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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
D56 D56 '4-(2-aminoethoxy)-N-(3-chloro-2-etho' non-polymer 63 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D56
#
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
D56 O15 O O 0.000 0.000 0.000 0.000
D56 C14 C C 0.000 0.739 -0.914 0.276
D56 C16 C CR6 0.000 0.844 -2.119 -0.595
D56 C30 C CR16 0.000 1.055 -2.000 -1.963
D56 H30 H H 0.000 1.165 -1.018 -2.407
D56 C28 C CR6 0.000 1.128 -3.131 -2.766
D56 C29 C CH3 0.000 1.366 -3.001 -4.247
D56 H293 H H 0.000 2.126 -2.285 -4.420
D56 H292 H H 0.000 1.666 -3.938 -4.639
D56 H291 H H 0.000 0.472 -2.690 -4.721
D56 C20 C CR6 0.000 0.976 -4.399 -2.171
D56 O21 O O2 0.000 1.065 -5.533 -2.937
D56 C22 C CH2 0.000 2.313 -6.244 -2.919
D56 H221 H H 0.000 2.856 -6.030 -1.997
D56 H222 H H 0.000 2.924 -5.953 -3.776
D56 C23 C CH2 0.000 2.007 -7.727 -2.995
D56 H231 H H 0.000 0.944 -7.880 -2.799
D56 H232 H H 0.000 2.594 -8.249 -2.236
D56 N24 N NH2 0.000 2.347 -8.263 -4.343
D56 H242 H H 0.000 3.256 -8.683 -4.520
D56 H241 H H 0.000 1.675 -8.215 -5.105
D56 C18 C CR6 0.000 0.764 -4.530 -0.793
D56 C19 C CH3 0.000 0.607 -5.888 -0.162
D56 H193 H H 0.000 1.520 -6.419 -0.236
D56 H192 H H 0.000 0.345 -5.775 0.858
D56 H191 H H 0.000 -0.155 -6.424 -0.665
D56 C17 C CR16 0.000 0.702 -3.379 -0.020
D56 H17 H H 0.000 0.540 -3.462 1.048
D56 N13 N NH1 0.000 1.490 -0.936 1.380
D56 H13 H H 0.000 2.250 -1.601 1.385
D56 C12 C CR6 0.000 1.354 -0.148 2.536
D56 C11 C CR6 0.000 2.508 0.158 3.251
D56 O12 O O2 0.000 3.717 -0.261 2.747
D56 C13 C CH2 0.000 4.296 0.544 1.672
D56 H131 H H 0.000 4.213 1.601 1.933
D56 H132 H H 0.000 3.746 0.354 0.748
D56 C10 C CH3 0.000 5.736 0.189 1.478
D56 H103 H H 0.000 6.342 0.927 1.934
D56 H102 H H 0.000 5.926 -0.752 1.923
D56 H101 H H 0.000 5.948 0.143 0.443
D56 C9 C CR6 0.000 2.415 0.935 4.413
D56 CL CL CL 0.000 3.838 1.329 5.318
D56 C8 C CR16 0.000 1.175 1.368 4.864
D56 H8 H H 0.000 1.109 1.954 5.773
D56 C31 C CR16 0.000 0.124 0.289 3.006
D56 H31 H H 0.000 -0.774 0.026 2.461
D56 C7 C CR6 0.000 0.019 1.056 4.161
D56 N1 N NT 0.000 -1.259 1.479 4.634
D56 C6 C CH2 0.000 -1.958 0.523 5.501
D56 H6C1 H H 0.000 -1.547 0.597 6.511
D56 H6C2 H H 0.000 -1.795 -0.486 5.117
D56 C5 C CH2 0.000 -3.450 0.819 5.536
D56 H5C1 H H 0.000 -3.929 0.119 6.224
D56 H5C2 H H 0.000 -3.857 0.678 4.533
D56 C4 C CH2 0.000 -3.711 2.242 5.995
D56 H4C1 H H 0.000 -3.445 2.325 7.051
D56 H4C2 H H 0.000 -4.774 2.462 5.870
D56 C3 C CH2 0.000 -2.889 3.231 5.185
D56 H3C1 H H 0.000 -2.996 4.222 5.631
D56 H3C2 H H 0.000 -3.273 3.250 4.163
D56 C2 C CH2 0.000 -1.421 2.835 5.169
D56 H2C2 H H 0.000 -1.033 2.874 6.189
D56 H2C1 H H 0.000 -0.870 3.542 4.545
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
D56 O15 n/a C14 START
D56 C14 O15 N13 .
D56 C16 C14 C30 .
D56 C30 C16 C28 .
D56 H30 C30 . .
D56 C28 C30 C20 .
D56 C29 C28 H291 .
D56 H293 C29 . .
D56 H292 C29 . .
D56 H291 C29 . .
D56 C20 C28 C18 .
D56 O21 C20 C22 .
D56 C22 O21 C23 .
D56 H221 C22 . .
D56 H222 C22 . .
D56 C23 C22 N24 .
D56 H231 C23 . .
D56 H232 C23 . .
D56 N24 C23 H241 .
D56 H242 N24 . .
D56 H241 N24 . .
D56 C18 C20 C17 .
D56 C19 C18 H191 .
D56 H193 C19 . .
D56 H192 C19 . .
D56 H191 C19 . .
D56 C17 C18 H17 .
D56 H17 C17 . .
D56 N13 C14 C12 .
D56 H13 N13 . .
D56 C12 N13 C31 .
D56 C11 C12 C9 .
D56 O12 C11 C13 .
D56 C13 O12 C10 .
D56 H131 C13 . .
D56 H132 C13 . .
D56 C10 C13 H101 .
D56 H103 C10 . .
D56 H102 C10 . .
D56 H101 C10 . .
D56 C9 C11 C8 .
D56 CL C9 . .
D56 C8 C9 H8 .
D56 H8 C8 . .
D56 C31 C12 C7 .
D56 H31 C31 . .
D56 C7 C31 N1 .
D56 N1 C7 C6 .
D56 C6 N1 C5 .
D56 H6C1 C6 . .
D56 H6C2 C6 . .
D56 C5 C6 C4 .
D56 H5C1 C5 . .
D56 H5C2 C5 . .
D56 C4 C5 C3 .
D56 H4C1 C4 . .
D56 H4C2 C4 . .
D56 C3 C4 C2 .
D56 H3C1 C3 . .
D56 H3C2 C3 . .
D56 C2 C3 H2C1 .
D56 H2C2 C2 . .
D56 H2C1 C2 . END
D56 N1 C2 . ADD
D56 C7 C8 . ADD
D56 C16 C17 . 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
D56 N1 C2 single 1.469 0.020
D56 C6 N1 single 1.469 0.020
D56 N1 C7 single 1.405 0.020
D56 C2 C3 single 1.524 0.020
D56 C3 C4 single 1.524 0.020
D56 C4 C5 single 1.524 0.020
D56 C5 C6 single 1.524 0.020
D56 C7 C8 single 1.390 0.020
D56 C7 C31 double 1.390 0.020
D56 C8 C9 double 1.390 0.020
D56 CL C9 single 1.795 0.020
D56 C9 C11 single 1.487 0.020
D56 C11 C12 double 1.487 0.020
D56 O12 C11 single 1.370 0.020
D56 C12 N13 single 1.350 0.020
D56 C31 C12 single 1.390 0.020
D56 N13 C14 single 1.330 0.020
D56 C14 O15 double 1.220 0.020
D56 C16 C14 single 1.500 0.020
D56 C16 C17 single 1.390 0.020
D56 C30 C16 double 1.390 0.020
D56 C17 C18 double 1.390 0.020
D56 C19 C18 single 1.506 0.020
D56 C18 C20 single 1.487 0.020
D56 C10 C13 single 1.513 0.020
D56 O21 C20 single 1.370 0.020
D56 C20 C28 double 1.487 0.020
D56 C22 O21 single 1.426 0.020
D56 C23 C22 single 1.524 0.020
D56 N24 C23 single 1.450 0.020
D56 C29 C28 single 1.506 0.020
D56 C28 C30 single 1.390 0.020
D56 C13 O12 single 1.426 0.020
D56 H2C1 C2 single 1.092 0.020
D56 H2C2 C2 single 1.092 0.020
D56 H6C1 C6 single 1.092 0.020
D56 H6C2 C6 single 1.092 0.020
D56 H3C1 C3 single 1.092 0.020
D56 H3C2 C3 single 1.092 0.020
D56 H4C1 C4 single 1.092 0.020
D56 H4C2 C4 single 1.092 0.020
D56 H5C1 C5 single 1.092 0.020
D56 H5C2 C5 single 1.092 0.020
D56 H8 C8 single 1.083 0.020
D56 H31 C31 single 1.083 0.020
D56 H13 N13 single 1.010 0.020
D56 H17 C17 single 1.083 0.020
D56 H30 C30 single 1.083 0.020
D56 H191 C19 single 1.059 0.020
D56 H192 C19 single 1.059 0.020
D56 H193 C19 single 1.059 0.020
D56 H101 C10 single 1.059 0.020
D56 H102 C10 single 1.059 0.020
D56 H103 C10 single 1.059 0.020
D56 H131 C13 single 1.092 0.020
D56 H132 C13 single 1.092 0.020
D56 H221 C22 single 1.092 0.020
D56 H222 C22 single 1.092 0.020
D56 H231 C23 single 1.092 0.020
D56 H232 C23 single 1.092 0.020
D56 H241 N24 single 1.010 0.020
D56 H242 N24 single 1.010 0.020
D56 H291 C29 single 1.059 0.020
D56 H292 C29 single 1.059 0.020
D56 H293 C29 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
D56 O15 C14 C16 120.500 3.000
D56 O15 C14 N13 123.000 3.000
D56 C16 C14 N13 120.000 3.000
D56 C14 C16 C30 120.000 3.000
D56 C14 C16 C17 120.000 3.000
D56 C30 C16 C17 120.000 3.000
D56 C16 C30 H30 120.000 3.000
D56 C16 C30 C28 120.000 3.000
D56 H30 C30 C28 120.000 3.000
D56 C30 C28 C29 120.000 3.000
D56 C30 C28 C20 120.000 3.000
D56 C29 C28 C20 120.000 3.000
D56 C28 C29 H293 109.470 3.000
D56 C28 C29 H292 109.470 3.000
D56 C28 C29 H291 109.470 3.000
D56 H293 C29 H292 109.470 3.000
D56 H293 C29 H291 109.470 3.000
D56 H292 C29 H291 109.470 3.000
D56 C28 C20 O21 120.000 3.000
D56 C28 C20 C18 120.000 3.000
D56 O21 C20 C18 120.000 3.000
D56 C20 O21 C22 120.000 3.000
D56 O21 C22 H221 109.470 3.000
D56 O21 C22 H222 109.470 3.000
D56 O21 C22 C23 109.470 3.000
D56 H221 C22 H222 107.900 3.000
D56 H221 C22 C23 109.470 3.000
D56 H222 C22 C23 109.470 3.000
D56 C22 C23 H231 109.470 3.000
D56 C22 C23 H232 109.470 3.000
D56 C22 C23 N24 109.470 3.000
D56 H231 C23 H232 107.900 3.000
D56 H231 C23 N24 109.470 3.000
D56 H232 C23 N24 109.470 3.000
D56 C23 N24 H242 120.000 3.000
D56 C23 N24 H241 120.000 3.000
D56 H242 N24 H241 120.000 3.000
D56 C20 C18 C19 120.000 3.000
D56 C20 C18 C17 120.000 3.000
D56 C19 C18 C17 120.000 3.000
D56 C18 C19 H193 109.470 3.000
D56 C18 C19 H192 109.470 3.000
D56 C18 C19 H191 109.470 3.000
D56 H193 C19 H192 109.470 3.000
D56 H193 C19 H191 109.470 3.000
D56 H192 C19 H191 109.470 3.000
D56 C18 C17 H17 120.000 3.000
D56 C18 C17 C16 120.000 3.000
D56 H17 C17 C16 120.000 3.000
D56 C14 N13 H13 120.000 3.000
D56 C14 N13 C12 120.000 3.000
D56 H13 N13 C12 120.000 3.000
D56 N13 C12 C11 120.000 3.000
D56 N13 C12 C31 120.000 3.000
D56 C11 C12 C31 120.000 3.000
D56 C12 C11 O12 120.000 3.000
D56 C12 C11 C9 120.000 3.000
D56 O12 C11 C9 120.000 3.000
D56 C11 O12 C13 120.000 3.000
D56 O12 C13 H131 109.470 3.000
D56 O12 C13 H132 109.470 3.000
D56 O12 C13 C10 109.470 3.000
D56 H131 C13 H132 107.900 3.000
D56 H131 C13 C10 109.470 3.000
D56 H132 C13 C10 109.470 3.000
D56 C13 C10 H103 109.470 3.000
D56 C13 C10 H102 109.470 3.000
D56 C13 C10 H101 109.470 3.000
D56 H103 C10 H102 109.470 3.000
D56 H103 C10 H101 109.470 3.000
D56 H102 C10 H101 109.470 3.000
D56 C11 C9 CL 120.000 3.000
D56 C11 C9 C8 120.000 3.000
D56 CL C9 C8 120.000 3.000
D56 C9 C8 H8 120.000 3.000
D56 C9 C8 C7 120.000 3.000
D56 H8 C8 C7 120.000 3.000
D56 C12 C31 H31 120.000 3.000
D56 C12 C31 C7 120.000 3.000
D56 H31 C31 C7 120.000 3.000
D56 C31 C7 N1 120.000 3.000
D56 C31 C7 C8 120.000 3.000
D56 N1 C7 C8 120.000 3.000
D56 C7 N1 C6 109.500 3.000
D56 C7 N1 C2 109.500 3.000
D56 C6 N1 C2 109.470 3.000
D56 N1 C6 H6C1 109.470 3.000
D56 N1 C6 H6C2 109.470 3.000
D56 N1 C6 C5 109.470 3.000
D56 H6C1 C6 H6C2 107.900 3.000
D56 H6C1 C6 C5 109.470 3.000
D56 H6C2 C6 C5 109.470 3.000
D56 C6 C5 H5C1 109.470 3.000
D56 C6 C5 H5C2 109.470 3.000
D56 C6 C5 C4 111.000 3.000
D56 H5C1 C5 H5C2 107.900 3.000
D56 H5C1 C5 C4 109.470 3.000
D56 H5C2 C5 C4 109.470 3.000
D56 C5 C4 H4C1 109.470 3.000
D56 C5 C4 H4C2 109.470 3.000
D56 C5 C4 C3 111.000 3.000
D56 H4C1 C4 H4C2 107.900 3.000
D56 H4C1 C4 C3 109.470 3.000
D56 H4C2 C4 C3 109.470 3.000
D56 C4 C3 H3C1 109.470 3.000
D56 C4 C3 H3C2 109.470 3.000
D56 C4 C3 C2 111.000 3.000
D56 H3C1 C3 H3C2 107.900 3.000
D56 H3C1 C3 C2 109.470 3.000
D56 H3C2 C3 C2 109.470 3.000
D56 C3 C2 H2C2 109.470 3.000
D56 C3 C2 H2C1 109.470 3.000
D56 C3 C2 N1 109.470 3.000
D56 H2C2 C2 H2C1 107.900 3.000
D56 H2C2 C2 N1 109.470 3.000
D56 H2C1 C2 N1 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
D56 var_1 O15 C14 C16 C30 50.364 20.000 1
D56 CONST_1 C14 C16 C17 C18 180.000 0.000 0
D56 CONST_2 C14 C16 C30 C28 180.000 0.000 0
D56 CONST_3 C16 C30 C28 C20 0.000 0.000 0
D56 var_2 C30 C28 C29 H291 -76.262 20.000 1
D56 CONST_4 C30 C28 C20 C18 0.000 0.000 0
D56 var_3 C28 C20 O21 C22 99.539 20.000 1
D56 var_4 C20 O21 C22 C23 143.789 20.000 1
D56 var_5 O21 C22 C23 N24 106.769 20.000 3
D56 var_6 C22 C23 N24 H241 -86.138 20.000 1
D56 CONST_5 C28 C20 C18 C17 0.000 0.000 0
D56 var_7 C20 C18 C19 H191 -53.497 20.000 1
D56 CONST_6 C20 C18 C17 C16 0.000 0.000 0
D56 CONST_7 O15 C14 N13 C12 0.000 0.000 0
D56 var_8 C14 N13 C12 C31 32.754 20.000 1
D56 CONST_8 N13 C12 C11 C9 180.000 0.000 0
D56 var_9 C12 C11 O12 C13 79.667 20.000 1
D56 var_10 C11 O12 C13 C10 165.264 20.000 1
D56 var_11 O12 C13 C10 H101 138.248 20.000 3
D56 CONST_9 C12 C11 C9 C8 0.000 0.000 0
D56 CONST_10 C11 C9 C8 C7 0.000 0.000 0
D56 CONST_11 N13 C12 C31 C7 180.000 0.000 0
D56 CONST_12 C12 C31 C7 N1 180.000 0.000 0
D56 CONST_13 C31 C7 C8 C9 0.000 0.000 0
D56 var_12 C31 C7 N1 C6 86.308 20.000 1
D56 var_13 C7 N1 C2 C3 150.000 20.000 1
D56 var_14 C7 N1 C6 C5 -150.000 20.000 1
D56 var_15 N1 C6 C5 C4 -60.000 20.000 3
D56 var_16 C6 C5 C4 C3 60.000 20.000 3
D56 var_17 C5 C4 C3 C2 -60.000 20.000 3
D56 var_18 C4 C3 C2 N1 60.000 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
D56 chir_01 N1 C2 C6 C7 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
D56 plan-1 C7 0.020
D56 plan-1 N1 0.020
D56 plan-1 C8 0.020
D56 plan-1 C31 0.020
D56 plan-1 C9 0.020
D56 plan-1 C11 0.020
D56 plan-1 C12 0.020
D56 plan-1 H8 0.020
D56 plan-1 CL 0.020
D56 plan-1 O12 0.020
D56 plan-1 N13 0.020
D56 plan-1 H31 0.020
D56 plan-1 H13 0.020
D56 plan-2 N13 0.020
D56 plan-2 C12 0.020
D56 plan-2 C14 0.020
D56 plan-2 H13 0.020
D56 plan-3 C14 0.020
D56 plan-3 N13 0.020
D56 plan-3 O15 0.020
D56 plan-3 C16 0.020
D56 plan-3 H13 0.020
D56 plan-4 C16 0.020
D56 plan-4 C14 0.020
D56 plan-4 C17 0.020
D56 plan-4 C30 0.020
D56 plan-4 C18 0.020
D56 plan-4 C20 0.020
D56 plan-4 C28 0.020
D56 plan-4 H17 0.020
D56 plan-4 C19 0.020
D56 plan-4 O21 0.020
D56 plan-4 C29 0.020
D56 plan-4 H30 0.020
D56 plan-5 N24 0.020
D56 plan-5 C23 0.020
D56 plan-5 H241 0.020
D56 plan-5 H242 0.020
# ------------------------------------------------------
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