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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
TCO TCO 'TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETH' non-polymer 40 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCO
#
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
TCO O1 O O 0.000 0.000 0.000 0.000
TCO C1 C C 0.000 -0.694 -0.914 -0.400
TCO O2 O O2 0.000 -0.169 -2.144 -0.545
TCO C3 C CT 0.000 1.227 -2.380 -0.224
TCO C5 C CH3 0.000 2.111 -1.496 -1.105
TCO H53 H H 0.000 1.877 -0.477 -0.932
TCO H52 H H 0.000 3.130 -1.668 -0.872
TCO H51 H H 0.000 1.939 -1.728 -2.124
TCO C6 C CH3 0.000 1.475 -2.045 1.247
TCO H63 H H 0.000 2.494 -2.217 1.483
TCO H62 H H 0.000 1.240 -1.027 1.423
TCO H61 H H 0.000 0.864 -2.658 1.858
TCO C4 C CH3 0.000 1.567 -3.851 -0.475
TCO H43 H H 0.000 0.956 -4.465 0.134
TCO H42 H H 0.000 1.396 -4.084 -1.494
TCO H41 H H 0.000 2.586 -4.024 -0.241
TCO N N NH1 0.000 -1.989 -0.694 -0.699
TCO HN H H 0.000 -2.565 -1.452 -1.034
TCO CA C CH1 0.000 -2.561 0.645 -0.540
TCO HA H H 0.000 -1.778 1.399 -0.702
TCO C C C1 0.000 -3.118 0.792 0.853
TCO HC H H 0.000 -3.582 1.716 1.153
TCO O O O 0.000 -3.045 -0.128 1.632
TCO CB C CH1 0.000 -3.682 0.846 -1.561
TCO HB H H 0.000 -4.465 0.092 -1.399
TCO CG2 C CH2 0.000 -4.279 2.244 -1.396
TCO HG22 H H 0.000 -3.500 2.992 -1.556
TCO HG21 H H 0.000 -4.681 2.349 -0.386
TCO CG1 C CH2 0.000 -3.116 0.697 -2.975
TCO HG11 H H 0.000 -2.689 -0.301 -3.092
TCO HG12 H H 0.000 -2.337 1.446 -3.135
TCO CD1 C CH2 0.000 -4.237 0.898 -3.996
TCO HD11 H H 0.000 -5.014 0.147 -3.835
TCO HD12 H H 0.000 -3.833 0.790 -5.005
TCO CE C CH2 0.000 -4.835 2.296 -3.831
TCO HE1 H H 0.000 -5.635 2.438 -4.561
TCO HE2 H H 0.000 -4.058 3.045 -3.994
TCO CD2 C CH2 0.000 -5.400 2.444 -2.417
TCO HD22 H H 0.000 -6.179 1.696 -2.257
TCO HD21 H H 0.000 -5.827 3.442 -2.300
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
TCO O1 n/a C1 START
TCO C1 O1 N .
TCO O2 C1 C3 .
TCO C3 O2 C4 .
TCO C5 C3 H51 .
TCO H53 C5 . .
TCO H52 C5 . .
TCO H51 C5 . .
TCO C6 C3 H61 .
TCO H63 C6 . .
TCO H62 C6 . .
TCO H61 C6 . .
TCO C4 C3 H41 .
TCO H43 C4 . .
TCO H42 C4 . .
TCO H41 C4 . .
TCO N C1 CA .
TCO HN N . .
TCO CA N CB .
TCO HA CA . .
TCO C CA O .
TCO HC C . .
TCO O C . .
TCO CB CA CG1 .
TCO HB CB . .
TCO CG2 CB HG21 .
TCO HG22 CG2 . .
TCO HG21 CG2 . .
TCO CG1 CB CD1 .
TCO HG11 CG1 . .
TCO HG12 CG1 . .
TCO CD1 CG1 CE .
TCO HD11 CD1 . .
TCO HD12 CD1 . .
TCO CE CD1 CD2 .
TCO HE1 CE . .
TCO HE2 CE . .
TCO CD2 CE HD21 .
TCO HD22 CD2 . .
TCO HD21 CD2 . END
TCO CG2 CD2 . 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
TCO CA N single 1.450 0.020
TCO N C1 single 1.330 0.020
TCO HN N single 1.010 0.020
TCO C CA single 1.510 0.020
TCO CB CA single 1.524 0.020
TCO HA CA single 1.099 0.020
TCO O C double 1.220 0.020
TCO HC C single 1.077 0.020
TCO CG2 CD2 single 1.524 0.020
TCO CG2 CB single 1.524 0.020
TCO HG21 CG2 single 1.092 0.020
TCO HG22 CG2 single 1.092 0.020
TCO CD2 CE single 1.524 0.020
TCO HD21 CD2 single 1.092 0.020
TCO HD22 CD2 single 1.092 0.020
TCO CE CD1 single 1.524 0.020
TCO HE1 CE single 1.092 0.020
TCO HE2 CE single 1.092 0.020
TCO CD1 CG1 single 1.524 0.020
TCO HD11 CD1 single 1.092 0.020
TCO HD12 CD1 single 1.092 0.020
TCO CG1 CB single 1.524 0.020
TCO HG11 CG1 single 1.092 0.020
TCO HG12 CG1 single 1.092 0.020
TCO HB CB single 1.099 0.020
TCO C1 O1 double 1.220 0.020
TCO O2 C1 single 1.454 0.020
TCO C3 O2 single 1.426 0.020
TCO C4 C3 single 1.524 0.020
TCO H41 C4 single 1.059 0.020
TCO H42 C4 single 1.059 0.020
TCO H43 C4 single 1.059 0.020
TCO C6 C3 single 1.524 0.020
TCO C5 C3 single 1.524 0.020
TCO H61 C6 single 1.059 0.020
TCO H62 C6 single 1.059 0.020
TCO H63 C6 single 1.059 0.020
TCO H51 C5 single 1.059 0.020
TCO H52 C5 single 1.059 0.020
TCO H53 C5 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
TCO O1 C1 O2 119.000 3.000
TCO O1 C1 N 123.000 3.000
TCO O2 C1 N 118.000 3.000
TCO C1 O2 C3 120.000 3.000
TCO O2 C3 C5 109.470 3.000
TCO O2 C3 C6 109.470 3.000
TCO O2 C3 C4 109.470 3.000
TCO C5 C3 C6 111.000 3.000
TCO C5 C3 C4 111.000 3.000
TCO C6 C3 C4 111.000 3.000
TCO C3 C5 H53 109.470 3.000
TCO C3 C5 H52 109.470 3.000
TCO C3 C5 H51 109.470 3.000
TCO H53 C5 H52 109.470 3.000
TCO H53 C5 H51 109.470 3.000
TCO H52 C5 H51 109.470 3.000
TCO C3 C6 H63 109.470 3.000
TCO C3 C6 H62 109.470 3.000
TCO C3 C6 H61 109.470 3.000
TCO H63 C6 H62 109.470 3.000
TCO H63 C6 H61 109.470 3.000
TCO H62 C6 H61 109.470 3.000
TCO C3 C4 H43 109.470 3.000
TCO C3 C4 H42 109.470 3.000
TCO C3 C4 H41 109.470 3.000
TCO H43 C4 H42 109.470 3.000
TCO H43 C4 H41 109.470 3.000
TCO H42 C4 H41 109.470 3.000
TCO C1 N HN 120.000 3.000
TCO C1 N CA 121.500 3.000
TCO HN N CA 118.500 3.000
TCO N CA HA 108.550 3.000
TCO N CA C 111.600 3.000
TCO N CA CB 110.000 3.000
TCO HA CA C 108.810 3.000
TCO HA CA CB 108.340 3.000
TCO C CA CB 109.470 3.000
TCO CA C HC 120.000 3.000
TCO CA C O 120.500 3.000
TCO HC C O 123.000 3.000
TCO CA CB HB 108.340 3.000
TCO CA CB CG2 111.000 3.000
TCO CA CB CG1 111.000 3.000
TCO HB CB CG2 108.340 3.000
TCO HB CB CG1 108.340 3.000
TCO CG2 CB CG1 109.470 3.000
TCO CB CG2 HG22 109.470 3.000
TCO CB CG2 HG21 109.470 3.000
TCO CB CG2 CD2 111.000 3.000
TCO HG22 CG2 HG21 107.900 3.000
TCO HG22 CG2 CD2 109.470 3.000
TCO HG21 CG2 CD2 109.470 3.000
TCO CB CG1 HG11 109.470 3.000
TCO CB CG1 HG12 109.470 3.000
TCO CB CG1 CD1 111.000 3.000
TCO HG11 CG1 HG12 107.900 3.000
TCO HG11 CG1 CD1 109.470 3.000
TCO HG12 CG1 CD1 109.470 3.000
TCO CG1 CD1 HD11 109.470 3.000
TCO CG1 CD1 HD12 109.470 3.000
TCO CG1 CD1 CE 111.000 3.000
TCO HD11 CD1 HD12 107.900 3.000
TCO HD11 CD1 CE 109.470 3.000
TCO HD12 CD1 CE 109.470 3.000
TCO CD1 CE HE1 109.470 3.000
TCO CD1 CE HE2 109.470 3.000
TCO CD1 CE CD2 111.000 3.000
TCO HE1 CE HE2 107.900 3.000
TCO HE1 CE CD2 109.470 3.000
TCO HE2 CE CD2 109.470 3.000
TCO CE CD2 HD22 109.470 3.000
TCO CE CD2 HD21 109.470 3.000
TCO CE CD2 CG2 111.000 3.000
TCO HD22 CD2 HD21 107.900 3.000
TCO HD22 CD2 CG2 109.470 3.000
TCO HD21 CD2 CG2 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
TCO var_1 O1 C1 O2 C3 -0.004 20.000 1
TCO var_2 C1 O2 C3 C4 -179.976 20.000 1
TCO var_3 O2 C3 C5 H51 -59.945 20.000 1
TCO var_4 O2 C3 C6 H61 59.972 20.000 1
TCO var_5 O2 C3 C4 H41 -179.958 20.000 1
TCO CONST_1 O1 C1 N CA 0.000 0.000 0
TCO var_6 C1 N CA CB 150.038 20.000 3
TCO var_7 N CA C O -0.013 20.000 1
TCO var_8 N CA CB CG1 -59.916 20.000 3
TCO var_9 CA CB CG2 CD2 180.000 20.000 3
TCO var_10 CB CG2 CD2 CE -60.000 20.000 3
TCO var_11 CA CB CG1 CD1 180.000 20.000 3
TCO var_12 CB CG1 CD1 CE 60.000 20.000 3
TCO var_13 CG1 CD1 CE CD2 -60.000 20.000 3
TCO var_14 CD1 CE CD2 CG2 60.000 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
TCO chir_01 CA N C CB positiv
TCO chir_02 CB CA CG2 CG1 negativ
TCO chir_03 C3 O2 C4 C6 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
TCO plan-1 N 0.020
TCO plan-1 CA 0.020
TCO plan-1 C1 0.020
TCO plan-1 HN 0.020
TCO plan-2 C 0.020
TCO plan-2 CA 0.020
TCO plan-2 O 0.020
TCO plan-2 HC 0.020
TCO plan-3 C1 0.020
TCO plan-3 N 0.020
TCO plan-3 O1 0.020
TCO plan-3 O2 0.020
TCO plan-3 HN 0.020
# ------------------------------------------------------
|
