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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
MDC MDC 'N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLA' non-polymer 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDC
#
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
MDC O12 O O -0.500 0.000 0.000 0.000
MDC C12 C CR6 0.000 -0.977 0.028 0.781
MDC C13 C CR6 0.000 -0.806 -0.182 2.229
MDC C9 C C 0.000 0.342 -0.933 2.760
MDC O9 O O 0.000 0.470 -1.081 3.961
MDC N8 N NH1 0.000 1.253 -1.457 1.917
MDC HN8 H H 0.000 1.108 -1.402 0.919
MDC C7 C C1 0.000 2.397 -2.076 2.422
MDC H7 H H 0.000 2.602 -2.048 3.479
MDC C6 C C1 0.000 3.231 -2.698 1.601
MDC H6 H H 0.000 4.176 -3.062 1.967
MDC N4 N N 0.000 2.885 -2.881 0.259
MDC C3 C C 0.000 3.756 -2.718 -0.744
MDC O3 O O 0.000 4.919 -2.398 -0.619
MDC C2 C CH2 0.000 3.060 -2.992 -2.059
MDC H22 H H 0.000 3.504 -3.835 -2.595
MDC H21 H H 0.000 3.044 -2.116 -2.711
MDC C5 C C 0.000 1.656 -3.242 -0.129
MDC O5 O O 0.000 0.717 -3.446 0.611
MDC C1 C CH2 0.000 1.620 -3.349 -1.639
MDC H12 H H 0.000 0.922 -2.640 -2.088
MDC H11 H H 0.000 1.380 -4.359 -1.978
MDC C14 C CR16 0.000 -1.769 0.354 3.075
MDC H14 H H 0.000 -1.682 0.251 4.150
MDC C24 C CR66 0.000 -2.866 1.037 2.500
MDC C15 C CR16 0.000 -3.763 1.756 3.308
MDC H15 H H 0.000 -3.632 1.771 4.383
MDC C16 C CR16 0.000 -4.796 2.434 2.737
MDC H16 H H 0.000 -5.481 2.994 3.361
MDC C17 C CR6 0.000 -4.980 2.413 1.353
MDC C18 C CR16 0.000 -4.122 1.685 0.541
MDC H18 H H 0.000 -4.276 1.662 -0.531
MDC C28 C CR66 0.000 -3.068 0.987 1.106
MDC O11 O O2 -0.500 -2.138 0.236 0.364
MDC N17 N N 0.000 -6.032 3.123 0.786
MDC C21 C CH2 0.000 -6.297 3.014 -0.652
MDC H211 H H 0.000 -7.356 3.203 -0.841
MDC H212 H H 0.000 -6.042 2.009 -0.993
MDC C22 C CH3 0.000 -5.451 4.041 -1.406
MDC H223 H H 0.000 -5.697 5.017 -1.075
MDC H222 H H 0.000 -4.423 3.858 -1.224
MDC H221 H H 0.000 -5.642 3.965 -2.446
MDC C19 C CH2 0.000 -6.875 3.979 1.623
MDC H191 H H 0.000 -7.250 4.813 1.028
MDC H192 H H 0.000 -6.285 4.364 2.457
MDC C20 C CH3 0.000 -8.052 3.165 2.162
MDC H203 H H 0.000 -8.626 2.790 1.354
MDC H202 H H 0.000 -7.689 2.354 2.741
MDC H201 H H 0.000 -8.664 3.782 2.770
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
MDC O12 n/a C12 START
MDC C12 O12 C13 .
MDC C13 C12 C14 .
MDC C9 C13 N8 .
MDC O9 C9 . .
MDC N8 C9 C7 .
MDC HN8 N8 . .
MDC C7 N8 C6 .
MDC H7 C7 . .
MDC C6 C7 N4 .
MDC H6 C6 . .
MDC N4 C6 C5 .
MDC C3 N4 C2 .
MDC O3 C3 . .
MDC C2 C3 H21 .
MDC H22 C2 . .
MDC H21 C2 . .
MDC C5 N4 C1 .
MDC O5 C5 . .
MDC C1 C5 H11 .
MDC H12 C1 . .
MDC H11 C1 . .
MDC C14 C13 C24 .
MDC H14 C14 . .
MDC C24 C14 C15 .
MDC C15 C24 C16 .
MDC H15 C15 . .
MDC C16 C15 C17 .
MDC H16 C16 . .
MDC C17 C16 N17 .
MDC C18 C17 C28 .
MDC H18 C18 . .
MDC C28 C18 O11 .
MDC O11 C28 . .
MDC N17 C17 C19 .
MDC C21 N17 C22 .
MDC H211 C21 . .
MDC H212 C21 . .
MDC C22 C21 H221 .
MDC H223 C22 . .
MDC H222 C22 . .
MDC H221 C22 . .
MDC C19 N17 C20 .
MDC H191 C19 . .
MDC H192 C19 . .
MDC C20 C19 H201 .
MDC H203 C20 . .
MDC H202 C20 . .
MDC H201 C20 . END
MDC C1 C2 . ADD
MDC O11 C12 . ADD
MDC C24 C28 . 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
MDC C1 C2 single 1.524 0.020
MDC C1 C5 single 1.510 0.020
MDC H11 C1 single 1.092 0.020
MDC H12 C1 single 1.092 0.020
MDC C2 C3 single 1.510 0.020
MDC H21 C2 single 1.092 0.020
MDC H22 C2 single 1.092 0.020
MDC O3 C3 double 1.220 0.020
MDC C3 N4 single 1.330 0.020
MDC C5 N4 single 1.330 0.020
MDC N4 C6 single 1.260 0.020
MDC O5 C5 double 1.220 0.020
MDC C6 C7 double 1.330 0.020
MDC H6 C6 single 1.077 0.020
MDC C7 N8 single 1.330 0.020
MDC H7 C7 single 1.077 0.020
MDC N8 C9 single 1.330 0.020
MDC HN8 N8 single 1.010 0.020
MDC O9 C9 double 1.220 0.020
MDC C9 C13 single 1.500 0.020
MDC O11 C12 deloc 1.370 0.020
MDC O11 C28 single 1.370 0.020
MDC C12 O12 deloc 1.250 0.020
MDC C13 C12 single 1.487 0.020
MDC C14 C13 double 1.390 0.020
MDC C24 C14 single 1.390 0.020
MDC H14 C14 single 1.083 0.020
MDC C24 C28 double 1.490 0.020
MDC C15 C24 single 1.390 0.020
MDC C28 C18 single 1.390 0.020
MDC C16 C15 double 1.390 0.020
MDC H15 C15 single 1.083 0.020
MDC C17 C16 single 1.390 0.020
MDC H16 C16 single 1.083 0.020
MDC N17 C17 single 1.400 0.020
MDC C18 C17 double 1.390 0.020
MDC C19 N17 single 1.455 0.020
MDC C21 N17 single 1.455 0.020
MDC H18 C18 single 1.083 0.020
MDC C20 C19 single 1.513 0.020
MDC H191 C19 single 1.092 0.020
MDC H192 C19 single 1.092 0.020
MDC H201 C20 single 1.059 0.020
MDC H202 C20 single 1.059 0.020
MDC H203 C20 single 1.059 0.020
MDC C22 C21 single 1.513 0.020
MDC H211 C21 single 1.092 0.020
MDC H212 C21 single 1.092 0.020
MDC H221 C22 single 1.059 0.020
MDC H222 C22 single 1.059 0.020
MDC H223 C22 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
MDC O12 C12 C13 120.000 3.000
MDC O12 C12 O11 120.000 3.000
MDC C13 C12 O11 120.000 3.000
MDC C12 C13 C9 120.000 3.000
MDC C12 C13 C14 120.000 3.000
MDC C9 C13 C14 120.000 3.000
MDC C13 C9 O9 120.500 3.000
MDC C13 C9 N8 120.000 3.000
MDC O9 C9 N8 123.000 3.000
MDC C9 N8 HN8 120.000 3.000
MDC C9 N8 C7 120.000 3.000
MDC HN8 N8 C7 120.000 3.000
MDC N8 C7 H7 120.000 3.000
MDC N8 C7 C6 120.000 3.000
MDC H7 C7 C6 120.000 3.000
MDC C7 C6 H6 120.000 3.000
MDC C7 C6 N4 120.000 3.000
MDC H6 C6 N4 120.000 3.000
MDC C6 N4 C3 120.000 3.000
MDC C6 N4 C5 120.000 3.000
MDC C3 N4 C5 120.000 3.000
MDC N4 C3 O3 123.000 3.000
MDC N4 C3 C2 116.500 3.000
MDC O3 C3 C2 120.500 3.000
MDC C3 C2 H22 109.470 3.000
MDC C3 C2 H21 109.470 3.000
MDC C3 C2 C1 109.470 3.000
MDC H22 C2 H21 107.900 3.000
MDC H22 C2 C1 109.470 3.000
MDC H21 C2 C1 109.470 3.000
MDC N4 C5 O5 123.000 3.000
MDC N4 C5 C1 116.500 3.000
MDC O5 C5 C1 120.500 3.000
MDC C5 C1 H12 109.470 3.000
MDC C5 C1 H11 109.470 3.000
MDC C5 C1 C2 109.470 3.000
MDC H12 C1 H11 107.900 3.000
MDC H12 C1 C2 109.470 3.000
MDC H11 C1 C2 109.470 3.000
MDC C13 C14 H14 120.000 3.000
MDC C13 C14 C24 120.000 3.000
MDC H14 C14 C24 120.000 3.000
MDC C14 C24 C15 120.000 3.000
MDC C14 C24 C28 120.000 3.000
MDC C15 C24 C28 120.000 3.000
MDC C24 C15 H15 120.000 3.000
MDC C24 C15 C16 120.000 3.000
MDC H15 C15 C16 120.000 3.000
MDC C15 C16 H16 120.000 3.000
MDC C15 C16 C17 120.000 3.000
MDC H16 C16 C17 120.000 3.000
MDC C16 C17 C18 120.000 3.000
MDC C16 C17 N17 120.000 3.000
MDC C18 C17 N17 120.000 3.000
MDC C17 C18 H18 120.000 3.000
MDC C17 C18 C28 120.000 3.000
MDC H18 C18 C28 120.000 3.000
MDC C18 C28 O11 120.000 3.000
MDC C18 C28 C24 120.000 3.000
MDC O11 C28 C24 120.000 3.000
MDC C28 O11 C12 120.000 3.000
MDC C17 N17 C21 120.000 3.000
MDC C17 N17 C19 120.000 3.000
MDC C21 N17 C19 120.000 3.000
MDC N17 C21 H211 109.470 3.000
MDC N17 C21 H212 109.470 3.000
MDC N17 C21 C22 109.500 3.000
MDC H211 C21 H212 107.900 3.000
MDC H211 C21 C22 109.470 3.000
MDC H212 C21 C22 109.470 3.000
MDC C21 C22 H223 109.470 3.000
MDC C21 C22 H222 109.470 3.000
MDC C21 C22 H221 109.470 3.000
MDC H223 C22 H222 109.470 3.000
MDC H223 C22 H221 109.470 3.000
MDC H222 C22 H221 109.470 3.000
MDC N17 C19 H191 109.470 3.000
MDC N17 C19 H192 109.470 3.000
MDC N17 C19 C20 109.500 3.000
MDC H191 C19 H192 107.900 3.000
MDC H191 C19 C20 109.470 3.000
MDC H192 C19 C20 109.470 3.000
MDC C19 C20 H203 109.470 3.000
MDC C19 C20 H202 109.470 3.000
MDC C19 C20 H201 109.470 3.000
MDC H203 C20 H202 109.470 3.000
MDC H203 C20 H201 109.470 3.000
MDC H202 C20 H201 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
MDC CONST_1 O12 C12 C13 C14 150.000 0.000 0
MDC var_1 C12 C13 C9 N8 -0.782 20.000 1
MDC CONST_2 C13 C9 N8 C7 180.000 0.000 0
MDC var_2 C9 N8 C7 C6 173.833 20.000 1
MDC CONST_3 N8 C7 C6 N4 -8.071 0.000 0
MDC var_3 C7 C6 N4 C5 -41.856 20.000 1
MDC CONST_4 C6 N4 C3 C2 180.000 0.000 0
MDC var_4 N4 C3 C2 C1 0.000 20.000 3
MDC CONST_5 C6 N4 C5 C1 180.000 0.000 0
MDC var_5 N4 C5 C1 C2 0.000 20.000 3
MDC var_6 C5 C1 C2 C3 0.000 20.000 3
MDC CONST_6 C12 C13 C14 C24 0.000 0.000 0
MDC CONST_7 C13 C14 C24 C15 180.000 0.000 0
MDC CONST_8 C14 C24 C28 C18 180.000 0.000 0
MDC CONST_9 C14 C24 C15 C16 180.000 0.000 0
MDC CONST_10 C24 C15 C16 C17 0.000 0.000 0
MDC CONST_11 C15 C16 C17 N17 180.000 0.000 0
MDC CONST_12 C16 C17 C18 C28 0.000 0.000 0
MDC CONST_13 C17 C18 C28 O11 180.000 0.000 0
MDC CONST_14 C18 C28 O11 C12 150.000 0.000 0
MDC CONST_15 C28 O11 C12 O12 -150.000 0.000 0
MDC var_7 C16 C17 N17 C19 5.150 20.000 1
MDC var_8 C17 N17 C21 C22 -87.099 20.000 1
MDC var_9 N17 C21 C22 H221 -179.953 20.000 3
MDC var_10 C17 N17 C19 C20 -90.012 20.000 1
MDC var_11 N17 C19 C20 H201 179.989 20.000 3
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
MDC plan-1 C3 0.020
MDC plan-1 C2 0.020
MDC plan-1 O3 0.020
MDC plan-1 N4 0.020
MDC plan-2 N4 0.020
MDC plan-2 C3 0.020
MDC plan-2 C5 0.020
MDC plan-2 C6 0.020
MDC plan-2 H6 0.020
MDC plan-3 C5 0.020
MDC plan-3 C1 0.020
MDC plan-3 N4 0.020
MDC plan-3 O5 0.020
MDC plan-4 C6 0.020
MDC plan-4 N4 0.020
MDC plan-4 C7 0.020
MDC plan-4 H6 0.020
MDC plan-4 N8 0.020
MDC plan-4 H7 0.020
MDC plan-4 HN8 0.020
MDC plan-5 N8 0.020
MDC plan-5 C7 0.020
MDC plan-5 C9 0.020
MDC plan-5 HN8 0.020
MDC plan-5 H7 0.020
MDC plan-6 C9 0.020
MDC plan-6 N8 0.020
MDC plan-6 O9 0.020
MDC plan-6 C13 0.020
MDC plan-6 HN8 0.020
MDC plan-7 C12 0.020
MDC plan-7 O11 0.020
MDC plan-7 O12 0.020
MDC plan-7 C13 0.020
MDC plan-7 C14 0.020
MDC plan-7 C9 0.020
MDC plan-7 C24 0.020
MDC plan-7 H14 0.020
MDC plan-7 C28 0.020
MDC plan-7 C15 0.020
MDC plan-7 C16 0.020
MDC plan-7 C17 0.020
MDC plan-7 C18 0.020
MDC plan-7 H15 0.020
MDC plan-7 H16 0.020
MDC plan-7 N17 0.020
MDC plan-7 H18 0.020
MDC plan-8 N17 0.020
MDC plan-8 C17 0.020
MDC plan-8 C19 0.020
MDC plan-8 C21 0.020
# ------------------------------------------------------
|
