HM5 CONST_13 N1 C2 C1 S 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
HM5 chir_01 C11 C10 C12 C13 positiv
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
HM5 plan-1 N1 0.020
HM5 plan-1 C2 0.020
HM5 plan-1 C3 0.020
HM5 plan-1 S 0.020
HM5 plan-1 C1 0.020
HM5 plan-1 H1 0.020
HM5 plan-1 H2 0.020
HM5 plan-1 N2 0.020
HM5 plan-1 HN2 0.020
HM5 plan-2 N2 0.020
HM5 plan-2 C3 0.020
HM5 plan-2 C4 0.020
HM5 plan-2 HN2 0.020
HM5 plan-3 N3 0.020
HM5 plan-3 C5 0.020
HM5 plan-3 C6 0.020
HM5 plan-3 C7 0.020
HM5 plan-3 C8 0.020
HM5 plan-3 C9 0.020
HM5 plan-3 C4 0.020
HM5 plan-3 H6 0.020
HM5 plan-3 H7 0.020
HM5 plan-3 H8 0.020
HM5 plan-3 N4 0.020
HM5 plan-3 HN4 0.020
HM5 plan-4 N4 0.020
HM5 plan-4 C9 0.020
HM5 plan-4 C10 0.020
HM5 plan-4 HN4 0.020
HM5 plan-5 C4 0.020
HM5 plan-5 N2 0.020
HM5 plan-5 C5 0.020
HM5 plan-5 O1 0.020
HM5 plan-5 HN2 0.020
HM5 plan-6 C10 0.020
HM5 plan-6 N4 0.020
HM5 plan-6 C11 0.020
HM5 plan-6 O2 0.020
HM5 plan-6 HN4 0.020
# ------------------------------------------------------
|
