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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
M1C M1C '(3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEP' non-polymer 36 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M1C
#
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
M1C O14 O OH1 0.000 0.000 0.000 0.000
M1C H14 H H 0.000 -0.368 -0.877 -0.172
M1C C1 C CT 0.000 -1.055 0.963 0.017
M1C O8 O OH1 0.000 -0.511 2.260 0.271
M1C HO8 H H 0.000 -1.225 2.912 0.282
M1C C9 C CH2 0.000 -1.764 0.965 -1.338
M1C H91 H H 0.000 -2.571 1.700 -1.324
M1C H92 H H 0.000 -2.181 -0.026 -1.531
M1C N10 N NH1 0.000 -0.805 1.309 -2.395
M1C H10 H H 0.000 0.176 1.516 -2.274
M1C C11 C CH1 0.000 -1.547 1.293 -3.662
M1C H11 H H 0.000 -2.630 1.115 -3.596
M1C C12 C CH2 0.000 -0.834 0.727 -4.892
M1C H122 H H 0.000 -1.330 0.349 -5.788
M1C H121 H H 0.000 0.239 0.532 -4.962
M1C C13 C CH2 0.000 -1.073 2.232 -4.771
M1C H132 H H 0.000 -0.115 2.757 -4.784
M1C H131 H H 0.000 -1.684 2.573 -5.609
M1C C2 C CH1 0.000 -2.055 0.605 1.116
M1C H2 H H 0.000 -2.866 1.346 1.129
M1C N3 N NH2 0.000 -2.614 -0.728 0.855
M1C HN32 H H 0.000 -3.611 -0.847 0.721
M1C HN31 H H 0.000 -2.006 -1.538 0.809
M1C C4 C CH2 0.000 -1.344 0.604 2.471
M1C H41 H H 0.000 -0.928 1.595 2.664
M1C H42 H H 0.000 -0.537 -0.132 2.457
M1C C5 C CH2 0.000 -2.344 0.245 3.572
M1C H51 H H 0.000 -2.760 -0.745 3.376
M1C H52 H H 0.000 -3.151 0.981 3.583
M1C C6 C CH2 0.000 -1.635 0.243 4.927
M1C H61 H H 0.000 -1.219 1.234 5.120
M1C H62 H H 0.000 -0.828 -0.492 4.912
M1C C7 C CH3 0.000 -2.633 -0.115 6.028
M1C H73 H H 0.000 -3.418 0.598 6.043
M1C H72 H H 0.000 -3.038 -1.077 5.842
M1C H71 H H 0.000 -2.143 -0.116 6.967
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
M1C O14 n/a C1 START
M1C H14 O14 . .
M1C C1 O14 C2 .
M1C O8 C1 HO8 .
M1C HO8 O8 . .
M1C C9 C1 N10 .
M1C H91 C9 . .
M1C H92 C9 . .
M1C N10 C9 C11 .
M1C H10 N10 . .
M1C C11 N10 C13 .
M1C H11 C11 . .
M1C C12 C11 H121 .
M1C H122 C12 . .
M1C H121 C12 . .
M1C C13 C11 H131 .
M1C H132 C13 . .
M1C H131 C13 . .
M1C C2 C1 C4 .
M1C H2 C2 . .
M1C N3 C2 HN31 .
M1C HN32 N3 . .
M1C HN31 N3 . .
M1C C4 C2 C5 .
M1C H41 C4 . .
M1C H42 C4 . .
M1C C5 C4 C6 .
M1C H51 C5 . .
M1C H52 C5 . .
M1C C6 C5 C7 .
M1C H61 C6 . .
M1C H62 C6 . .
M1C C7 C6 H71 .
M1C H73 C7 . .
M1C H72 C7 . .
M1C H71 C7 . END
M1C C13 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
M1C C13 C12 single 1.524 0.020
M1C C13 C11 single 1.524 0.020
M1C H131 C13 single 1.092 0.020
M1C H132 C13 single 1.092 0.020
M1C C12 C11 single 1.524 0.020
M1C H121 C12 single 1.092 0.020
M1C H122 C12 single 1.092 0.020
M1C C11 N10 single 1.450 0.020
M1C H11 C11 single 1.099 0.020
M1C N3 C2 single 1.450 0.020
M1C HN31 N3 single 1.010 0.020
M1C HN32 N3 single 1.010 0.020
M1C C2 C1 single 1.524 0.020
M1C C4 C2 single 1.524 0.020
M1C H2 C2 single 1.099 0.020
M1C C9 C1 single 1.524 0.020
M1C O8 C1 single 1.432 0.020
M1C C1 O14 single 1.432 0.020
M1C N10 C9 single 1.450 0.020
M1C H91 C9 single 1.092 0.020
M1C H92 C9 single 1.092 0.020
M1C H10 N10 single 1.010 0.020
M1C HO8 O8 single 0.967 0.020
M1C H14 O14 single 0.967 0.020
M1C C5 C4 single 1.524 0.020
M1C H41 C4 single 1.092 0.020
M1C H42 C4 single 1.092 0.020
M1C C6 C5 single 1.524 0.020
M1C H51 C5 single 1.092 0.020
M1C H52 C5 single 1.092 0.020
M1C C7 C6 single 1.513 0.020
M1C H61 C6 single 1.092 0.020
M1C H62 C6 single 1.092 0.020
M1C H71 C7 single 1.059 0.020
M1C H72 C7 single 1.059 0.020
M1C H73 C7 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
M1C H14 O14 C1 109.470 3.000
M1C O14 C1 O8 109.470 3.000
M1C O14 C1 C9 109.470 3.000
M1C O14 C1 C2 109.470 3.000
M1C O8 C1 C9 109.470 3.000
M1C O8 C1 C2 109.470 3.000
M1C C9 C1 C2 111.000 3.000
M1C C1 O8 HO8 109.470 3.000
M1C C1 C9 H91 109.470 3.000
M1C C1 C9 H92 109.470 3.000
M1C C1 C9 N10 109.500 3.000
M1C H91 C9 H92 107.900 3.000
M1C H91 C9 N10 109.470 3.000
M1C H92 C9 N10 109.470 3.000
M1C C9 N10 H10 118.500 3.000
M1C C9 N10 C11 120.000 3.000
M1C H10 N10 C11 118.500 3.000
M1C N10 C11 H11 108.550 3.000
M1C N10 C11 C12 110.000 3.000
M1C N10 C11 C13 110.000 3.000
M1C H11 C11 C12 108.340 3.000
M1C H11 C11 C13 108.340 3.000
M1C C12 C11 C13 60.000 3.000
M1C C11 C12 H122 109.470 3.000
M1C C11 C12 H121 109.470 3.000
M1C C11 C12 C13 60.000 3.000
M1C H122 C12 H121 107.900 3.000
M1C H122 C12 C13 109.470 3.000
M1C H121 C12 C13 109.470 3.000
M1C C11 C13 H132 109.470 3.000
M1C C11 C13 H131 109.470 3.000
M1C C11 C13 C12 60.000 3.000
M1C H132 C13 H131 107.900 3.000
M1C H132 C13 C12 109.470 3.000
M1C H131 C13 C12 109.470 3.000
M1C C1 C2 H2 108.340 3.000
M1C C1 C2 N3 109.500 3.000
M1C C1 C2 C4 111.000 3.000
M1C H2 C2 N3 109.470 3.000
M1C H2 C2 C4 108.340 3.000
M1C N3 C2 C4 109.470 3.000
M1C C2 N3 HN32 120.000 3.000
M1C C2 N3 HN31 120.000 3.000
M1C HN32 N3 HN31 120.000 3.000
M1C C2 C4 H41 109.470 3.000
M1C C2 C4 H42 109.470 3.000
M1C C2 C4 C5 111.000 3.000
M1C H41 C4 H42 107.900 3.000
M1C H41 C4 C5 109.470 3.000
M1C H42 C4 C5 109.470 3.000
M1C C4 C5 H51 109.470 3.000
M1C C4 C5 H52 109.470 3.000
M1C C4 C5 C6 111.000 3.000
M1C H51 C5 H52 107.900 3.000
M1C H51 C5 C6 109.470 3.000
M1C H52 C5 C6 109.470 3.000
M1C C5 C6 H61 109.470 3.000
M1C C5 C6 H62 109.470 3.000
M1C C5 C6 C7 111.000 3.000
M1C H61 C6 H62 107.900 3.000
M1C H61 C6 C7 109.470 3.000
M1C H62 C6 C7 109.470 3.000
M1C C6 C7 H73 109.470 3.000
M1C C6 C7 H72 109.470 3.000
M1C C6 C7 H71 109.470 3.000
M1C H73 C7 H72 109.470 3.000
M1C H73 C7 H71 109.470 3.000
M1C H72 C7 H71 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
M1C var_1 H14 O14 C1 C2 60.021 20.000 1
M1C var_2 O14 C1 O8 HO8 179.998 20.000 1
M1C var_3 O14 C1 C9 N10 -59.970 20.000 1
M1C var_4 C1 C9 N10 C11 -179.999 20.000 3
M1C var_5 C9 N10 C11 C13 150.011 20.000 3
M1C var_6 N10 C11 C12 C13 -107.555 20.000 3
M1C var_7 N10 C11 C13 C12 107.471 20.000 3
M1C var_8 O14 C1 C2 C4 60.003 20.000 1
M1C var_9 C1 C2 N3 HN31 60.002 20.000 1
M1C var_10 C1 C2 C4 C5 -180.000 20.000 3
M1C var_11 C2 C4 C5 C6 179.976 20.000 3
M1C var_12 C4 C5 C6 C7 -179.993 20.000 3
M1C var_13 C5 C6 C7 H71 -179.978 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
M1C chir_01 C11 C13 C12 N10 negativ
M1C chir_02 C2 N3 C1 C4 positiv
M1C chir_03 C1 C2 C9 O8 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
M1C plan-1 N3 0.020
M1C plan-1 C2 0.020
M1C plan-1 HN31 0.020
M1C plan-1 HN32 0.020
M1C plan-2 N10 0.020
M1C plan-2 C11 0.020
M1C plan-2 C9 0.020
M1C plan-2 H10 0.020
# ------------------------------------------------------
|
