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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
ALP ALP '2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DI' non-polymer 29 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALP
#
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
ALP O82 O OC -0.500 0.000 0.000 0.000
ALP C8 C C 0.000 -1.238 0.148 0.100
ALP O81 O OC -0.500 -1.812 1.060 -0.536
ALP C6 C CH1 0.000 -2.039 -0.771 0.986
ALP H6 H H 0.000 -1.577 -1.768 0.965
ALP C5 C CT 0.000 -1.978 -0.230 2.432
ALP C51 C CH3 0.000 -1.084 1.008 2.517
ALP H513 H H 0.000 -0.091 0.746 2.258
ALP H512 H H 0.000 -1.439 1.747 1.846
ALP H511 H H 0.000 -1.102 1.390 3.505
ALP C52 C CH3 0.000 -1.501 -1.313 3.401
ALP H523 H H 0.000 -2.140 -2.155 3.333
ALP H522 H H 0.000 -0.512 -1.600 3.153
ALP H521 H H 0.000 -1.520 -0.936 4.391
ALP S4 S S2 0.000 -3.742 0.204 2.745
ALP N7 N NH1 0.000 -3.398 -0.873 0.448
ALP HN7 H H 0.000 -3.690 -1.580 -0.211
ALP C3 C CH1 0.000 -4.302 0.187 0.984
ALP H3 H H 0.000 -4.117 1.154 0.496
ALP C2 C CH1 0.000 -5.771 -0.222 0.869
ALP H2 H H 0.000 -5.910 -1.218 1.311
ALP C1 C C 0.000 -6.172 -0.256 -0.583
ALP O2 O OC -0.500 -7.341 -0.569 -0.902
ALP O1 O OC -0.500 -5.335 0.027 -1.468
ALP C21 C CH2 0.000 -6.642 0.791 1.614
ALP H211 H H 0.000 -6.504 1.782 1.175
ALP H212 H H 0.000 -6.351 0.817 2.666
ALP O22 O OH1 0.000 -8.015 0.408 1.507
ALP H22 H H 0.000 -8.566 1.049 1.978
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
ALP O82 n/a C8 START
ALP C8 O82 C6 .
ALP O81 C8 . .
ALP C6 C8 N7 .
ALP H6 C6 . .
ALP C5 C6 S4 .
ALP C51 C5 H511 .
ALP H513 C51 . .
ALP H512 C51 . .
ALP H511 C51 . .
ALP C52 C5 H521 .
ALP H523 C52 . .
ALP H522 C52 . .
ALP H521 C52 . .
ALP S4 C5 . .
ALP N7 C6 C3 .
ALP HN7 N7 . .
ALP C3 N7 C2 .
ALP H3 C3 . .
ALP C2 C3 C21 .
ALP H2 C2 . .
ALP C1 C2 O1 .
ALP O2 C1 . .
ALP O1 C1 . .
ALP C21 C2 O22 .
ALP H211 C21 . .
ALP H212 C21 . .
ALP O22 C21 H22 .
ALP H22 O22 . END
ALP C3 S4 . 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
ALP O1 C1 deloc 1.250 0.020
ALP O2 C1 deloc 1.250 0.020
ALP C1 C2 single 1.500 0.020
ALP C21 C2 single 1.524 0.020
ALP C2 C3 single 1.524 0.020
ALP H2 C2 single 1.099 0.020
ALP O22 C21 single 1.432 0.020
ALP H211 C21 single 1.092 0.020
ALP H212 C21 single 1.092 0.020
ALP H22 O22 single 0.967 0.020
ALP C3 S4 single 1.765 0.020
ALP C3 N7 single 1.450 0.020
ALP H3 C3 single 1.099 0.020
ALP S4 C5 single 1.762 0.020
ALP C51 C5 single 1.524 0.020
ALP C52 C5 single 1.524 0.020
ALP C5 C6 single 1.524 0.020
ALP H511 C51 single 1.059 0.020
ALP H512 C51 single 1.059 0.020
ALP H513 C51 single 1.059 0.020
ALP H521 C52 single 1.059 0.020
ALP H522 C52 single 1.059 0.020
ALP H523 C52 single 1.059 0.020
ALP C6 C8 single 1.500 0.020
ALP N7 C6 single 1.450 0.020
ALP H6 C6 single 1.099 0.020
ALP O81 C8 deloc 1.250 0.020
ALP C8 O82 deloc 1.250 0.020
ALP HN7 N7 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
ALP O82 C8 O81 123.000 3.000
ALP O82 C8 C6 118.500 3.000
ALP O81 C8 C6 118.500 3.000
ALP C8 C6 H6 108.810 3.000
ALP C8 C6 C5 109.470 3.000
ALP C8 C6 N7 111.600 3.000
ALP H6 C6 C5 108.340 3.000
ALP H6 C6 N7 108.550 3.000
ALP C5 C6 N7 110.000 3.000
ALP C6 C5 C52 111.000 3.000
ALP C6 C5 C51 111.000 3.000
ALP C6 C5 S4 109.500 3.000
ALP C52 C5 C51 111.000 3.000
ALP C52 C5 S4 109.500 3.000
ALP C51 C5 S4 109.500 3.000
ALP C5 C52 H523 109.470 3.000
ALP C5 C52 H522 109.470 3.000
ALP C5 C52 H521 109.470 3.000
ALP H523 C52 H522 109.470 3.000
ALP H523 C52 H521 109.470 3.000
ALP H522 C52 H521 109.470 3.000
ALP C5 C51 H513 109.470 3.000
ALP C5 C51 H512 109.470 3.000
ALP C5 C51 H511 109.470 3.000
ALP H513 C51 H512 109.470 3.000
ALP H513 C51 H511 109.470 3.000
ALP H512 C51 H511 109.470 3.000
ALP C5 S4 C3 97.247 3.000
ALP C6 N7 HN7 118.500 3.000
ALP C6 N7 C3 120.000 3.000
ALP HN7 N7 C3 118.500 3.000
ALP N7 C3 H3 108.550 3.000
ALP N7 C3 C2 110.000 3.000
ALP N7 C3 S4 109.500 3.000
ALP H3 C3 C2 108.340 3.000
ALP H3 C3 S4 109.500 3.000
ALP C2 C3 S4 109.500 3.000
ALP C3 C2 H2 108.340 3.000
ALP C3 C2 C1 109.470 3.000
ALP C3 C2 C21 111.000 3.000
ALP H2 C2 C1 108.810 3.000
ALP H2 C2 C21 108.340 3.000
ALP C1 C2 C21 109.470 3.000
ALP C2 C1 O2 118.500 3.000
ALP C2 C1 O1 118.500 3.000
ALP O2 C1 O1 123.000 3.000
ALP C2 C21 H211 109.470 3.000
ALP C2 C21 H212 109.470 3.000
ALP C2 C21 O22 109.470 3.000
ALP H211 C21 H212 107.900 3.000
ALP H211 C21 O22 109.470 3.000
ALP H212 C21 O22 109.470 3.000
ALP C21 O22 H22 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
ALP var_1 O82 C8 C6 N7 -151.467 20.000 3
ALP var_2 C8 C6 C5 S4 120.000 20.000 1
ALP var_3 C6 C5 C52 H521 -176.837 20.000 1
ALP var_4 C6 C5 C51 H511 176.871 20.000 1
ALP var_5 C6 C5 S4 C3 -30.000 20.000 1
ALP var_6 C8 C6 N7 C3 -90.000 20.000 3
ALP var_7 C6 N7 C3 C2 -150.000 20.000 3
ALP var_8 N7 C3 S4 C5 30.000 20.000 1
ALP var_9 N7 C3 C2 C21 171.587 20.000 3
ALP var_10 C3 C2 C1 O1 0.036 20.000 3
ALP var_11 C3 C2 C21 O22 -179.961 20.000 3
ALP var_12 C2 C21 O22 H22 -179.994 20.000 1
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
ALP chir_01 C2 C1 C21 C3 positiv
ALP chir_02 C3 C2 S4 N7 negativ
ALP chir_03 C5 S4 C51 C52 negativ
ALP chir_04 C6 C5 C8 N7 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
ALP plan-1 C1 0.020
ALP plan-1 O1 0.020
ALP plan-1 O2 0.020
ALP plan-1 C2 0.020
ALP plan-2 C8 0.020
ALP plan-2 C6 0.020
ALP plan-2 O81 0.020
ALP plan-2 O82 0.020
ALP plan-3 N7 0.020
ALP plan-3 C3 0.020
ALP plan-3 C6 0.020
ALP plan-3 HN7 0.020
# ------------------------------------------------------
|
