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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
383 383 '"[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPI' non-polymer 51 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_383
#
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
383 O22 O OC -0.500 0.000 0.000 0.000
383 C21 C C 0.000 -1.190 -0.268 -0.279
383 O23 O OC -0.500 -1.455 -1.251 -1.005
383 C20 C CH1 0.000 -2.303 0.592 0.261
383 H20 H H 0.000 -2.006 1.649 0.209
383 C6 C CH1 0.000 -2.582 0.211 1.715
383 H6 H H 0.000 -1.649 0.281 2.292
383 C1 C CH1 0.000 -3.609 1.183 2.301
383 H1 H H 0.000 -4.530 1.158 1.701
383 O64 O OH1 0.000 -3.072 2.508 2.308
383 H64 H H 0.000 -2.954 2.813 1.398
383 C2 C CT 0.000 -3.915 0.734 3.748
383 O29 O OH1 0.000 -4.676 1.679 4.503
383 H29 H H 0.000 -4.828 1.332 5.392
383 C3 C CH1 0.000 -4.585 -0.665 3.610
383 H3 H H 0.000 -4.985 -1.014 4.572
383 O32 O OH1 0.000 -5.589 -0.678 2.592
383 H32 H H 0.000 -5.880 -1.588 2.440
383 C30 C CH2 0.000 -2.545 0.371 4.377
383 H301 H H 0.000 -2.591 0.435 5.466
383 H302 H H 0.000 -1.762 1.036 4.007
383 O31 O O2 0.000 -2.252 -0.976 3.988
383 C4 C CH1 0.000 -3.325 -1.492 3.182
383 H4 H H 0.000 -3.471 -2.570 3.334
383 N5 N NT 0.000 -3.078 -1.165 1.766
383 O28 O OH1 0.000 -1.968 -2.010 1.328
383 H28 H H 0.000 -1.162 -1.755 1.799
383 N19 N NH1 0.000 -3.512 0.385 -0.540
383 H19 H H 0.000 -4.172 -0.335 -0.282
383 C17 C C 0.000 -3.745 1.155 -1.621
383 O18 O O 0.000 -2.952 2.019 -1.932
383 C15 C CH1 0.000 -4.989 0.942 -2.444
383 H15 H H 0.000 -5.795 0.564 -1.799
383 N16 N NH2 0.000 -5.401 2.215 -3.047
383 H162 H H 0.000 -6.311 2.608 -2.841
383 H161 H H 0.000 -4.777 2.709 -3.675
383 C14 C CH2 0.000 -4.701 -0.076 -3.548
383 H141 H H 0.000 -4.394 -1.023 -3.098
383 H142 H H 0.000 -3.900 0.299 -4.188
383 C9 C CR6 0.000 -5.945 -0.289 -4.371
383 C8 C CR16 0.000 -6.183 0.500 -5.481
383 H8 H H 0.000 -5.475 1.272 -5.758
383 C10 C CR16 0.000 -6.844 -1.279 -4.020
383 H10 H H 0.000 -6.651 -1.903 -3.156
383 C11 C CR16 0.000 -7.988 -1.473 -4.769
383 H11 H H 0.000 -8.696 -2.242 -4.488
383 C12 C CR6 0.000 -8.229 -0.680 -5.882
383 O13 O OH1 0.000 -9.351 -0.873 -6.625
383 H13 H H 0.000 -9.169 -1.517 -7.323
383 C7 C CR16 0.000 -7.321 0.307 -6.237
383 H7 H H 0.000 -7.506 0.926 -7.106
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
383 O22 n/a C21 START
383 C21 O22 C20 .
383 O23 C21 . .
383 C20 C21 N19 .
383 H20 C20 . .
383 C6 C20 C1 .
383 H6 C6 . .
383 C1 C6 C2 .
383 H1 C1 . .
383 O64 C1 H64 .
383 H64 O64 . .
383 C2 C1 C30 .
383 O29 C2 H29 .
383 H29 O29 . .
383 C3 C2 O32 .
383 H3 C3 . .
383 O32 C3 H32 .
383 H32 O32 . .
383 C30 C2 O31 .
383 H301 C30 . .
383 H302 C30 . .
383 O31 C30 C4 .
383 C4 O31 N5 .
383 H4 C4 . .
383 N5 C4 O28 .
383 O28 N5 H28 .
383 H28 O28 . .
383 N19 C20 C17 .
383 H19 N19 . .
383 C17 N19 C15 .
383 O18 C17 . .
383 C15 C17 C14 .
383 H15 C15 . .
383 N16 C15 H161 .
383 H162 N16 . .
383 H161 N16 . .
383 C14 C15 C9 .
383 H141 C14 . .
383 H142 C14 . .
383 C9 C14 C10 .
383 C8 C9 H8 .
383 H8 C8 . .
383 C10 C9 C11 .
383 H10 C10 . .
383 C11 C10 C12 .
383 H11 C11 . .
383 C12 C11 C7 .
383 O13 C12 H13 .
383 H13 O13 . .
383 C7 C12 H7 .
383 H7 C7 . END
383 C8 C7 . ADD
383 C6 N5 . ADD
383 C4 C3 . 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
383 C8 C7 double 1.390 0.020
383 C8 C9 single 1.390 0.020
383 H8 C8 single 1.083 0.020
383 C7 C12 single 1.390 0.020
383 H7 C7 single 1.083 0.020
383 C12 C11 double 1.390 0.020
383 O13 C12 single 1.362 0.020
383 C11 C10 single 1.390 0.020
383 H11 C11 single 1.083 0.020
383 C10 C9 double 1.390 0.020
383 H10 C10 single 1.083 0.020
383 C9 C14 single 1.511 0.020
383 C14 C15 single 1.524 0.020
383 H141 C14 single 1.092 0.020
383 H142 C14 single 1.092 0.020
383 C15 C17 single 1.500 0.020
383 N16 C15 single 1.450 0.020
383 H15 C15 single 1.099 0.020
383 C17 N19 single 1.330 0.020
383 O18 C17 double 1.220 0.020
383 N19 C20 single 1.450 0.020
383 H19 N19 single 1.010 0.020
383 C20 C21 single 1.500 0.020
383 C6 C20 single 1.524 0.020
383 H20 C20 single 1.099 0.020
383 O23 C21 deloc 1.250 0.020
383 C21 O22 deloc 1.250 0.020
383 H161 N16 single 1.010 0.020
383 H162 N16 single 1.010 0.020
383 C6 N5 single 1.469 0.020
383 C1 C6 single 1.524 0.020
383 H6 C6 single 1.099 0.020
383 N5 C4 single 1.469 0.020
383 O28 N5 single 1.460 0.020
383 C4 C3 single 1.524 0.020
383 C4 O31 single 1.426 0.020
383 H4 C4 single 1.099 0.020
383 C3 C2 single 1.524 0.020
383 O32 C3 single 1.432 0.020
383 H3 C3 single 1.099 0.020
383 C2 C1 single 1.524 0.020
383 O29 C2 single 1.432 0.020
383 C30 C2 single 1.524 0.020
383 O64 C1 single 1.432 0.020
383 H1 C1 single 1.099 0.020
383 H28 O28 single 0.967 0.020
383 H29 O29 single 0.967 0.020
383 O31 C30 single 1.426 0.020
383 H301 C30 single 1.092 0.020
383 H302 C30 single 1.092 0.020
383 H32 O32 single 0.967 0.020
383 H64 O64 single 0.967 0.020
383 H13 O13 single 0.967 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
383 O22 C21 O23 123.000 3.000
383 O22 C21 C20 118.500 3.000
383 O23 C21 C20 118.500 3.000
383 C21 C20 H20 108.810 3.000
383 C21 C20 C6 109.470 3.000
383 C21 C20 N19 111.600 3.000
383 H20 C20 C6 108.340 3.000
383 H20 C20 N19 108.550 3.000
383 C6 C20 N19 110.000 3.000
383 C20 C6 H6 108.340 3.000
383 C20 C6 C1 111.000 3.000
383 C20 C6 N5 109.500 3.000
383 H6 C6 C1 108.340 3.000
383 H6 C6 N5 109.500 3.000
383 C1 C6 N5 109.500 3.000
383 C6 C1 H1 108.340 3.000
383 C6 C1 O64 109.470 3.000
383 C6 C1 C2 111.000 3.000
383 H1 C1 O64 109.470 3.000
383 H1 C1 C2 108.340 3.000
383 O64 C1 C2 109.470 3.000
383 C1 O64 H64 109.470 3.000
383 C1 C2 O29 109.470 3.000
383 C1 C2 C3 111.000 3.000
383 C1 C2 C30 111.000 3.000
383 O29 C2 C3 109.470 3.000
383 O29 C2 C30 109.470 3.000
383 C3 C2 C30 111.000 3.000
383 C2 O29 H29 109.470 3.000
383 C2 C3 H3 108.340 3.000
383 C2 C3 O32 109.470 3.000
383 C2 C3 C4 111.000 3.000
383 H3 C3 O32 109.470 3.000
383 H3 C3 C4 108.340 3.000
383 O32 C3 C4 109.470 3.000
383 C3 O32 H32 109.470 3.000
383 C2 C30 H301 109.470 3.000
383 C2 C30 H302 109.470 3.000
383 C2 C30 O31 109.500 3.000
383 H301 C30 H302 107.900 3.000
383 H301 C30 O31 109.470 3.000
383 H302 C30 O31 109.470 3.000
383 C30 O31 C4 111.800 3.000
383 O31 C4 H4 109.470 3.000
383 O31 C4 N5 109.500 3.000
383 O31 C4 C3 109.470 3.000
383 H4 C4 N5 109.500 3.000
383 H4 C4 C3 108.340 3.000
383 N5 C4 C3 109.500 3.000
383 C4 N5 O28 109.500 3.000
383 C4 N5 C6 109.500 3.000
383 O28 N5 C6 109.500 3.000
383 N5 O28 H28 109.470 3.000
383 C20 N19 H19 118.500 3.000
383 C20 N19 C17 121.500 3.000
383 H19 N19 C17 120.000 3.000
383 N19 C17 O18 123.000 3.000
383 N19 C17 C15 116.500 3.000
383 O18 C17 C15 120.500 3.000
383 C17 C15 H15 108.810 3.000
383 C17 C15 N16 109.470 3.000
383 C17 C15 C14 109.470 3.000
383 H15 C15 N16 109.470 3.000
383 H15 C15 C14 108.340 3.000
383 N16 C15 C14 109.470 3.000
383 C15 N16 H162 120.000 3.000
383 C15 N16 H161 120.000 3.000
383 H162 N16 H161 120.000 3.000
383 C15 C14 H141 109.470 3.000
383 C15 C14 H142 109.470 3.000
383 C15 C14 C9 109.470 3.000
383 H141 C14 H142 107.900 3.000
383 H141 C14 C9 109.470 3.000
383 H142 C14 C9 109.470 3.000
383 C14 C9 C8 120.000 3.000
383 C14 C9 C10 120.000 3.000
383 C8 C9 C10 120.000 3.000
383 C9 C8 H8 120.000 3.000
383 C9 C8 C7 120.000 3.000
383 H8 C8 C7 120.000 3.000
383 C9 C10 H10 120.000 3.000
383 C9 C10 C11 120.000 3.000
383 H10 C10 C11 120.000 3.000
383 C10 C11 H11 120.000 3.000
383 C10 C11 C12 120.000 3.000
383 H11 C11 C12 120.000 3.000
383 C11 C12 O13 120.000 3.000
383 C11 C12 C7 120.000 3.000
383 O13 C12 C7 120.000 3.000
383 C12 O13 H13 109.470 3.000
383 C12 C7 H7 120.000 3.000
383 C12 C7 C8 120.000 3.000
383 H7 C7 C8 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
383 var_1 O22 C21 C20 N19 160.646 20.000 3
383 var_2 C21 C20 C6 C1 174.151 20.000 3
383 var_3 C20 C6 N5 C4 180.000 20.000 1
383 var_4 C20 C6 C1 C2 180.000 20.000 3
383 var_5 C6 C1 O64 H64 66.455 20.000 1
383 var_6 C6 C1 C2 C30 30.000 20.000 1
383 var_7 C1 C2 O29 H29 179.994 20.000 1
383 var_8 C1 C2 C3 O32 -60.000 20.000 1
383 var_9 C2 C3 O32 H32 171.041 20.000 1
383 var_10 C1 C2 C30 O31 -83.736 20.000 1
383 var_11 C2 C30 O31 C4 -0.567 20.000 1
383 var_12 C30 O31 C4 N5 88.298 20.000 1
383 var_13 O31 C4 C3 C2 30.000 20.000 3
383 var_14 O31 C4 N5 O28 60.000 20.000 1
383 var_15 C4 N5 O28 H28 -66.198 20.000 1
383 var_16 C21 C20 N19 C17 -89.986 20.000 3
383 CONST_1 C20 N19 C17 C15 180.000 0.000 0
383 var_17 N19 C17 C15 C14 -90.001 20.000 3
383 var_18 C17 C15 N16 H161 59.960 20.000 1
383 var_19 C17 C15 C14 C9 180.000 20.000 3
383 var_20 C15 C14 C9 C10 -90.324 20.000 2
383 CONST_2 C14 C9 C8 C7 180.000 0.000 0
383 CONST_3 C9 C8 C7 C12 0.000 0.000 0
383 CONST_4 C14 C9 C10 C11 180.000 0.000 0
383 CONST_5 C9 C10 C11 C12 0.000 0.000 0
383 CONST_6 C10 C11 C12 C7 0.000 0.000 0
383 var_21 C11 C12 O13 H13 -89.975 20.000 1
383 CONST_7 C11 C12 C7 C8 0.000 0.000 0
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
383 chir_01 C15 C14 C17 N16 negativ
383 chir_02 C20 N19 C21 C6 positiv
383 chir_03 C6 C20 N5 C1 positiv
383 chir_04 N5 C6 C4 O28 positiv
383 chir_05 C4 N5 C3 O31 positiv
383 chir_06 C3 C4 C2 O32 negativ
383 chir_07 C2 C3 C1 O29 negativ
383 chir_08 C1 C6 C2 O64 negativ
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
383 plan-1 C8 0.020
383 plan-1 C7 0.020
383 plan-1 C9 0.020
383 plan-1 H8 0.020
383 plan-1 C12 0.020
383 plan-1 C11 0.020
383 plan-1 C10 0.020
383 plan-1 H7 0.020
383 plan-1 O13 0.020
383 plan-1 H11 0.020
383 plan-1 H10 0.020
383 plan-1 C14 0.020
383 plan-2 C17 0.020
383 plan-2 C15 0.020
383 plan-2 N19 0.020
383 plan-2 O18 0.020
383 plan-2 H19 0.020
383 plan-3 N19 0.020
383 plan-3 C17 0.020
383 plan-3 C20 0.020
383 plan-3 H19 0.020
383 plan-4 C21 0.020
383 plan-4 C20 0.020
383 plan-4 O23 0.020
383 plan-4 O22 0.020
383 plan-5 N16 0.020
383 plan-5 C15 0.020
383 plan-5 H161 0.020
383 plan-5 H162 0.020
# ------------------------------------------------------
|
