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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
MMR MMR 'N-((2R,3R,4S,6S)-6-(HYDROXYMETHYL)-2' non-polymer 40 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMR
#
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
MMR O11 O O 0.000 0.000 0.000 0.000
MMR C11 C C1 0.000 -0.752 0.476 -0.817
MMR H11 H H 0.000 -0.519 0.411 -1.866
MMR C10 C CH1 0.000 -2.016 1.162 -0.366
MMR H10 H H 0.000 -2.079 1.130 0.731
MMR C12 C CH3 0.000 -2.000 2.619 -0.833
MMR H123 H H 0.000 -1.162 3.116 -0.417
MMR H122 H H 0.000 -1.938 2.652 -1.890
MMR H121 H H 0.000 -2.888 3.102 -0.517
MMR O3 O O2 0.000 -3.147 0.494 -0.929
MMR C3 C CH1 0.000 -4.323 0.563 -0.122
MMR H3 H H 0.000 -4.039 0.625 0.938
MMR C2 C CH1 0.000 -5.177 -0.688 -0.351
MMR H2 H H 0.000 -5.418 -0.778 -1.420
MMR N2 N NH1 0.000 -4.434 -1.873 0.085
MMR HN2 H H 0.000 -3.707 -1.786 0.781
MMR C8 C C 0.000 -4.721 -3.080 -0.442
MMR O8 O O 0.000 -5.594 -3.185 -1.277
MMR C9 C CH3 0.000 -3.957 -4.299 0.007
MMR H93 H H 0.000 -3.906 -4.998 -0.787
MMR H92 H H 0.000 -2.976 -4.018 0.292
MMR H91 H H 0.000 -4.450 -4.741 0.834
MMR C4 C CH2 0.000 -5.139 1.801 -0.508
MMR H41 H H 0.000 -5.377 1.765 -1.573
MMR H42 H H 0.000 -4.558 2.702 -0.297
MMR C5 C CH1 0.000 -6.434 1.824 0.307
MMR H5 H H 0.000 -6.194 1.904 1.376
MMR C6 C CH2 0.000 -7.283 3.025 -0.117
MMR H61 H H 0.000 -7.596 2.899 -1.156
MMR H62 H H 0.000 -6.692 3.938 -0.024
MMR O6 O OH1 0.000 -8.436 3.114 0.722
MMR HO6 H H 0.000 -8.972 3.872 0.453
MMR O5 O O2 0.000 -7.165 0.619 0.070
MMR C1 C CH1 0.000 -6.471 -0.570 0.457
MMR H1 H H 0.000 -6.231 -0.521 1.529
MMR O1 O O2 0.000 -7.297 -1.708 0.205
MMR C7 C CH3 0.000 -8.484 -1.753 0.998
MMR H73 H H 0.000 -8.223 -1.779 2.024
MMR H72 H H 0.000 -9.071 -0.892 0.806
MMR H71 H H 0.000 -9.041 -2.620 0.753
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
MMR O11 n/a C11 START
MMR C11 O11 C10 .
MMR H11 C11 . .
MMR C10 C11 O3 .
MMR H10 C10 . .
MMR C12 C10 H121 .
MMR H123 C12 . .
MMR H122 C12 . .
MMR H121 C12 . .
MMR O3 C10 C3 .
MMR C3 O3 C4 .
MMR H3 C3 . .
MMR C2 C3 N2 .
MMR H2 C2 . .
MMR N2 C2 C8 .
MMR HN2 N2 . .
MMR C8 N2 C9 .
MMR O8 C8 . .
MMR C9 C8 H91 .
MMR H93 C9 . .
MMR H92 C9 . .
MMR H91 C9 . .
MMR C4 C3 C5 .
MMR H41 C4 . .
MMR H42 C4 . .
MMR C5 C4 O5 .
MMR H5 C5 . .
MMR C6 C5 O6 .
MMR H61 C6 . .
MMR H62 C6 . .
MMR O6 C6 HO6 .
MMR HO6 O6 . .
MMR O5 C5 C1 .
MMR C1 O5 O1 .
MMR H1 C1 . .
MMR O1 C1 C7 .
MMR C7 O1 H71 .
MMR H73 C7 . .
MMR H72 C7 . .
MMR H71 C7 . END
MMR C1 C2 . 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
MMR O1 C1 single 1.426 0.020
MMR C1 C2 single 1.524 0.020
MMR C1 O5 single 1.426 0.020
MMR H1 C1 single 1.099 0.020
MMR N2 C2 single 1.450 0.020
MMR C2 C3 single 1.524 0.020
MMR H2 C2 single 1.099 0.020
MMR C3 O3 single 1.426 0.020
MMR C4 C3 single 1.524 0.020
MMR H3 C3 single 1.099 0.020
MMR C5 C4 single 1.524 0.020
MMR H41 C4 single 1.092 0.020
MMR H42 C4 single 1.092 0.020
MMR O5 C5 single 1.426 0.020
MMR C6 C5 single 1.524 0.020
MMR H5 C5 single 1.099 0.020
MMR O6 C6 single 1.432 0.020
MMR H61 C6 single 1.092 0.020
MMR H62 C6 single 1.092 0.020
MMR C7 O1 single 1.426 0.020
MMR H71 C7 single 1.059 0.020
MMR H72 C7 single 1.059 0.020
MMR H73 C7 single 1.059 0.020
MMR O3 C10 single 1.426 0.020
MMR HO6 O6 single 0.967 0.020
MMR C8 N2 single 1.330 0.020
MMR HN2 N2 single 1.010 0.020
MMR C9 C8 single 1.500 0.020
MMR O8 C8 double 1.220 0.020
MMR H91 C9 single 1.059 0.020
MMR H92 C9 single 1.059 0.020
MMR H93 C9 single 1.059 0.020
MMR C12 C10 single 1.524 0.020
MMR C10 C11 single 1.510 0.020
MMR H10 C10 single 1.099 0.020
MMR H121 C12 single 1.059 0.020
MMR H122 C12 single 1.059 0.020
MMR H123 C12 single 1.059 0.020
MMR C11 O11 double 1.220 0.020
MMR H11 C11 single 1.077 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
MMR O11 C11 H11 123.000 3.000
MMR O11 C11 C10 120.500 3.000
MMR H11 C11 C10 120.000 3.000
MMR C11 C10 H10 108.810 3.000
MMR C11 C10 C12 109.470 3.000
MMR C11 C10 O3 109.500 3.000
MMR H10 C10 C12 108.340 3.000
MMR H10 C10 O3 109.470 3.000
MMR C12 C10 O3 109.470 3.000
MMR C10 C12 H123 109.470 3.000
MMR C10 C12 H122 109.470 3.000
MMR C10 C12 H121 109.470 3.000
MMR H123 C12 H122 109.470 3.000
MMR H123 C12 H121 109.470 3.000
MMR H122 C12 H121 109.470 3.000
MMR C10 O3 C3 111.800 3.000
MMR O3 C3 H3 109.470 3.000
MMR O3 C3 C2 109.470 3.000
MMR O3 C3 C4 109.470 3.000
MMR H3 C3 C2 108.340 3.000
MMR H3 C3 C4 108.340 3.000
MMR C2 C3 C4 111.000 3.000
MMR C3 C2 H2 108.340 3.000
MMR C3 C2 N2 110.000 3.000
MMR C3 C2 C1 111.000 3.000
MMR H2 C2 N2 108.550 3.000
MMR H2 C2 C1 108.340 3.000
MMR N2 C2 C1 110.000 3.000
MMR C2 N2 HN2 118.500 3.000
MMR C2 N2 C8 121.500 3.000
MMR HN2 N2 C8 120.000 3.000
MMR N2 C8 O8 123.000 3.000
MMR N2 C8 C9 116.500 3.000
MMR O8 C8 C9 123.000 3.000
MMR C8 C9 H93 109.470 3.000
MMR C8 C9 H92 109.470 3.000
MMR C8 C9 H91 109.470 3.000
MMR H93 C9 H92 109.470 3.000
MMR H93 C9 H91 109.470 3.000
MMR H92 C9 H91 109.470 3.000
MMR C3 C4 H41 109.470 3.000
MMR C3 C4 H42 109.470 3.000
MMR C3 C4 C5 111.000 3.000
MMR H41 C4 H42 107.900 3.000
MMR H41 C4 C5 109.470 3.000
MMR H42 C4 C5 109.470 3.000
MMR C4 C5 H5 108.340 3.000
MMR C4 C5 C6 109.470 3.000
MMR C4 C5 O5 109.470 3.000
MMR H5 C5 C6 108.340 3.000
MMR H5 C5 O5 109.470 3.000
MMR C6 C5 O5 109.470 3.000
MMR C5 C6 H61 109.470 3.000
MMR C5 C6 H62 109.470 3.000
MMR C5 C6 O6 109.470 3.000
MMR H61 C6 H62 107.900 3.000
MMR H61 C6 O6 109.470 3.000
MMR H62 C6 O6 109.470 3.000
MMR C6 O6 HO6 109.470 3.000
MMR C5 O5 C1 111.800 3.000
MMR O5 C1 H1 109.470 3.000
MMR O5 C1 O1 109.470 3.000
MMR O5 C1 C2 109.470 3.000
MMR H1 C1 O1 109.470 3.000
MMR H1 C1 C2 108.340 3.000
MMR O1 C1 C2 109.470 3.000
MMR C1 O1 C7 111.800 3.000
MMR O1 C7 H73 109.470 3.000
MMR O1 C7 H72 109.470 3.000
MMR O1 C7 H71 109.470 3.000
MMR H73 C7 H72 109.470 3.000
MMR H73 C7 H71 109.470 3.000
MMR 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
MMR var_1 O11 C11 C10 O3 -119.969 20.000 1
MMR var_2 C11 C10 C12 H121 179.974 20.000 3
MMR var_3 C11 C10 O3 C3 150.026 20.000 1
MMR var_4 C10 O3 C3 C4 90.425 20.000 1
MMR var_5 O3 C3 C2 N2 60.000 20.000 3
MMR var_6 C3 C2 N2 C8 -155.288 20.000 3
MMR CONST_1 C2 N2 C8 C9 180.000 0.000 0
MMR var_7 N2 C8 C9 H91 90.024 20.000 1
MMR var_8 O3 C3 C4 C5 180.000 20.000 3
MMR var_9 C3 C4 C5 O5 -60.000 20.000 3
MMR var_10 C4 C5 C6 O6 -174.979 20.000 3
MMR var_11 C5 C6 O6 HO6 -179.976 20.000 1
MMR var_12 C4 C5 O5 C1 60.000 20.000 1
MMR var_13 C5 O5 C1 O1 180.000 20.000 1
MMR var_14 O5 C1 C2 C3 60.000 20.000 3
MMR var_15 O5 C1 O1 C7 -65.066 20.000 1
MMR var_16 C1 O1 C7 H71 179.944 20.000 1
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
MMR chir_01 C1 C2 O1 O5 positiv
MMR chir_02 C2 C1 C3 N2 negativ
MMR chir_03 C3 C2 C4 O3 positiv
MMR chir_04 C5 C4 C6 O5 negativ
MMR chir_05 C10 O3 C12 C11 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
MMR plan-1 N2 0.020
MMR plan-1 C2 0.020
MMR plan-1 C8 0.020
MMR plan-1 HN2 0.020
MMR plan-2 C8 0.020
MMR plan-2 N2 0.020
MMR plan-2 C9 0.020
MMR plan-2 O8 0.020
MMR plan-2 HN2 0.020
MMR plan-3 C11 0.020
MMR plan-3 C10 0.020
MMR plan-3 O11 0.020
MMR plan-3 H11 0.020
# ------------------------------------------------------
|
