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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
D55 D55 '4-(2-aminoethoxy)-N-(2,5-diethoxyphe' non-polymer 55 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D55
#
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
D55 O15 O O 0.000 0.000 0.000 0.000
D55 C14 C C 0.000 0.602 -1.003 0.293
D55 N13 N NH1 0.000 1.222 -1.137 1.478
D55 H13 H H 0.000 1.698 -2.011 1.650
D55 C12 C CR6 0.000 1.270 -0.169 2.507
D55 C31 C CR16 0.000 0.123 0.240 3.174
D55 H31 H H 0.000 -0.834 -0.184 2.897
D55 C7 C CR6 0.000 0.182 1.186 4.192
D55 C8 C CR16 0.000 1.411 1.744 4.524
D55 H8 H H 0.000 1.468 2.492 5.305
D55 O3 O O2 0.000 -0.946 1.586 4.868
D55 C5 C CH2 0.000 -2.168 0.815 4.671
D55 H5C1 H H 0.000 -1.931 -0.251 4.647
D55 H5C2 H H 0.000 -2.637 1.103 3.728
D55 C6 C CH3 0.000 -3.115 1.096 5.813
D55 H6C3 H H 0.000 -3.455 2.097 5.751
D55 H6C2 H H 0.000 -3.943 0.438 5.755
D55 H6C1 H H 0.000 -2.612 0.950 6.733
D55 C11 C CR6 0.000 2.509 0.394 2.860
D55 C9 C CR16 0.000 2.561 1.353 3.866
D55 H9 H H 0.000 3.511 1.797 4.135
D55 O8 O O2 0.000 3.586 -0.052 2.135
D55 C3 C CH2 0.000 4.602 0.907 1.773
D55 H3C1 H H 0.000 4.824 1.550 2.628
D55 H3C2 H H 0.000 4.251 1.519 0.940
D55 C2 C CH3 0.000 5.848 0.166 1.363
D55 H2C3 H H 0.000 6.700 0.703 1.689
D55 H2C2 H H 0.000 5.846 -0.796 1.805
D55 H2C1 H H 0.000 5.871 0.072 0.309
D55 C16 C CR6 0.000 0.677 -2.173 -0.647
D55 C30 C CR16 0.000 0.449 -3.459 -0.177
D55 H30 H H 0.000 0.223 -3.607 0.872
D55 C28 C CR6 0.000 0.505 -4.557 -1.022
D55 C29 C CH3 0.000 0.258 -5.945 -0.491
D55 H293 H H 0.000 1.135 -6.528 -0.605
D55 H292 H H 0.000 0.002 -5.891 0.535
D55 H291 H H 0.000 -0.536 -6.393 -1.030
D55 C20 C CR6 0.000 0.801 -4.359 -2.382
D55 C18 C CR6 0.000 1.033 -3.062 -2.878
D55 C19 C CH3 0.000 1.345 -2.835 -4.334
D55 H193 H H 0.000 2.101 -2.099 -4.423
D55 H192 H H 0.000 1.682 -3.741 -4.768
D55 H191 H H 0.000 0.472 -2.507 -4.835
D55 C17 C CR16 0.000 0.965 -1.989 -1.996
D55 H17 H H 0.000 1.139 -0.987 -2.367
D55 O21 O O2 0.000 0.842 -5.463 -3.200
D55 C22 C CH2 0.000 2.134 -6.046 -3.476
D55 H221 H H 0.000 2.749 -6.037 -2.575
D55 H222 H H 0.000 2.637 -5.483 -4.265
D55 C23 C CH2 0.000 1.921 -7.478 -3.932
D55 H231 H H 0.000 1.168 -7.928 -3.282
D55 H232 H H 0.000 2.867 -8.011 -3.814
D55 N24 N NH2 0.000 1.473 -7.566 -5.347
D55 H242 H H 0.000 2.124 -7.832 -6.080
D55 H241 H H 0.000 0.509 -7.361 -5.598
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
D55 O15 n/a C14 START
D55 C14 O15 C16 .
D55 N13 C14 C12 .
D55 H13 N13 . .
D55 C12 N13 C11 .
D55 C31 C12 C7 .
D55 H31 C31 . .
D55 C7 C31 O3 .
D55 C8 C7 H8 .
D55 H8 C8 . .
D55 O3 C7 C5 .
D55 C5 O3 C6 .
D55 H5C1 C5 . .
D55 H5C2 C5 . .
D55 C6 C5 H6C1 .
D55 H6C3 C6 . .
D55 H6C2 C6 . .
D55 H6C1 C6 . .
D55 C11 C12 O8 .
D55 C9 C11 H9 .
D55 H9 C9 . .
D55 O8 C11 C3 .
D55 C3 O8 C2 .
D55 H3C1 C3 . .
D55 H3C2 C3 . .
D55 C2 C3 H2C1 .
D55 H2C3 C2 . .
D55 H2C2 C2 . .
D55 H2C1 C2 . .
D55 C16 C14 C30 .
D55 C30 C16 C28 .
D55 H30 C30 . .
D55 C28 C30 C20 .
D55 C29 C28 H291 .
D55 H293 C29 . .
D55 H292 C29 . .
D55 H291 C29 . .
D55 C20 C28 O21 .
D55 C18 C20 C17 .
D55 C19 C18 H191 .
D55 H193 C19 . .
D55 H192 C19 . .
D55 H191 C19 . .
D55 C17 C18 H17 .
D55 H17 C17 . .
D55 O21 C20 C22 .
D55 C22 O21 C23 .
D55 H221 C22 . .
D55 H222 C22 . .
D55 C23 C22 N24 .
D55 H231 C23 . .
D55 H232 C23 . .
D55 N24 C23 H241 .
D55 H242 N24 . .
D55 H241 N24 . END
D55 C9 C8 . ADD
D55 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
D55 C2 C3 single 1.513 0.020
D55 C3 O8 single 1.426 0.020
D55 C6 C5 single 1.513 0.020
D55 C5 O3 single 1.426 0.020
D55 C8 C7 double 1.390 0.020
D55 C7 C31 single 1.390 0.020
D55 O3 C7 single 1.370 0.020
D55 C9 C8 single 1.390 0.020
D55 C9 C11 double 1.390 0.020
D55 C11 C12 single 1.487 0.020
D55 O8 C11 single 1.370 0.020
D55 C12 N13 single 1.350 0.020
D55 C31 C12 double 1.390 0.020
D55 N13 C14 single 1.330 0.020
D55 C14 O15 double 1.220 0.020
D55 C16 C14 single 1.500 0.020
D55 C16 C17 single 1.390 0.020
D55 C30 C16 double 1.390 0.020
D55 C17 C18 double 1.390 0.020
D55 C19 C18 single 1.506 0.020
D55 C18 C20 single 1.487 0.020
D55 O21 C20 single 1.370 0.020
D55 C20 C28 double 1.487 0.020
D55 C22 O21 single 1.426 0.020
D55 C23 C22 single 1.524 0.020
D55 N24 C23 single 1.450 0.020
D55 C29 C28 single 1.506 0.020
D55 C28 C30 single 1.390 0.020
D55 H2C1 C2 single 1.059 0.020
D55 H2C2 C2 single 1.059 0.020
D55 H2C3 C2 single 1.059 0.020
D55 H3C1 C3 single 1.092 0.020
D55 H3C2 C3 single 1.092 0.020
D55 H5C1 C5 single 1.092 0.020
D55 H5C2 C5 single 1.092 0.020
D55 H6C1 C6 single 1.059 0.020
D55 H6C2 C6 single 1.059 0.020
D55 H6C3 C6 single 1.059 0.020
D55 H8 C8 single 1.083 0.020
D55 H31 C31 single 1.083 0.020
D55 H9 C9 single 1.083 0.020
D55 H13 N13 single 1.010 0.020
D55 H17 C17 single 1.083 0.020
D55 H30 C30 single 1.083 0.020
D55 H191 C19 single 1.059 0.020
D55 H192 C19 single 1.059 0.020
D55 H193 C19 single 1.059 0.020
D55 H221 C22 single 1.092 0.020
D55 H222 C22 single 1.092 0.020
D55 H231 C23 single 1.092 0.020
D55 H232 C23 single 1.092 0.020
D55 H241 N24 single 1.010 0.020
D55 H242 N24 single 1.010 0.020
D55 H291 C29 single 1.059 0.020
D55 H292 C29 single 1.059 0.020
D55 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
D55 O15 C14 N13 123.000 3.000
D55 O15 C14 C16 120.500 3.000
D55 N13 C14 C16 120.000 3.000
D55 C14 N13 H13 120.000 3.000
D55 C14 N13 C12 120.000 3.000
D55 H13 N13 C12 120.000 3.000
D55 N13 C12 C31 120.000 3.000
D55 N13 C12 C11 120.000 3.000
D55 C31 C12 C11 120.000 3.000
D55 C12 C31 H31 120.000 3.000
D55 C12 C31 C7 120.000 3.000
D55 H31 C31 C7 120.000 3.000
D55 C31 C7 C8 120.000 3.000
D55 C31 C7 O3 120.000 3.000
D55 C8 C7 O3 120.000 3.000
D55 C7 C8 H8 120.000 3.000
D55 C7 C8 C9 120.000 3.000
D55 H8 C8 C9 120.000 3.000
D55 C7 O3 C5 120.000 3.000
D55 O3 C5 H5C1 109.470 3.000
D55 O3 C5 H5C2 109.470 3.000
D55 O3 C5 C6 109.470 3.000
D55 H5C1 C5 H5C2 107.900 3.000
D55 H5C1 C5 C6 109.470 3.000
D55 H5C2 C5 C6 109.470 3.000
D55 C5 C6 H6C3 109.470 3.000
D55 C5 C6 H6C2 109.470 3.000
D55 C5 C6 H6C1 109.470 3.000
D55 H6C3 C6 H6C2 109.470 3.000
D55 H6C3 C6 H6C1 109.470 3.000
D55 H6C2 C6 H6C1 109.470 3.000
D55 C12 C11 C9 120.000 3.000
D55 C12 C11 O8 120.000 3.000
D55 C9 C11 O8 120.000 3.000
D55 C11 C9 H9 120.000 3.000
D55 C11 C9 C8 120.000 3.000
D55 H9 C9 C8 120.000 3.000
D55 C11 O8 C3 120.000 3.000
D55 O8 C3 H3C1 109.470 3.000
D55 O8 C3 H3C2 109.470 3.000
D55 O8 C3 C2 109.470 3.000
D55 H3C1 C3 H3C2 107.900 3.000
D55 H3C1 C3 C2 109.470 3.000
D55 H3C2 C3 C2 109.470 3.000
D55 C3 C2 H2C3 109.470 3.000
D55 C3 C2 H2C2 109.470 3.000
D55 C3 C2 H2C1 109.470 3.000
D55 H2C3 C2 H2C2 109.470 3.000
D55 H2C3 C2 H2C1 109.470 3.000
D55 H2C2 C2 H2C1 109.470 3.000
D55 C14 C16 C30 120.000 3.000
D55 C14 C16 C17 120.000 3.000
D55 C30 C16 C17 120.000 3.000
D55 C16 C30 H30 120.000 3.000
D55 C16 C30 C28 120.000 3.000
D55 H30 C30 C28 120.000 3.000
D55 C30 C28 C29 120.000 3.000
D55 C30 C28 C20 120.000 3.000
D55 C29 C28 C20 120.000 3.000
D55 C28 C29 H293 109.470 3.000
D55 C28 C29 H292 109.470 3.000
D55 C28 C29 H291 109.470 3.000
D55 H293 C29 H292 109.470 3.000
D55 H293 C29 H291 109.470 3.000
D55 H292 C29 H291 109.470 3.000
D55 C28 C20 C18 120.000 3.000
D55 C28 C20 O21 120.000 3.000
D55 C18 C20 O21 120.000 3.000
D55 C20 C18 C19 120.000 3.000
D55 C20 C18 C17 120.000 3.000
D55 C19 C18 C17 120.000 3.000
D55 C18 C19 H193 109.470 3.000
D55 C18 C19 H192 109.470 3.000
D55 C18 C19 H191 109.470 3.000
D55 H193 C19 H192 109.470 3.000
D55 H193 C19 H191 109.470 3.000
D55 H192 C19 H191 109.470 3.000
D55 C18 C17 H17 120.000 3.000
D55 C18 C17 C16 120.000 3.000
D55 H17 C17 C16 120.000 3.000
D55 C20 O21 C22 120.000 3.000
D55 O21 C22 H221 109.470 3.000
D55 O21 C22 H222 109.470 3.000
D55 O21 C22 C23 109.470 3.000
D55 H221 C22 H222 107.900 3.000
D55 H221 C22 C23 109.470 3.000
D55 H222 C22 C23 109.470 3.000
D55 C22 C23 H231 109.470 3.000
D55 C22 C23 H232 109.470 3.000
D55 C22 C23 N24 109.470 3.000
D55 H231 C23 H232 107.900 3.000
D55 H231 C23 N24 109.470 3.000
D55 H232 C23 N24 109.470 3.000
D55 C23 N24 H242 120.000 3.000
D55 C23 N24 H241 120.000 3.000
D55 H242 N24 H241 120.000 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
D55 CONST_1 O15 C14 N13 C12 0.000 0.000 0
D55 var_1 C14 N13 C12 C11 -115.262 20.000 1
D55 CONST_2 N13 C12 C31 C7 180.000 0.000 0
D55 CONST_3 C12 C31 C7 O3 180.000 0.000 0
D55 CONST_4 C31 C7 C8 C9 0.000 0.000 0
D55 var_2 C31 C7 O3 C5 11.487 20.000 1
D55 var_3 C7 O3 C5 C6 160.656 20.000 1
D55 var_4 O3 C5 C6 H6C1 -51.808 20.000 3
D55 CONST_5 N13 C12 C11 O8 0.000 0.000 0
D55 CONST_6 C12 C11 C9 C8 0.000 0.000 0
D55 CONST_7 C11 C9 C8 C7 0.000 0.000 0
D55 var_5 C12 C11 O8 C3 141.271 20.000 1
D55 var_6 C11 O8 C3 C2 163.317 20.000 1
D55 var_7 O8 C3 C2 H2C1 96.300 20.000 3
D55 var_8 O15 C14 C16 C30 -133.649 20.000 1
D55 CONST_8 C14 C16 C17 C18 180.000 0.000 0
D55 CONST_9 C14 C16 C30 C28 180.000 0.000 0
D55 CONST_10 C16 C30 C28 C20 0.000 0.000 0
D55 var_9 C30 C28 C29 H291 123.245 20.000 1
D55 CONST_11 C30 C28 C20 O21 180.000 0.000 0
D55 CONST_12 C28 C20 C18 C17 0.000 0.000 0
D55 var_10 C20 C18 C19 H191 100.361 20.000 1
D55 CONST_13 C20 C18 C17 C16 0.000 0.000 0
D55 var_11 C28 C20 O21 C22 -97.226 20.000 1
D55 var_12 C20 O21 C22 C23 159.306 20.000 1
D55 var_13 O21 C22 C23 N24 77.922 20.000 3
D55 var_14 C22 C23 N24 H241 -77.041 20.000 1
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
D55 plan-1 C9 0.020
D55 plan-1 C8 0.020
D55 plan-1 C11 0.020
D55 plan-1 H9 0.020
D55 plan-1 C7 0.020
D55 plan-1 C31 0.020
D55 plan-1 C12 0.020
D55 plan-1 H8 0.020
D55 plan-1 O3 0.020
D55 plan-1 H31 0.020
D55 plan-1 N13 0.020
D55 plan-1 O8 0.020
D55 plan-1 H13 0.020
D55 plan-2 N13 0.020
D55 plan-2 C12 0.020
D55 plan-2 C14 0.020
D55 plan-2 H13 0.020
D55 plan-3 C14 0.020
D55 plan-3 N13 0.020
D55 plan-3 O15 0.020
D55 plan-3 C16 0.020
D55 plan-3 H13 0.020
D55 plan-4 C16 0.020
D55 plan-4 C14 0.020
D55 plan-4 C17 0.020
D55 plan-4 C30 0.020
D55 plan-4 C18 0.020
D55 plan-4 C20 0.020
D55 plan-4 C28 0.020
D55 plan-4 H17 0.020
D55 plan-4 C19 0.020
D55 plan-4 O21 0.020
D55 plan-4 C29 0.020
D55 plan-4 H30 0.020
D55 plan-5 N24 0.020
D55 plan-5 C23 0.020
D55 plan-5 H241 0.020
D55 plan-5 H242 0.020
# ------------------------------------------------------
|
