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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
CEW CEW '"(2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEW
#
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
CEW O12 O O 0.000 0.000 0.000 0.000
CEW C11 C C 0.000 -0.764 -0.946 -0.002
CEW C13 C C 0.000 -0.232 -2.327 -0.074
CEW C14 C C 0.000 1.219 -2.559 -0.037
CEW N19 N NH1 0.000 2.082 -1.672 -0.653
CEW HN19 H H 0.000 1.765 -0.850 -1.146
CEW C17 C CH1 0.000 3.500 -2.031 -0.528
CEW H17 H H 0.000 3.944 -2.198 -1.519
CEW N18 N NH2 0.000 4.238 -0.988 0.197
CEW HN1A H H 0.000 3.771 -0.135 0.482
CEW HN18 H H 0.000 5.219 -1.115 0.418
CEW S16 S S2 0.000 3.475 -3.581 0.430
CEW C15 C C1 0.000 1.712 -3.631 0.589
CEW H15 H H 0.000 1.140 -4.389 1.098
CEW N16 N N 0.000 -1.054 -3.339 -0.171
CEW O17 O O2 0.000 -0.552 -4.663 -0.152
CEW C18 C CH3 0.000 -1.560 -5.669 -0.266
CEW H18B H H 0.000 -2.080 -5.546 -1.180
CEW H18A H H 0.000 -1.108 -6.627 -0.244
CEW H18 H H 0.000 -2.240 -5.582 0.542
CEW N10 N NH1 0.000 -2.094 -0.737 0.062
CEW HN10 H H 0.000 -2.729 -1.523 0.061
CEW C7 C CH1 0.000 -2.619 0.628 0.132
CEW H7 H H 0.000 -1.984 1.296 -0.466
CEW C8 C C1 0.000 -2.624 1.090 1.567
CEW H8 H H 0.000 -2.980 2.076 1.814
CEW O9 O O 0.000 -2.230 0.355 2.439
CEW C6 C CH1 0.000 -4.047 0.655 -0.417
CEW H6 H H 0.000 -4.050 0.338 -1.470
CEW S1 S S2 0.000 -5.111 -0.451 0.567
CEW N5 N NH1 0.000 -4.604 2.010 -0.299
CEW HN5 H H 0.000 -3.985 2.790 -0.130
CEW C4 C C 0.000 -5.969 2.233 -0.418
CEW "C4'" C C 0.000 -6.389 3.632 -0.622
CEW O4B O OC -0.500 -5.545 4.554 -0.567
CEW O4A O OC -0.500 -7.590 3.898 -0.851
CEW C3 C C 0.000 -6.928 1.338 -0.368
CEW "C3'" C CH3 0.000 -8.344 1.838 -0.504
CEW "H3'B" H H 0.000 -8.555 2.521 0.277
CEW "H3'A" H H 0.000 -8.460 2.324 -1.438
CEW "H3'" H H 0.000 -9.015 1.020 -0.447
CEW C2 C CH2 0.000 -6.737 -0.140 -0.187
CEW H2A H H 0.000 -6.790 -0.636 -1.158
CEW H2 H H 0.000 -7.522 -0.531 0.464
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
CEW O12 n/a C11 START
CEW C11 O12 N10 .
CEW C13 C11 N16 .
CEW C14 C13 N19 .
CEW N19 C14 C17 .
CEW HN19 N19 . .
CEW C17 N19 S16 .
CEW H17 C17 . .
CEW N18 C17 HN18 .
CEW HN1A N18 . .
CEW HN18 N18 . .
CEW S16 C17 C15 .
CEW C15 S16 H15 .
CEW H15 C15 . .
CEW N16 C13 O17 .
CEW O17 N16 C18 .
CEW C18 O17 H18 .
CEW H18B C18 . .
CEW H18A C18 . .
CEW H18 C18 . .
CEW N10 C11 C7 .
CEW HN10 N10 . .
CEW C7 N10 C6 .
CEW H7 C7 . .
CEW C8 C7 O9 .
CEW H8 C8 . .
CEW O9 C8 . .
CEW C6 C7 N5 .
CEW H6 C6 . .
CEW S1 C6 . .
CEW N5 C6 C4 .
CEW HN5 N5 . .
CEW C4 N5 C3 .
CEW "C4'" C4 O4A .
CEW O4B "C4'" . .
CEW O4A "C4'" . .
CEW C3 C4 C2 .
CEW "C3'" C3 "H3'" .
CEW "H3'B" "C3'" . .
CEW "H3'A" "C3'" . .
CEW "H3'" "C3'" . .
CEW C2 C3 H2 .
CEW H2A C2 . .
CEW H2 C2 . END
CEW S1 C2 . ADD
CEW 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
CEW S1 C2 single 1.762 0.020
CEW S1 C6 single 1.765 0.020
CEW C2 C3 single 1.510 0.020
CEW "C3'" C3 single 1.500 0.020
CEW C3 C4 double 1.330 0.020
CEW "C4'" C4 single 1.460 0.020
CEW C4 N5 single 1.330 0.020
CEW O4A "C4'" deloc 1.250 0.020
CEW O4B "C4'" deloc 1.250 0.020
CEW N5 C6 single 1.450 0.020
CEW C6 C7 single 1.524 0.020
CEW C8 C7 single 1.510 0.020
CEW C7 N10 single 1.450 0.020
CEW O9 C8 double 1.220 0.020
CEW N10 C11 single 1.330 0.020
CEW C11 O12 double 1.220 0.020
CEW C13 C11 single 1.460 0.020
CEW N16 C13 double 1.260 0.020
CEW C14 C13 single 1.460 0.020
CEW O17 N16 single 1.255 0.020
CEW C18 O17 single 1.426 0.020
CEW C14 C15 double 1.340 0.020
CEW N19 C14 single 1.330 0.020
CEW C15 S16 single 1.665 0.020
CEW S16 C17 single 1.765 0.020
CEW N18 C17 single 1.450 0.020
CEW C17 N19 single 1.450 0.020
CEW H2 C2 single 1.092 0.020
CEW H2A C2 single 1.092 0.020
CEW "H3'" "C3'" single 1.059 0.020
CEW "H3'A" "C3'" single 1.059 0.020
CEW "H3'B" "C3'" single 1.059 0.020
CEW HN5 N5 single 1.010 0.020
CEW H6 C6 single 1.099 0.020
CEW H7 C7 single 1.099 0.020
CEW H8 C8 single 1.077 0.020
CEW HN10 N10 single 1.010 0.020
CEW H18 C18 single 1.059 0.020
CEW H18A C18 single 1.059 0.020
CEW H18B C18 single 1.059 0.020
CEW H15 C15 single 1.077 0.020
CEW H17 C17 single 1.099 0.020
CEW HN18 N18 single 1.010 0.020
CEW HN1A N18 single 1.010 0.020
CEW HN19 N19 single 1.010 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
CEW O12 C11 C13 120.500 3.000
CEW O12 C11 N10 123.000 3.000
CEW C13 C11 N10 120.000 3.000
CEW C11 C13 C14 120.000 3.000
CEW C11 C13 N16 116.500 3.000
CEW C14 C13 N16 116.500 3.000
CEW C13 C14 N19 120.000 3.000
CEW C13 C14 C15 120.000 3.000
CEW N19 C14 C15 120.000 3.000
CEW C14 N19 HN19 120.000 3.000
CEW C14 N19 C17 121.500 3.000
CEW HN19 N19 C17 118.500 3.000
CEW N19 C17 H17 108.550 3.000
CEW N19 C17 N18 109.500 3.000
CEW N19 C17 S16 109.500 3.000
CEW H17 C17 N18 109.470 3.000
CEW H17 C17 S16 109.500 3.000
CEW N18 C17 S16 109.500 3.000
CEW C17 N18 HN1A 120.000 3.000
CEW C17 N18 HN18 120.000 3.000
CEW HN1A N18 HN18 120.000 3.000
CEW C17 S16 C15 94.873 3.000
CEW S16 C15 H15 120.000 3.000
CEW S16 C15 C14 120.000 3.000
CEW H15 C15 C14 120.000 3.000
CEW C13 N16 O17 120.000 3.000
CEW N16 O17 C18 120.000 3.000
CEW O17 C18 H18B 109.470 3.000
CEW O17 C18 H18A 109.470 3.000
CEW O17 C18 H18 109.470 3.000
CEW H18B C18 H18A 109.470 3.000
CEW H18B C18 H18 109.470 3.000
CEW H18A C18 H18 109.470 3.000
CEW C11 N10 HN10 120.000 3.000
CEW C11 N10 C7 121.500 3.000
CEW HN10 N10 C7 118.500 3.000
CEW N10 C7 H7 108.550 3.000
CEW N10 C7 C8 111.600 3.000
CEW N10 C7 C6 110.000 3.000
CEW H7 C7 C8 108.810 3.000
CEW H7 C7 C6 108.340 3.000
CEW C8 C7 C6 109.470 3.000
CEW C7 C8 H8 120.000 3.000
CEW C7 C8 O9 120.500 3.000
CEW H8 C8 O9 123.000 3.000
CEW C7 C6 H6 108.340 3.000
CEW C7 C6 S1 109.500 3.000
CEW C7 C6 N5 110.000 3.000
CEW H6 C6 S1 109.500 3.000
CEW H6 C6 N5 108.550 3.000
CEW S1 C6 N5 109.500 3.000
CEW C6 S1 C2 101.228 3.000
CEW C6 N5 HN5 118.500 3.000
CEW C6 N5 C4 121.500 3.000
CEW HN5 N5 C4 120.000 3.000
CEW N5 C4 "C4'" 120.000 3.000
CEW N5 C4 C3 120.000 3.000
CEW "C4'" C4 C3 120.000 3.000
CEW C4 "C4'" O4B 120.000 3.000
CEW C4 "C4'" O4A 120.000 3.000
CEW O4B "C4'" O4A 123.000 3.000
CEW C4 C3 "C3'" 120.000 3.000
CEW C4 C3 C2 120.000 3.000
CEW "C3'" C3 C2 120.000 3.000
CEW C3 "C3'" "H3'B" 109.470 3.000
CEW C3 "C3'" "H3'A" 109.470 3.000
CEW C3 "C3'" "H3'" 109.470 3.000
CEW "H3'B" "C3'" "H3'A" 109.470 3.000
CEW "H3'B" "C3'" "H3'" 109.470 3.000
CEW "H3'A" "C3'" "H3'" 109.470 3.000
CEW C3 C2 H2A 109.470 3.000
CEW C3 C2 H2 109.470 3.000
CEW C3 C2 S1 109.500 3.000
CEW H2A C2 H2 107.900 3.000
CEW H2A C2 S1 109.500 3.000
CEW H2 C2 S1 109.500 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
CEW var_1 O12 C11 C13 N16 -175.167 20.000 1
CEW var_2 C11 C13 C14 N19 -36.104 20.000 1
CEW var_3 C13 C14 C15 S16 180.000 20.000 1
CEW CONST_1 C13 C14 N19 C17 180.000 0.000 0
CEW var_4 C14 N19 C17 S16 0.000 20.000 3
CEW var_5 N19 C17 N18 HN18 176.079 20.000 1
CEW var_6 N19 C17 S16 C15 0.000 20.000 1
CEW var_7 C17 S16 C15 C14 0.000 20.000 1
CEW CONST_2 C11 C13 N16 O17 180.000 0.000 0
CEW var_8 C13 N16 O17 C18 179.991 20.000 1
CEW var_9 N16 O17 C18 H18 -60.013 20.000 1
CEW CONST_3 O12 C11 N10 C7 0.000 0.000 0
CEW var_10 C11 N10 C7 C6 154.989 20.000 3
CEW var_11 N10 C7 C8 O9 0.013 20.000 1
CEW var_12 N10 C7 C6 N5 177.663 20.000 3
CEW var_13 C7 C6 S1 C2 180.000 20.000 1
CEW var_14 C6 S1 C2 C3 -60.000 20.000 1
CEW var_15 C7 C6 N5 C4 -150.000 20.000 3
CEW CONST_4 C6 N5 C4 C3 0.000 0.000 0
CEW var_16 N5 C4 "C4'" O4A 173.930 20.000 1
CEW var_17 N5 C4 C3 C2 0.000 20.000 1
CEW var_18 C4 C3 "C3'" "H3'" 179.977 20.000 1
CEW var_19 C4 C3 C2 S1 30.000 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
CEW chir_01 C6 S1 N5 C7 negativ
CEW chir_02 C7 C6 C8 N10 negativ
CEW chir_03 C17 S16 N18 N19 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
CEW plan-1 C3 0.020
CEW plan-1 C2 0.020
CEW plan-1 "C3'" 0.020
CEW plan-1 C4 0.020
CEW plan-2 C4 0.020
CEW plan-2 C3 0.020
CEW plan-2 "C4'" 0.020
CEW plan-2 N5 0.020
CEW plan-2 HN5 0.020
CEW plan-3 "C4'" 0.020
CEW plan-3 C4 0.020
CEW plan-3 O4A 0.020
CEW plan-3 O4B 0.020
CEW plan-4 N5 0.020
CEW plan-4 C4 0.020
CEW plan-4 C6 0.020
CEW plan-4 HN5 0.020
CEW plan-5 C8 0.020
CEW plan-5 C7 0.020
CEW plan-5 O9 0.020
CEW plan-5 H8 0.020
CEW plan-6 N10 0.020
CEW plan-6 C7 0.020
CEW plan-6 C11 0.020
CEW plan-6 HN10 0.020
CEW plan-7 C11 0.020
CEW plan-7 N10 0.020
CEW plan-7 O12 0.020
CEW plan-7 C13 0.020
CEW plan-7 HN10 0.020
CEW plan-8 C13 0.020
CEW plan-8 C11 0.020
CEW plan-8 N16 0.020
CEW plan-8 C14 0.020
CEW plan-8 O17 0.020
CEW plan-9 C14 0.020
CEW plan-9 C13 0.020
CEW plan-9 C15 0.020
CEW plan-9 N19 0.020
CEW plan-9 H15 0.020
CEW plan-9 HN19 0.020
CEW plan-10 C15 0.020
CEW plan-10 C14 0.020
CEW plan-10 S16 0.020
CEW plan-10 H15 0.020
CEW plan-11 N18 0.020
CEW plan-11 C17 0.020
CEW plan-11 HN18 0.020
CEW plan-11 HN1A 0.020
CEW plan-12 N19 0.020
CEW plan-12 C14 0.020
CEW plan-12 C17 0.020
CEW plan-12 HN19 0.020
# ------------------------------------------------------
|
