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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
AL4 AL4 '(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-ME' non-polymer 41 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL4
#
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
AL4 O4B O OS 0.000 0.000 0.000 0.000
AL4 S7 S ST 0.000 -1.043 -0.929 -0.261
AL4 O3B O OS 0.000 -1.290 -2.129 0.459
AL4 N8 N N 0.000 -0.900 -1.362 -1.874
AL4 C11 C CH2 0.000 -0.364 -2.658 -2.297
AL4 H111 H H 0.000 -0.823 -2.951 -3.244
AL4 H112 H H 0.000 -0.588 -3.410 -1.538
AL4 C12 C CH2 0.000 1.151 -2.548 -2.477
AL4 H121 H H 0.000 1.372 -1.797 -3.238
AL4 H122 H H 0.000 1.550 -3.514 -2.793
AL4 O13 O O2 0.000 1.752 -2.165 -1.239
AL4 C14 C CH3 0.000 3.160 -2.080 -1.472
AL4 H143 H H 0.000 3.523 -3.023 -1.789
AL4 H142 H H 0.000 3.351 -1.358 -2.222
AL4 H141 H H 0.000 3.650 -1.797 -0.577
AL4 C9 C CH2 0.000 -1.356 -0.341 -2.836
AL4 H92 H H 0.000 -1.113 -0.684 -3.844
AL4 H91 H H 0.000 -0.824 0.589 -2.630
AL4 C6 C CR5 0.000 -2.543 -0.017 -0.235
AL4 S2 S S2 0.000 -3.434 0.653 1.131
AL4 C3 C CR5 0.000 -4.766 1.394 0.196
AL4 S1 S ST 0.000 -6.155 2.309 0.776
AL4 O2A O OS 0.000 -6.587 3.097 -0.325
AL4 N21 N NH2 0.000 -7.376 1.228 1.061
AL4 HNL2 H H 0.000 -7.241 0.232 0.896
AL4 HNL1 H H 0.000 -8.282 1.542 1.406
AL4 O1A O OS 0.000 -5.781 2.813 2.051
AL4 C5 C CR5 0.000 -3.273 0.326 -1.331
AL4 C4 C CR15 0.000 -4.429 1.070 -1.074
AL4 H4 H H 0.000 -5.057 1.389 -1.897
AL4 C10 C CH1 0.000 -2.854 -0.105 -2.727
AL4 H10 H H 0.000 -3.380 -1.034 -2.985
AL4 N15 N NH1 0.000 -3.241 0.940 -3.683
AL4 HNF H H 0.000 -3.319 1.930 -3.495
AL4 C16 C CH2 0.000 -3.492 0.270 -4.965
AL4 H161 H H 0.000 -4.229 -0.523 -4.822
AL4 H162 H H 0.000 -2.561 -0.163 -5.337
AL4 C17 C CH3 0.000 -4.023 1.285 -5.978
AL4 H173 H H 0.000 -4.928 1.706 -5.619
AL4 H172 H H 0.000 -3.309 2.056 -6.118
AL4 H171 H H 0.000 -4.205 0.802 -6.904
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
AL4 O4B n/a S7 START
AL4 S7 O4B C6 .
AL4 O3B S7 . .
AL4 N8 S7 C9 .
AL4 C11 N8 C12 .
AL4 H111 C11 . .
AL4 H112 C11 . .
AL4 C12 C11 O13 .
AL4 H121 C12 . .
AL4 H122 C12 . .
AL4 O13 C12 C14 .
AL4 C14 O13 H141 .
AL4 H143 C14 . .
AL4 H142 C14 . .
AL4 H141 C14 . .
AL4 C9 N8 H91 .
AL4 H92 C9 . .
AL4 H91 C9 . .
AL4 C6 S7 C5 .
AL4 S2 C6 C3 .
AL4 C3 S2 S1 .
AL4 S1 C3 O1A .
AL4 O2A S1 . .
AL4 N21 S1 HNL1 .
AL4 HNL2 N21 . .
AL4 HNL1 N21 . .
AL4 O1A S1 . .
AL4 C5 C6 C10 .
AL4 C4 C5 H4 .
AL4 H4 C4 . .
AL4 C10 C5 N15 .
AL4 H10 C10 . .
AL4 N15 C10 C16 .
AL4 HNF N15 . .
AL4 C16 N15 C17 .
AL4 H161 C16 . .
AL4 H162 C16 . .
AL4 C17 C16 H171 .
AL4 H173 C17 . .
AL4 H172 C17 . .
AL4 H171 C17 . END
AL4 C3 C4 . ADD
AL4 C9 C10 . 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
AL4 S1 C3 single 1.645 0.020
AL4 C3 C4 double 1.387 0.020
AL4 C3 S2 single 1.745 0.020
AL4 C9 C10 single 1.524 0.020
AL4 C9 N8 single 1.455 0.020
AL4 H91 C9 single 1.092 0.020
AL4 H92 C9 single 1.092 0.020
AL4 C10 C5 single 1.480 0.020
AL4 N15 C10 single 1.450 0.020
AL4 H10 C10 single 1.099 0.020
AL4 C12 C11 single 1.524 0.020
AL4 C11 N8 single 1.455 0.020
AL4 H111 C11 single 1.092 0.020
AL4 H112 C11 single 1.092 0.020
AL4 O13 C12 single 1.426 0.020
AL4 H121 C12 single 1.092 0.020
AL4 H122 C12 single 1.092 0.020
AL4 C14 O13 single 1.426 0.020
AL4 H141 C14 single 1.059 0.020
AL4 H142 C14 single 1.059 0.020
AL4 H143 C14 single 1.059 0.020
AL4 C16 N15 single 1.450 0.020
AL4 C17 C16 single 1.513 0.020
AL4 H161 C16 single 1.092 0.020
AL4 H162 C16 single 1.092 0.020
AL4 O1A S1 double 1.436 0.020
AL4 O2A S1 double 1.436 0.020
AL4 N21 S1 single 1.600 0.020
AL4 HNL1 N21 single 1.010 0.020
AL4 HNL2 N21 single 1.010 0.020
AL4 C4 C5 single 1.387 0.020
AL4 H4 C4 single 1.083 0.020
AL4 C5 C6 double 1.490 0.020
AL4 S2 C6 single 1.745 0.020
AL4 C6 S7 single 1.645 0.020
AL4 O3B S7 double 1.436 0.020
AL4 S7 O4B double 1.436 0.020
AL4 N8 S7 single 1.520 0.020
AL4 HNF N15 single 1.010 0.020
AL4 H171 C17 single 1.059 0.020
AL4 H172 C17 single 1.059 0.020
AL4 H173 C17 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
AL4 O4B S7 O3B 109.500 3.000
AL4 O4B S7 N8 109.500 3.000
AL4 O4B S7 C6 109.500 3.000
AL4 O3B S7 N8 109.500 3.000
AL4 O3B S7 C6 109.500 3.000
AL4 N8 S7 C6 109.500 3.000
AL4 S7 N8 C11 120.000 3.000
AL4 S7 N8 C9 120.000 3.000
AL4 C11 N8 C9 120.000 3.000
AL4 N8 C11 H111 109.470 3.000
AL4 N8 C11 H112 109.470 3.000
AL4 N8 C11 C12 105.000 3.000
AL4 H111 C11 H112 107.900 3.000
AL4 H111 C11 C12 109.470 3.000
AL4 H112 C11 C12 109.470 3.000
AL4 C11 C12 H121 109.470 3.000
AL4 C11 C12 H122 109.470 3.000
AL4 C11 C12 O13 109.470 3.000
AL4 H121 C12 H122 107.900 3.000
AL4 H121 C12 O13 109.470 3.000
AL4 H122 C12 O13 109.470 3.000
AL4 C12 O13 C14 111.800 3.000
AL4 O13 C14 H143 109.470 3.000
AL4 O13 C14 H142 109.470 3.000
AL4 O13 C14 H141 109.470 3.000
AL4 H143 C14 H142 109.470 3.000
AL4 H143 C14 H141 109.470 3.000
AL4 H142 C14 H141 109.470 3.000
AL4 N8 C9 H92 109.470 3.000
AL4 N8 C9 H91 109.470 3.000
AL4 N8 C9 C10 105.000 3.000
AL4 H92 C9 H91 107.900 3.000
AL4 H92 C9 C10 109.470 3.000
AL4 H91 C9 C10 109.470 3.000
AL4 S7 C6 S2 108.000 3.000
AL4 S7 C6 C5 108.000 3.000
AL4 S2 C6 C5 108.000 3.000
AL4 C6 S2 C3 97.396 3.000
AL4 S2 C3 S1 108.000 3.000
AL4 S2 C3 C4 108.000 3.000
AL4 S1 C3 C4 108.000 3.000
AL4 C3 S1 N21 109.500 3.000
AL4 C3 S1 O2A 109.500 3.000
AL4 C3 S1 O1A 109.500 3.000
AL4 N21 S1 O2A 109.500 3.000
AL4 N21 S1 O1A 109.500 3.000
AL4 O2A S1 O1A 109.500 3.000
AL4 S1 N21 HNL2 120.000 3.000
AL4 S1 N21 HNL1 120.000 3.000
AL4 HNL2 N21 HNL1 120.000 3.000
AL4 C6 C5 C4 108.000 3.000
AL4 C6 C5 C10 126.000 3.000
AL4 C4 C5 C10 108.000 3.000
AL4 C5 C4 H4 126.000 3.000
AL4 C5 C4 C3 108.000 3.000
AL4 H4 C4 C3 126.000 3.000
AL4 C5 C10 H10 109.470 3.000
AL4 C5 C10 N15 109.470 3.000
AL4 C5 C10 C9 109.470 3.000
AL4 H10 C10 N15 108.550 3.000
AL4 H10 C10 C9 108.340 3.000
AL4 N15 C10 C9 110.000 3.000
AL4 C10 N15 HNF 118.500 3.000
AL4 C10 N15 C16 120.000 3.000
AL4 HNF N15 C16 118.500 3.000
AL4 N15 C16 H161 109.470 3.000
AL4 N15 C16 H162 109.470 3.000
AL4 N15 C16 C17 112.000 3.000
AL4 H161 C16 H162 107.900 3.000
AL4 H161 C16 C17 109.470 3.000
AL4 H162 C16 C17 109.470 3.000
AL4 C16 C17 H173 109.470 3.000
AL4 C16 C17 H172 109.470 3.000
AL4 C16 C17 H171 109.470 3.000
AL4 H173 C17 H172 109.470 3.000
AL4 H173 C17 H171 109.470 3.000
AL4 H172 C17 H171 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
AL4 var_1 O4B S7 N8 C9 -60.000 20.000 1
AL4 var_2 S7 N8 C11 C12 -89.965 20.000 1
AL4 var_3 N8 C11 C12 O13 59.996 20.000 3
AL4 var_4 C11 C12 O13 C14 179.969 20.000 1
AL4 var_5 C12 O13 C14 H141 179.953 20.000 1
AL4 var_6 S7 N8 C9 C10 -60.000 20.000 1
AL4 var_7 N8 C9 C10 C5 60.000 20.000 3
AL4 var_8 O4B S7 C6 C5 120.000 20.000 1
AL4 CONST_1 S7 C6 S2 C3 180.000 0.000 0
AL4 CONST_2 C6 S2 C3 S1 180.000 0.000 0
AL4 CONST_3 S2 C3 C4 C5 0.000 0.000 0
AL4 var_9 S2 C3 S1 O1A 22.576 20.000 1
AL4 var_10 C3 S1 N21 HNL1 179.990 20.000 1
AL4 CONST_4 S7 C6 C5 C10 0.000 0.000 0
AL4 CONST_5 C6 C5 C4 C3 0.000 0.000 0
AL4 var_11 C6 C5 C10 N15 -150.000 20.000 1
AL4 var_12 C5 C10 N15 C16 -150.830 20.000 3
AL4 var_13 C10 N15 C16 C17 174.892 20.000 3
AL4 var_14 N15 C16 C17 H171 179.982 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
AL4 chir_01 C10 C9 C5 N15 negativ
AL4 chir_02 S1 C3 O1A O2A negativ
AL4 chir_03 S7 C6 O3B O4B 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
AL4 plan-1 C3 0.020
AL4 plan-1 S1 0.020
AL4 plan-1 C4 0.020
AL4 plan-1 S2 0.020
AL4 plan-1 C5 0.020
AL4 plan-1 C6 0.020
AL4 plan-1 H4 0.020
AL4 plan-1 C10 0.020
AL4 plan-1 S7 0.020
AL4 plan-2 N21 0.020
AL4 plan-2 S1 0.020
AL4 plan-2 HNL1 0.020
AL4 plan-2 HNL2 0.020
AL4 plan-3 N8 0.020
AL4 plan-3 C9 0.020
AL4 plan-3 C11 0.020
AL4 plan-3 S7 0.020
AL4 plan-4 N15 0.020
AL4 plan-4 C10 0.020
AL4 plan-4 C16 0.020
AL4 plan-4 HNF 0.020
# ------------------------------------------------------
|
