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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
TMS TMS 'N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-' non-polymer 52 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMS
#
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
TMS O1 O O 0.000 0.000 0.000 0.000
TMS C15 C C 0.000 -0.792 0.012 0.922
TMS N1 N NH1 0.000 -0.346 0.015 2.194
TMS H1 H H 0.000 -1.004 0.026 2.960
TMS C16 C CH2 0.000 1.094 0.004 2.465
TMS HJB H H 0.000 1.554 0.889 2.021
TMS HJA H H 0.000 1.538 -0.894 2.030
TMS C17 C CH2 0.000 1.327 0.010 3.976
TMS HKA H H 0.000 0.866 -0.876 4.419
TMS HKB H H 0.000 0.880 0.907 4.409
TMS C18 C CH2 0.000 2.831 -0.001 4.260
TMS HLB H H 0.000 3.291 0.884 3.816
TMS HLA H H 0.000 3.276 -0.899 3.825
TMS O2 O OH1 0.000 3.049 0.004 5.672
TMS HO2 H H 0.000 3.999 -0.004 5.851
TMS C13 C CR6 0.000 -2.242 0.023 0.648
TMS C9 C CR16 0.000 -3.153 0.036 1.708
TMS HD8 H H 0.000 -2.795 0.033 2.730
TMS C5 C CR16 0.000 -4.495 0.052 1.456
TMS HC4 H H 0.000 -5.200 0.072 2.277
TMS C10 C CR16 0.000 -2.705 0.020 -0.672
TMS HD9 H H 0.000 -1.999 0.011 -1.493
TMS C6 C CR16 0.000 -4.046 0.030 -0.925
TMS HC5 H H 0.000 -4.404 0.026 -1.947
TMS C3 C CR6 0.000 -4.958 0.043 0.135
TMS C1 C C1 0.000 -6.404 0.056 -0.137
TMS HE2 H H 0.000 -6.760 0.054 -1.153
TMS C2 C C1 0.000 -7.280 0.069 0.882
TMS HE3 H H 0.000 -6.924 0.070 1.899
TMS C4 C CR6 0.000 -8.727 0.081 0.609
TMS C8 C CR16 0.000 -9.192 0.077 -0.709
TMS HB7 H H 0.000 -8.488 0.066 -1.532
TMS C12 C CR6 0.000 -10.551 0.088 -0.962
TMS O22 O O2 0.000 -11.003 0.085 -2.244
TMS C22 C CH3 0.000 -9.851 0.070 -3.089
TMS HFC H H 0.000 -9.263 0.931 -2.900
TMS HFB H H 0.000 -9.277 -0.798 -2.890
TMS HFA H H 0.000 -10.156 0.067 -4.103
TMS C14 C CR6 0.000 -11.457 0.096 0.094
TMS O21 O O2 0.000 -12.793 0.107 -0.158
TMS C21 C CH3 0.000 -13.210 -1.257 -0.232
TMS H1C H H 0.000 -12.684 -1.745 -1.012
TMS H1B H H 0.000 -13.004 -1.740 0.688
TMS H1A H H 0.000 -14.249 -1.299 -0.429
TMS C11 C CR6 0.000 -10.998 0.105 1.408
TMS C7 C CR16 0.000 -9.640 0.095 1.668
TMS HB6 H H 0.000 -9.284 0.097 2.691
TMS O20 O O2 0.000 -11.886 0.118 2.438
TMS C20 C CH3 0.000 -11.120 0.118 3.644
TMS HGC H H 0.000 -10.516 -0.751 3.680
TMS HGB H H 0.000 -10.502 0.978 3.671
TMS HGA H H 0.000 -11.773 0.127 4.478
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
TMS O1 n/a C15 START
TMS C15 O1 C13 .
TMS N1 C15 C16 .
TMS H1 N1 . .
TMS C16 N1 C17 .
TMS HJB C16 . .
TMS HJA C16 . .
TMS C17 C16 C18 .
TMS HKA C17 . .
TMS HKB C17 . .
TMS C18 C17 O2 .
TMS HLB C18 . .
TMS HLA C18 . .
TMS O2 C18 HO2 .
TMS HO2 O2 . .
TMS C13 C15 C10 .
TMS C9 C13 C5 .
TMS HD8 C9 . .
TMS C5 C9 HC4 .
TMS HC4 C5 . .
TMS C10 C13 C6 .
TMS HD9 C10 . .
TMS C6 C10 C3 .
TMS HC5 C6 . .
TMS C3 C6 C1 .
TMS C1 C3 C2 .
TMS HE2 C1 . .
TMS C2 C1 C4 .
TMS HE3 C2 . .
TMS C4 C2 C8 .
TMS C8 C4 C12 .
TMS HB7 C8 . .
TMS C12 C8 C14 .
TMS O22 C12 C22 .
TMS C22 O22 HFA .
TMS HFC C22 . .
TMS HFB C22 . .
TMS HFA C22 . .
TMS C14 C12 C11 .
TMS O21 C14 C21 .
TMS C21 O21 H1A .
TMS H1C C21 . .
TMS H1B C21 . .
TMS H1A C21 . .
TMS C11 C14 O20 .
TMS C7 C11 HB6 .
TMS HB6 C7 . .
TMS O20 C11 C20 .
TMS C20 O20 HGA .
TMS HGC C20 . .
TMS HGB C20 . .
TMS HGA C20 . END
TMS C3 C5 . ADD
TMS C4 C7 . 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
TMS C2 C1 double 1.330 0.020
TMS C1 C3 single 1.480 0.020
TMS HE2 C1 single 1.077 0.020
TMS C20 O20 single 1.426 0.020
TMS O20 C11 single 1.370 0.020
TMS HGA C20 single 1.059 0.020
TMS HGB C20 single 1.059 0.020
TMS HGC C20 single 1.059 0.020
TMS C21 O21 single 1.426 0.020
TMS O21 C14 single 1.370 0.020
TMS H1A C21 single 1.059 0.020
TMS H1B C21 single 1.059 0.020
TMS H1C C21 single 1.059 0.020
TMS C22 O22 single 1.426 0.020
TMS O22 C12 single 1.370 0.020
TMS HFA C22 single 1.059 0.020
TMS HFB C22 single 1.059 0.020
TMS HFC C22 single 1.059 0.020
TMS C4 C2 single 1.480 0.020
TMS HE3 C2 single 1.077 0.020
TMS C3 C5 double 1.390 0.020
TMS C3 C6 single 1.390 0.020
TMS C4 C7 double 1.390 0.020
TMS C8 C4 single 1.390 0.020
TMS C5 C9 single 1.390 0.020
TMS HC4 C5 single 1.083 0.020
TMS C6 C10 double 1.390 0.020
TMS HC5 C6 single 1.083 0.020
TMS C7 C11 single 1.390 0.020
TMS HB6 C7 single 1.083 0.020
TMS C12 C8 double 1.390 0.020
TMS HB7 C8 single 1.083 0.020
TMS C9 C13 double 1.390 0.020
TMS HD8 C9 single 1.083 0.020
TMS C10 C13 single 1.390 0.020
TMS HD9 C10 single 1.083 0.020
TMS C11 C14 double 1.487 0.020
TMS C14 C12 single 1.487 0.020
TMS C13 C15 single 1.500 0.020
TMS N1 C15 single 1.330 0.020
TMS C15 O1 double 1.220 0.020
TMS C16 N1 single 1.450 0.020
TMS H1 N1 single 1.010 0.020
TMS C17 C16 single 1.524 0.020
TMS HJB C16 single 1.092 0.020
TMS HJA C16 single 1.092 0.020
TMS C18 C17 single 1.524 0.020
TMS HKA C17 single 1.092 0.020
TMS HKB C17 single 1.092 0.020
TMS O2 C18 single 1.432 0.020
TMS HLB C18 single 1.092 0.020
TMS HLA C18 single 1.092 0.020
TMS HO2 O2 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
TMS O1 C15 N1 123.000 3.000
TMS O1 C15 C13 120.500 3.000
TMS N1 C15 C13 120.000 3.000
TMS C15 N1 H1 120.000 3.000
TMS C15 N1 C16 121.500 3.000
TMS H1 N1 C16 118.500 3.000
TMS N1 C16 HJB 109.470 3.000
TMS N1 C16 HJA 109.470 3.000
TMS N1 C16 C17 112.000 3.000
TMS HJB C16 HJA 107.900 3.000
TMS HJB C16 C17 109.470 3.000
TMS HJA C16 C17 109.470 3.000
TMS C16 C17 HKA 109.470 3.000
TMS C16 C17 HKB 109.470 3.000
TMS C16 C17 C18 111.000 3.000
TMS HKA C17 HKB 107.900 3.000
TMS HKA C17 C18 109.470 3.000
TMS HKB C17 C18 109.470 3.000
TMS C17 C18 HLB 109.470 3.000
TMS C17 C18 HLA 109.470 3.000
TMS C17 C18 O2 109.470 3.000
TMS HLB C18 HLA 107.900 3.000
TMS HLB C18 O2 109.470 3.000
TMS HLA C18 O2 109.470 3.000
TMS C18 O2 HO2 109.470 3.000
TMS C15 C13 C9 120.000 3.000
TMS C15 C13 C10 120.000 3.000
TMS C9 C13 C10 120.000 3.000
TMS C13 C9 HD8 120.000 3.000
TMS C13 C9 C5 120.000 3.000
TMS HD8 C9 C5 120.000 3.000
TMS C9 C5 HC4 120.000 3.000
TMS C9 C5 C3 120.000 3.000
TMS HC4 C5 C3 120.000 3.000
TMS C13 C10 HD9 120.000 3.000
TMS C13 C10 C6 120.000 3.000
TMS HD9 C10 C6 120.000 3.000
TMS C10 C6 HC5 120.000 3.000
TMS C10 C6 C3 120.000 3.000
TMS HC5 C6 C3 120.000 3.000
TMS C6 C3 C1 120.000 3.000
TMS C6 C3 C5 120.000 3.000
TMS C1 C3 C5 120.000 3.000
TMS C3 C1 HE2 120.000 3.000
TMS C3 C1 C2 120.000 3.000
TMS HE2 C1 C2 120.000 3.000
TMS C1 C2 HE3 120.000 3.000
TMS C1 C2 C4 120.000 3.000
TMS HE3 C2 C4 120.000 3.000
TMS C2 C4 C8 120.000 3.000
TMS C2 C4 C7 120.000 3.000
TMS C8 C4 C7 120.000 3.000
TMS C4 C8 HB7 120.000 3.000
TMS C4 C8 C12 120.000 3.000
TMS HB7 C8 C12 120.000 3.000
TMS C8 C12 O22 120.000 3.000
TMS C8 C12 C14 120.000 3.000
TMS O22 C12 C14 120.000 3.000
TMS C12 O22 C22 120.000 3.000
TMS O22 C22 HFC 109.470 3.000
TMS O22 C22 HFB 109.470 3.000
TMS O22 C22 HFA 109.470 3.000
TMS HFC C22 HFB 109.470 3.000
TMS HFC C22 HFA 109.470 3.000
TMS HFB C22 HFA 109.470 3.000
TMS C12 C14 O21 120.000 3.000
TMS C12 C14 C11 120.000 3.000
TMS O21 C14 C11 120.000 3.000
TMS C14 O21 C21 120.000 3.000
TMS O21 C21 H1C 109.470 3.000
TMS O21 C21 H1B 109.470 3.000
TMS O21 C21 H1A 109.470 3.000
TMS H1C C21 H1B 109.470 3.000
TMS H1C C21 H1A 109.470 3.000
TMS H1B C21 H1A 109.470 3.000
TMS C14 C11 C7 120.000 3.000
TMS C14 C11 O20 120.000 3.000
TMS C7 C11 O20 120.000 3.000
TMS C11 C7 HB6 120.000 3.000
TMS C11 C7 C4 120.000 3.000
TMS HB6 C7 C4 120.000 3.000
TMS C11 O20 C20 120.000 3.000
TMS O20 C20 HGC 109.470 3.000
TMS O20 C20 HGB 109.470 3.000
TMS O20 C20 HGA 109.470 3.000
TMS HGC C20 HGB 109.470 3.000
TMS HGC C20 HGA 109.470 3.000
TMS HGB C20 HGA 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
TMS CONST_1 O1 C15 N1 C16 0.000 0.000 0
TMS var_1 C15 N1 C16 C17 -179.958 20.000 3
TMS var_2 N1 C16 C17 C18 -179.960 20.000 3
TMS var_3 C16 C17 C18 O2 179.989 20.000 3
TMS var_4 C17 C18 O2 HO2 179.932 20.000 1
TMS var_5 O1 C15 C13 C10 0.003 20.000 1
TMS CONST_2 C15 C13 C9 C5 180.000 0.000 0
TMS CONST_3 C13 C9 C5 C3 0.000 0.000 0
TMS CONST_4 C15 C13 C10 C6 180.000 0.000 0
TMS CONST_5 C13 C10 C6 C3 0.000 0.000 0
TMS CONST_6 C10 C6 C3 C1 180.000 0.000 0
TMS CONST_7 C6 C3 C5 C9 0.000 0.000 0
TMS var_6 C6 C3 C1 C2 179.991 20.000 1
TMS CONST_8 C3 C1 C2 C4 -180.000 0.000 0
TMS var_7 C1 C2 C4 C8 0.097 20.000 1
TMS CONST_9 C2 C4 C7 C11 180.000 0.000 0
TMS CONST_10 C2 C4 C8 C12 180.000 0.000 0
TMS CONST_11 C4 C8 C12 C14 0.000 0.000 0
TMS var_8 C8 C12 O22 C22 -0.048 20.000 1
TMS var_9 C12 O22 C22 HFA 179.994 20.000 1
TMS CONST_12 C8 C12 C14 C11 0.000 0.000 0
TMS var_10 C12 C14 O21 C21 90.051 20.000 1
TMS var_11 C14 O21 C21 H1A -179.983 20.000 1
TMS CONST_13 C12 C14 C11 O20 180.000 0.000 0
TMS CONST_14 C14 C11 C7 C4 0.000 0.000 0
TMS var_12 C14 C11 O20 C20 179.743 20.000 1
TMS var_13 C11 O20 C20 HGA -179.968 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
TMS plan-1 C1 0.020
TMS plan-1 C2 0.020
TMS plan-1 C3 0.020
TMS plan-1 HE2 0.020
TMS plan-1 C4 0.020
TMS plan-1 HE3 0.020
TMS plan-2 C3 0.020
TMS plan-2 C1 0.020
TMS plan-2 C5 0.020
TMS plan-2 C6 0.020
TMS plan-2 C9 0.020
TMS plan-2 C10 0.020
TMS plan-2 C13 0.020
TMS plan-2 HC4 0.020
TMS plan-2 HC5 0.020
TMS plan-2 HD8 0.020
TMS plan-2 HD9 0.020
TMS plan-2 C15 0.020
TMS plan-2 HE2 0.020
TMS plan-3 C4 0.020
TMS plan-3 C2 0.020
TMS plan-3 C7 0.020
TMS plan-3 C8 0.020
TMS plan-3 C11 0.020
TMS plan-3 C12 0.020
TMS plan-3 C14 0.020
TMS plan-3 HB6 0.020
TMS plan-3 HB7 0.020
TMS plan-3 O20 0.020
TMS plan-3 O22 0.020
TMS plan-3 O21 0.020
TMS plan-3 HE3 0.020
TMS plan-4 C15 0.020
TMS plan-4 C13 0.020
TMS plan-4 N1 0.020
TMS plan-4 O1 0.020
TMS plan-4 H1 0.020
TMS plan-5 N1 0.020
TMS plan-5 C15 0.020
TMS plan-5 C16 0.020
TMS plan-5 H1 0.020
# ------------------------------------------------------
|
