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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
TEI TEI '2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-MET' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TEI
#
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
TEI O22 O OC -0.500 0.000 0.000 0.000
TEI C20 C C 0.000 -1.054 -0.003 -0.674
TEI O21 O OC -0.500 -0.996 0.007 -1.924
TEI C5 C CR5 0.000 -2.353 -0.021 -0.003
TEI S1 S S2 0.000 -3.999 -0.029 -0.697
TEI C4 C CR5 0.000 -2.650 -0.035 1.355
TEI C19 C CH3 0.000 -1.556 -0.034 2.392
TEI H193 H H 0.000 -1.890 -0.544 3.258
TEI H192 H H 0.000 -0.701 -0.523 2.002
TEI H191 H H 0.000 -1.309 0.964 2.643
TEI N3 N NRD5 0.000 -3.907 -0.042 1.703
TEI C2 C CR5 0.000 -4.879 -0.049 0.800
TEI C6 C CR6 0.000 -6.340 -0.063 1.013
TEI C11 C CR16 0.000 -6.856 -0.078 2.313
TEI H11 H H 0.000 -6.183 -0.080 3.161
TEI C10 C CR16 0.000 -8.218 -0.090 2.517
TEI H10 H H 0.000 -8.612 -0.103 3.525
TEI C9 C CR6 0.000 -9.088 -0.087 1.436
TEI C8 C CR6 0.000 -8.580 -0.078 0.128
TEI C12 C CSP 0.000 -9.476 -0.075 -0.990
TEI N13 N NS 0.000 -10.186 -0.074 -1.877
TEI C7 C CR16 0.000 -7.203 -0.060 -0.080
TEI H7 H H 0.000 -6.805 -0.043 -1.087
TEI O14 O O2 0.000 -10.428 -0.100 1.643
TEI C15 C CH2 0.000 -10.627 -0.114 3.057
TEI H151 H H 0.000 -10.174 0.776 3.497
TEI H152 H H 0.000 -10.159 -1.006 3.481
TEI C16 C CH1 0.000 -12.126 -0.129 3.362
TEI H16 H H 0.000 -12.581 -1.026 2.919
TEI C18 C CH3 0.000 -12.780 1.119 2.768
TEI H183 H H 0.000 -12.634 1.131 1.719
TEI H182 H H 0.000 -13.818 1.110 2.979
TEI H181 H H 0.000 -12.341 1.985 3.194
TEI C17 C CH3 0.000 -12.339 -0.144 4.877
TEI H173 H H 0.000 -11.887 -1.009 5.290
TEI H172 H H 0.000 -11.901 0.720 5.305
TEI H171 H H 0.000 -13.377 -0.154 5.089
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
TEI O22 n/a C20 START
TEI C20 O22 C5 .
TEI O21 C20 . .
TEI C5 C20 C4 .
TEI S1 C5 . .
TEI C4 C5 N3 .
TEI C19 C4 H191 .
TEI H193 C19 . .
TEI H192 C19 . .
TEI H191 C19 . .
TEI N3 C4 C2 .
TEI C2 N3 C6 .
TEI C6 C2 C11 .
TEI C11 C6 C10 .
TEI H11 C11 . .
TEI C10 C11 C9 .
TEI H10 C10 . .
TEI C9 C10 O14 .
TEI C8 C9 C7 .
TEI C12 C8 N13 .
TEI N13 C12 . .
TEI C7 C8 H7 .
TEI H7 C7 . .
TEI O14 C9 C15 .
TEI C15 O14 C16 .
TEI H151 C15 . .
TEI H152 C15 . .
TEI C16 C15 C17 .
TEI H16 C16 . .
TEI C18 C16 H181 .
TEI H183 C18 . .
TEI H182 C18 . .
TEI H181 C18 . .
TEI C17 C16 H171 .
TEI H173 C17 . .
TEI H172 C17 . .
TEI H171 C17 . END
TEI S1 C2 . ADD
TEI C6 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
TEI S1 C2 single 1.745 0.020
TEI S1 C5 single 1.745 0.020
TEI C2 N3 double 1.350 0.020
TEI C6 C2 single 1.490 0.020
TEI N3 C4 single 1.350 0.020
TEI C4 C5 double 1.490 0.020
TEI C19 C4 single 1.506 0.020
TEI C5 C20 single 1.490 0.020
TEI C6 C7 single 1.390 0.020
TEI C11 C6 double 1.390 0.020
TEI C7 C8 double 1.390 0.020
TEI H7 C7 single 1.083 0.020
TEI C8 C9 single 1.487 0.020
TEI C12 C8 single 1.285 0.020
TEI C9 C10 double 1.390 0.020
TEI O14 C9 single 1.370 0.020
TEI C10 C11 single 1.390 0.020
TEI H10 C10 single 1.083 0.020
TEI H11 C11 single 1.083 0.020
TEI N13 C12 triple 1.158 0.020
TEI C15 O14 single 1.426 0.020
TEI C16 C15 single 1.524 0.020
TEI H151 C15 single 1.092 0.020
TEI H152 C15 single 1.092 0.020
TEI C17 C16 single 1.524 0.020
TEI C18 C16 single 1.524 0.020
TEI H16 C16 single 1.099 0.020
TEI H171 C17 single 1.059 0.020
TEI H172 C17 single 1.059 0.020
TEI H173 C17 single 1.059 0.020
TEI H181 C18 single 1.059 0.020
TEI H182 C18 single 1.059 0.020
TEI H183 C18 single 1.059 0.020
TEI H191 C19 single 1.059 0.020
TEI H192 C19 single 1.059 0.020
TEI H193 C19 single 1.059 0.020
TEI O21 C20 deloc 1.250 0.020
TEI C20 O22 deloc 1.250 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
TEI O22 C20 O21 123.000 3.000
TEI O22 C20 C5 120.000 3.000
TEI O21 C20 C5 120.000 3.000
TEI C20 C5 S1 108.000 3.000
TEI C20 C5 C4 117.000 3.000
TEI S1 C5 C4 108.000 3.000
TEI C5 S1 C2 97.551 3.000
TEI C5 C4 C19 126.000 3.000
TEI C5 C4 N3 108.000 3.000
TEI C19 C4 N3 126.000 3.000
TEI C4 C19 H193 109.470 3.000
TEI C4 C19 H192 109.470 3.000
TEI C4 C19 H191 109.470 3.000
TEI H193 C19 H192 109.470 3.000
TEI H193 C19 H191 109.470 3.000
TEI H192 C19 H191 109.470 3.000
TEI C4 N3 C2 108.000 3.000
TEI N3 C2 C6 126.000 3.000
TEI N3 C2 S1 108.000 3.000
TEI C6 C2 S1 108.000 3.000
TEI C2 C6 C11 120.000 3.000
TEI C2 C6 C7 120.000 3.000
TEI C11 C6 C7 120.000 3.000
TEI C6 C11 H11 120.000 3.000
TEI C6 C11 C10 120.000 3.000
TEI H11 C11 C10 120.000 3.000
TEI C11 C10 H10 120.000 3.000
TEI C11 C10 C9 120.000 3.000
TEI H10 C10 C9 120.000 3.000
TEI C10 C9 C8 120.000 3.000
TEI C10 C9 O14 120.000 3.000
TEI C8 C9 O14 120.000 3.000
TEI C9 C8 C12 120.000 3.000
TEI C9 C8 C7 120.000 3.000
TEI C12 C8 C7 120.000 3.000
TEI C8 C12 N13 180.000 3.000
TEI C8 C7 H7 120.000 3.000
TEI C8 C7 C6 120.000 3.000
TEI H7 C7 C6 120.000 3.000
TEI C9 O14 C15 120.000 3.000
TEI O14 C15 H151 109.470 3.000
TEI O14 C15 H152 109.470 3.000
TEI O14 C15 C16 109.470 3.000
TEI H151 C15 H152 107.900 3.000
TEI H151 C15 C16 109.470 3.000
TEI H152 C15 C16 109.470 3.000
TEI C15 C16 H16 108.340 3.000
TEI C15 C16 C18 111.000 3.000
TEI C15 C16 C17 111.000 3.000
TEI H16 C16 C18 108.340 3.000
TEI H16 C16 C17 108.340 3.000
TEI C18 C16 C17 111.000 3.000
TEI C16 C18 H183 109.470 3.000
TEI C16 C18 H182 109.470 3.000
TEI C16 C18 H181 109.470 3.000
TEI H183 C18 H182 109.470 3.000
TEI H183 C18 H181 109.470 3.000
TEI H182 C18 H181 109.470 3.000
TEI C16 C17 H173 109.470 3.000
TEI C16 C17 H172 109.470 3.000
TEI C16 C17 H171 109.470 3.000
TEI H173 C17 H172 109.470 3.000
TEI H173 C17 H171 109.470 3.000
TEI 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
TEI var_1 O22 C20 C5 C4 0.093 20.000 1
TEI CONST_1 C20 C5 S1 C2 180.000 0.000 0
TEI CONST_2 C5 S1 C2 N3 0.000 0.000 0
TEI CONST_3 C20 C5 C4 N3 180.000 0.000 0
TEI var_2 C5 C4 C19 H191 90.012 20.000 1
TEI CONST_4 C5 C4 N3 C2 0.000 0.000 0
TEI CONST_5 C4 N3 C2 C6 180.000 0.000 0
TEI var_3 N3 C2 C6 C11 -0.326 20.000 1
TEI CONST_6 C2 C6 C7 C8 180.000 0.000 0
TEI CONST_7 C2 C6 C11 C10 180.000 0.000 0
TEI CONST_8 C6 C11 C10 C9 0.000 0.000 0
TEI CONST_9 C11 C10 C9 O14 180.000 0.000 0
TEI CONST_10 C10 C9 C8 C7 0.000 0.000 0
TEI var_4 C9 C8 C12 N13 -114.022 20.000 1
TEI CONST_11 C9 C8 C7 C6 0.000 0.000 0
TEI var_5 C10 C9 O14 C15 0.021 20.000 1
TEI var_6 C9 O14 C15 C16 179.991 20.000 1
TEI var_7 O14 C15 C16 C17 -179.991 20.000 3
TEI var_8 C15 C16 C18 H181 -59.943 20.000 3
TEI var_9 C15 C16 C17 H171 179.987 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
TEI chir_01 C16 C15 C17 C18 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
TEI plan-1 C2 0.020
TEI plan-1 S1 0.020
TEI plan-1 N3 0.020
TEI plan-1 C6 0.020
TEI plan-1 C4 0.020
TEI plan-1 C5 0.020
TEI plan-1 C19 0.020
TEI plan-1 C20 0.020
TEI plan-2 C6 0.020
TEI plan-2 C2 0.020
TEI plan-2 C7 0.020
TEI plan-2 C11 0.020
TEI plan-2 C8 0.020
TEI plan-2 C9 0.020
TEI plan-2 C10 0.020
TEI plan-2 H7 0.020
TEI plan-2 C12 0.020
TEI plan-2 O14 0.020
TEI plan-2 H10 0.020
TEI plan-2 H11 0.020
TEI plan-3 C20 0.020
TEI plan-3 C5 0.020
TEI plan-3 O21 0.020
TEI plan-3 O22 0.020
# ------------------------------------------------------
|
