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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
MX1 MX1 '"(2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDR' non-polymer 45 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MX1
#
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
MX1 O7 O OC -0.500 0.000 0.000 0.000
MX1 C12 C C 0.000 0.500 -0.810 -0.812
MX1 O8 O OC -0.500 1.737 -0.834 -0.992
MX1 C11 C CH1 0.000 -0.390 -1.759 -1.572
MX1 H11 H H 0.000 -0.107 -2.795 -1.337
MX1 C13 C CR6 0.000 -0.234 -1.519 -3.051
MX1 C18 C CR16 0.000 0.210 -2.538 -3.873
MX1 H18 H H 0.000 0.444 -3.509 -3.453
MX1 C17 C CR16 0.000 0.354 -2.321 -5.230
MX1 H17 H H 0.000 0.701 -3.120 -5.873
MX1 C16 C CR6 0.000 0.054 -1.077 -5.767
MX1 O9 O OH1 0.000 0.196 -0.861 -7.101
MX1 HO9 H H 0.000 -0.632 -1.075 -7.552
MX1 C15 C CR16 0.000 -0.391 -0.056 -4.940
MX1 H15 H H 0.000 -0.622 0.916 -5.356
MX1 C14 C CR16 0.000 -0.540 -0.281 -3.585
MX1 H14 H H 0.000 -0.896 0.514 -2.941
MX1 C10 C C 0.000 -1.826 -1.529 -1.175
MX1 O6 O O 0.000 -2.641 -1.202 -2.011
MX1 N2 N NH1 0.000 -2.204 -1.687 0.110
MX1 HN2 H H 0.000 -1.526 -1.960 0.806
MX1 C2 C CT 0.000 -3.599 -1.462 0.495
MX1 C1 C C 0.000 -4.489 -2.411 -0.265
MX1 O31 O OC -0.500 -5.273 -3.165 0.354
MX1 O32 O OC -0.500 -4.444 -2.446 -1.515
MX1 O5 O O2 0.000 -3.748 -1.690 1.899
MX1 C9 C CH3 0.000 -3.224 -2.993 2.163
MX1 H93 H H 0.000 -2.180 -2.997 1.988
MX1 H92 H H 0.000 -3.414 -3.253 3.172
MX1 H91 H H 0.000 -3.691 -3.698 1.524
MX1 C3 C CH1 0.000 -3.994 -0.020 0.169
MX1 H3 H H 0.000 -3.808 0.166 -0.898
MX1 N1 N N 0.000 -3.168 0.885 0.957
MX1 O2 O O2 0.000 -5.381 0.148 0.431
MX1 C6 C CH2 0.000 -5.728 1.493 0.077
MX1 H61 H H 0.000 -6.805 1.648 0.164
MX1 H62 H H 0.000 -5.411 1.716 -0.944
MX1 C5 C C 0.000 -5.003 2.409 1.045
MX1 C8 C C2 0.000 -5.585 3.486 1.563
MX1 H82 H H 0.000 -5.042 4.119 2.248
MX1 H81 H H 0.000 -6.602 3.732 1.300
MX1 C4 C C 0.000 -3.607 2.033 1.379
MX1 C7 C C 0.000 -2.737 2.943 2.172
MX1 O4 O OC -0.500 -1.563 2.607 2.442
MX1 O3 O OC -0.500 -3.180 4.044 2.569
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
MX1 O7 n/a C12 START
MX1 C12 O7 C11 .
MX1 O8 C12 . .
MX1 C11 C12 C10 .
MX1 H11 C11 . .
MX1 C13 C11 C18 .
MX1 C18 C13 C17 .
MX1 H18 C18 . .
MX1 C17 C18 C16 .
MX1 H17 C17 . .
MX1 C16 C17 C15 .
MX1 O9 C16 HO9 .
MX1 HO9 O9 . .
MX1 C15 C16 C14 .
MX1 H15 C15 . .
MX1 C14 C15 H14 .
MX1 H14 C14 . .
MX1 C10 C11 N2 .
MX1 O6 C10 . .
MX1 N2 C10 C2 .
MX1 HN2 N2 . .
MX1 C2 N2 C3 .
MX1 C1 C2 O32 .
MX1 O31 C1 . .
MX1 O32 C1 . .
MX1 O5 C2 C9 .
MX1 C9 O5 H91 .
MX1 H93 C9 . .
MX1 H92 C9 . .
MX1 H91 C9 . .
MX1 C3 C2 O2 .
MX1 H3 C3 . .
MX1 N1 C3 . .
MX1 O2 C3 C6 .
MX1 C6 O2 C5 .
MX1 H61 C6 . .
MX1 H62 C6 . .
MX1 C5 C6 C4 .
MX1 C8 C5 H81 .
MX1 H82 C8 . .
MX1 H81 C8 . .
MX1 C4 C5 C7 .
MX1 C7 C4 O3 .
MX1 O4 C7 . .
MX1 O3 C7 . END
MX1 C4 N1 . ADD
MX1 C13 C14 . 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
MX1 O4 C7 deloc 1.250 0.020
MX1 O3 C7 deloc 1.250 0.020
MX1 C7 C4 single 1.460 0.020
MX1 C4 N1 double 1.260 0.020
MX1 C4 C5 single 1.460 0.020
MX1 N1 C3 single 1.455 0.020
MX1 C8 C5 double 1.320 0.020
MX1 C5 C6 single 1.510 0.020
MX1 H81 C8 single 1.077 0.020
MX1 H82 C8 single 1.077 0.020
MX1 C6 O2 single 1.426 0.020
MX1 H61 C6 single 1.092 0.020
MX1 H62 C6 single 1.092 0.020
MX1 O2 C3 single 1.426 0.020
MX1 C3 C2 single 1.524 0.020
MX1 H3 C3 single 1.099 0.020
MX1 C1 C2 single 1.507 0.020
MX1 O5 C2 single 1.426 0.020
MX1 C2 N2 single 1.450 0.020
MX1 O32 C1 deloc 1.250 0.020
MX1 O31 C1 deloc 1.250 0.020
MX1 C9 O5 single 1.426 0.020
MX1 H91 C9 single 1.059 0.020
MX1 H92 C9 single 1.059 0.020
MX1 H93 C9 single 1.059 0.020
MX1 N2 C10 single 1.330 0.020
MX1 HN2 N2 single 1.010 0.020
MX1 O6 C10 double 1.220 0.020
MX1 C10 C11 single 1.500 0.020
MX1 C11 C12 single 1.500 0.020
MX1 C13 C11 single 1.480 0.020
MX1 H11 C11 single 1.099 0.020
MX1 O8 C12 deloc 1.250 0.020
MX1 C12 O7 deloc 1.250 0.020
MX1 C13 C14 single 1.390 0.020
MX1 C18 C13 double 1.390 0.020
MX1 C14 C15 double 1.390 0.020
MX1 H14 C14 single 1.083 0.020
MX1 C17 C18 single 1.390 0.020
MX1 H18 C18 single 1.083 0.020
MX1 C16 C17 double 1.390 0.020
MX1 H17 C17 single 1.083 0.020
MX1 O9 C16 single 1.362 0.020
MX1 C15 C16 single 1.390 0.020
MX1 HO9 O9 single 0.967 0.020
MX1 H15 C15 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
MX1 O7 C12 O8 123.000 3.000
MX1 O7 C12 C11 118.500 3.000
MX1 O8 C12 C11 118.500 3.000
MX1 C12 C11 H11 108.810 3.000
MX1 C12 C11 C13 109.500 3.000
MX1 C12 C11 C10 111.000 3.000
MX1 H11 C11 C13 109.470 3.000
MX1 H11 C11 C10 108.810 3.000
MX1 C13 C11 C10 109.500 3.000
MX1 C11 C13 C18 120.000 3.000
MX1 C11 C13 C14 120.000 3.000
MX1 C18 C13 C14 120.000 3.000
MX1 C13 C18 H18 120.000 3.000
MX1 C13 C18 C17 120.000 3.000
MX1 H18 C18 C17 120.000 3.000
MX1 C18 C17 H17 120.000 3.000
MX1 C18 C17 C16 120.000 3.000
MX1 H17 C17 C16 120.000 3.000
MX1 C17 C16 O9 120.000 3.000
MX1 C17 C16 C15 120.000 3.000
MX1 O9 C16 C15 120.000 3.000
MX1 C16 O9 HO9 109.470 3.000
MX1 C16 C15 H15 120.000 3.000
MX1 C16 C15 C14 120.000 3.000
MX1 H15 C15 C14 120.000 3.000
MX1 C15 C14 H14 120.000 3.000
MX1 C15 C14 C13 120.000 3.000
MX1 H14 C14 C13 120.000 3.000
MX1 C11 C10 O6 120.500 3.000
MX1 C11 C10 N2 116.500 3.000
MX1 O6 C10 N2 123.000 3.000
MX1 C10 N2 HN2 120.000 3.000
MX1 C10 N2 C2 121.500 3.000
MX1 HN2 N2 C2 118.500 3.000
MX1 N2 C2 C1 111.600 3.000
MX1 N2 C2 O5 109.500 3.000
MX1 N2 C2 C3 110.000 3.000
MX1 C1 C2 O5 109.470 3.000
MX1 C1 C2 C3 109.470 3.000
MX1 O5 C2 C3 109.470 3.000
MX1 C2 C1 O31 118.500 3.000
MX1 C2 C1 O32 118.500 3.000
MX1 O31 C1 O32 123.000 3.000
MX1 C2 O5 C9 120.000 3.000
MX1 O5 C9 H93 109.470 3.000
MX1 O5 C9 H92 109.470 3.000
MX1 O5 C9 H91 109.470 3.000
MX1 H93 C9 H92 109.470 3.000
MX1 H93 C9 H91 109.470 3.000
MX1 H92 C9 H91 109.470 3.000
MX1 C2 C3 H3 108.340 3.000
MX1 C2 C3 N1 109.500 3.000
MX1 C2 C3 O2 109.470 3.000
MX1 H3 C3 N1 109.470 3.000
MX1 H3 C3 O2 109.470 3.000
MX1 N1 C3 O2 109.500 3.000
MX1 C3 N1 C4 121.000 3.000
MX1 C3 O2 C6 111.800 3.000
MX1 O2 C6 H61 109.470 3.000
MX1 O2 C6 H62 109.470 3.000
MX1 O2 C6 C5 109.470 3.000
MX1 H61 C6 H62 107.900 3.000
MX1 H61 C6 C5 109.470 3.000
MX1 H62 C6 C5 109.470 3.000
MX1 C6 C5 C8 120.000 3.000
MX1 C6 C5 C4 120.000 3.000
MX1 C8 C5 C4 120.000 3.000
MX1 C5 C8 H82 120.000 3.000
MX1 C5 C8 H81 120.000 3.000
MX1 H82 C8 H81 120.000 3.000
MX1 C5 C4 C7 120.000 3.000
MX1 C5 C4 N1 116.500 3.000
MX1 C7 C4 N1 116.500 3.000
MX1 C4 C7 O4 120.000 3.000
MX1 C4 C7 O3 120.000 3.000
MX1 O4 C7 O3 123.000 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
MX1 var_1 O7 C12 C11 C10 0.006 20.000 3
MX1 var_2 C12 C11 C13 C18 119.998 20.000 1
MX1 CONST_1 C11 C13 C14 C15 180.000 0.000 0
MX1 CONST_2 C11 C13 C18 C17 180.000 0.000 0
MX1 CONST_3 C13 C18 C17 C16 0.000 0.000 0
MX1 CONST_4 C18 C17 C16 C15 0.000 0.000 0
MX1 var_3 C17 C16 O9 HO9 90.024 20.000 1
MX1 CONST_5 C17 C16 C15 C14 0.000 0.000 0
MX1 CONST_6 C16 C15 C14 C13 0.000 0.000 0
MX1 var_4 C12 C11 C10 N2 -60.006 20.000 3
MX1 CONST_7 C11 C10 N2 C2 180.000 0.000 0
MX1 var_5 C10 N2 C2 C3 -59.990 20.000 1
MX1 var_6 N2 C2 C1 O32 -55.007 20.000 1
MX1 var_7 N2 C2 O5 C9 -53.578 20.000 1
MX1 var_8 C2 O5 C9 H91 -53.523 20.000 1
MX1 var_9 N2 C2 C3 O2 174.637 20.000 1
MX1 var_10 C2 C3 N1 C4 -150.000 20.000 3
MX1 var_11 C2 C3 O2 C6 180.000 20.000 1
MX1 var_12 C3 O2 C6 C5 -60.000 20.000 1
MX1 var_13 O2 C6 C5 C4 30.000 20.000 3
MX1 CONST_8 C6 C5 C8 H81 0.103 0.000 0
MX1 var_14 C6 C5 C4 C7 180.000 20.000 1
MX1 CONST_9 C5 C4 N1 C3 0.000 0.000 0
MX1 var_15 C5 C4 C7 O3 -0.010 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
MX1 chir_01 C3 N1 O2 C2 positiv
MX1 chir_02 C2 C3 C1 O5 positiv
MX1 chir_03 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
MX1 plan-1 C7 0.020
MX1 plan-1 O4 0.020
MX1 plan-1 O3 0.020
MX1 plan-1 C4 0.020
MX1 plan-2 C4 0.020
MX1 plan-2 C7 0.020
MX1 plan-2 N1 0.020
MX1 plan-2 C5 0.020
MX1 plan-3 N1 0.020
MX1 plan-3 C4 0.020
MX1 plan-3 C3 0.020
MX1 plan-4 C5 0.020
MX1 plan-4 C4 0.020
MX1 plan-4 C8 0.020
MX1 plan-4 C6 0.020
MX1 plan-4 H81 0.020
MX1 plan-4 H82 0.020
MX1 plan-5 C1 0.020
MX1 plan-5 C2 0.020
MX1 plan-5 O32 0.020
MX1 plan-5 O31 0.020
MX1 plan-6 N2 0.020
MX1 plan-6 C2 0.020
MX1 plan-6 C10 0.020
MX1 plan-6 HN2 0.020
MX1 plan-7 C10 0.020
MX1 plan-7 N2 0.020
MX1 plan-7 O6 0.020
MX1 plan-7 C11 0.020
MX1 plan-7 HN2 0.020
MX1 plan-8 C12 0.020
MX1 plan-8 C11 0.020
MX1 plan-8 O8 0.020
MX1 plan-8 O7 0.020
MX1 plan-9 C13 0.020
MX1 plan-9 C11 0.020
MX1 plan-9 C14 0.020
MX1 plan-9 C18 0.020
MX1 plan-9 C17 0.020
MX1 plan-9 C16 0.020
MX1 plan-9 C15 0.020
MX1 plan-9 H14 0.020
MX1 plan-9 H18 0.020
MX1 plan-9 H17 0.020
MX1 plan-9 O9 0.020
MX1 plan-9 H15 0.020
# ------------------------------------------------------
|
