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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
UC2 UC2 'N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-' non-polymer 42 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UC2
#
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
UC2 CL CL CL 0.000 0.000 0.000 0.000
UC2 C4 C CR6 0.000 -1.478 0.906 -0.102
UC2 C3 C CR6 0.000 -2.695 0.296 0.211
UC2 CB C C1 0.000 -2.729 -1.119 0.631
UC2 HB H H 0.000 -3.668 -1.587 0.872
UC2 NC N N 0.000 -1.629 -1.796 0.708
UC2 OD O O2 0.000 -1.662 -3.153 1.111
UC2 CE C CT 0.000 -0.311 -3.619 1.098
UC2 CH C CH3 0.000 0.262 -3.486 -0.313
UC2 HH3 H H 0.000 1.263 -3.831 -0.324
UC2 HH2 H H 0.000 -0.317 -4.063 -0.987
UC2 HH1 H H 0.000 0.237 -2.469 -0.611
UC2 CG C CH3 0.000 -0.274 -5.089 1.526
UC2 HG3 H H 0.000 0.727 -5.436 1.516
UC2 HG2 H H 0.000 -0.670 -5.184 2.504
UC2 HG1 H H 0.000 -0.854 -5.668 0.854
UC2 CF C CH3 0.000 0.526 -2.786 2.070
UC2 HF3 H H 0.000 1.527 -3.132 2.062
UC2 HF2 H H 0.000 0.503 -1.768 1.775
UC2 HF1 H H 0.000 0.129 -2.877 3.048
UC2 C2 C CR16 0.000 -3.879 1.031 0.133
UC2 H2 H H 0.000 -4.824 0.567 0.384
UC2 C5 C CR16 0.000 -1.451 2.231 -0.494
UC2 H5 H H 0.000 -0.506 2.703 -0.738
UC2 C6 C CR16 0.000 -2.623 2.956 -0.577
UC2 H6 H H 0.000 -2.595 3.994 -0.884
UC2 C1 C CR6 0.000 -3.840 2.358 -0.267
UC2 N N NH1 0.000 -5.024 3.097 -0.353
UC2 HN H H 0.000 -5.049 4.051 -0.020
UC2 C C C 0.000 -6.132 2.537 -0.879
UC2 S S S1 0.000 -6.053 0.976 -1.575
UC2 C9 C CR5 0.000 -7.409 3.269 -0.856
UC2 C8 C CR5 0.000 -8.609 2.850 -1.350
UC2 CA C CH3 0.000 -8.871 1.528 -2.026
UC2 HA3 H H 0.000 -8.265 1.448 -2.891
UC2 HA2 H H 0.000 -8.640 0.738 -1.360
UC2 HA1 H H 0.000 -9.891 1.469 -2.304
UC2 C10 C CR15 0.000 -7.656 4.609 -0.302
UC2 H10 H H 0.000 -6.934 5.261 0.173
UC2 C11 C CR15 0.000 -8.958 4.859 -0.506
UC2 H11 H H 0.000 -9.477 5.763 -0.215
UC2 O7 O O2 0.000 -9.516 3.807 -1.129
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
UC2 CL n/a C4 START
UC2 C4 CL C5 .
UC2 C3 C4 C2 .
UC2 CB C3 NC .
UC2 HB CB . .
UC2 NC CB OD .
UC2 OD NC CE .
UC2 CE OD CF .
UC2 CH CE HH1 .
UC2 HH3 CH . .
UC2 HH2 CH . .
UC2 HH1 CH . .
UC2 CG CE HG1 .
UC2 HG3 CG . .
UC2 HG2 CG . .
UC2 HG1 CG . .
UC2 CF CE HF1 .
UC2 HF3 CF . .
UC2 HF2 CF . .
UC2 HF1 CF . .
UC2 C2 C3 H2 .
UC2 H2 C2 . .
UC2 C5 C4 C6 .
UC2 H5 C5 . .
UC2 C6 C5 C1 .
UC2 H6 C6 . .
UC2 C1 C6 N .
UC2 N C1 C .
UC2 HN N . .
UC2 C N C9 .
UC2 S C . .
UC2 C9 C C10 .
UC2 C8 C9 CA .
UC2 CA C8 HA1 .
UC2 HA3 CA . .
UC2 HA2 CA . .
UC2 HA1 CA . .
UC2 C10 C9 C11 .
UC2 H10 C10 . .
UC2 C11 C10 O7 .
UC2 H11 C11 . .
UC2 O7 C11 . END
UC2 O7 C8 . ADD
UC2 C1 C2 . 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
UC2 O7 C8 single 1.370 0.020
UC2 O7 C11 single 1.380 0.020
UC2 C8 C9 double 1.490 0.020
UC2 CA C8 single 1.506 0.020
UC2 C10 C9 single 1.387 0.020
UC2 C9 C single 1.490 0.020
UC2 C11 C10 double 1.380 0.020
UC2 H10 C10 single 1.083 0.020
UC2 H11 C11 single 1.083 0.020
UC2 HA1 CA single 1.059 0.020
UC2 HA2 CA single 1.059 0.020
UC2 HA3 CA single 1.059 0.020
UC2 S C double 1.565 0.020
UC2 C N single 1.330 0.020
UC2 N C1 single 1.350 0.020
UC2 HN N single 1.010 0.020
UC2 C1 C2 double 1.390 0.020
UC2 C1 C6 single 1.390 0.020
UC2 C2 C3 single 1.390 0.020
UC2 H2 C2 single 1.083 0.020
UC2 C3 C4 double 1.487 0.020
UC2 CB C3 single 1.480 0.020
UC2 C5 C4 single 1.390 0.020
UC2 C4 CL single 1.795 0.020
UC2 C6 C5 double 1.390 0.020
UC2 H5 C5 single 1.083 0.020
UC2 H6 C6 single 1.083 0.020
UC2 NC CB double 1.260 0.020
UC2 HB CB single 1.077 0.020
UC2 OD NC single 1.255 0.020
UC2 CE OD single 1.426 0.020
UC2 CF CE single 1.524 0.020
UC2 CG CE single 1.524 0.020
UC2 CH CE single 1.524 0.020
UC2 HF1 CF single 1.059 0.020
UC2 HF2 CF single 1.059 0.020
UC2 HF3 CF single 1.059 0.020
UC2 HG1 CG single 1.059 0.020
UC2 HG2 CG single 1.059 0.020
UC2 HG3 CG single 1.059 0.020
UC2 HH1 CH single 1.059 0.020
UC2 HH2 CH single 1.059 0.020
UC2 HH3 CH 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
UC2 CL C4 C3 120.000 3.000
UC2 CL C4 C5 120.000 3.000
UC2 C3 C4 C5 120.000 3.000
UC2 C4 C3 CB 120.000 3.000
UC2 C4 C3 C2 120.000 3.000
UC2 CB C3 C2 120.000 3.000
UC2 C3 CB HB 120.000 3.000
UC2 C3 CB NC 120.000 3.000
UC2 HB CB NC 120.000 3.000
UC2 CB NC OD 120.000 3.000
UC2 NC OD CE 120.000 3.000
UC2 OD CE CH 109.470 3.000
UC2 OD CE CG 109.470 3.000
UC2 OD CE CF 109.470 3.000
UC2 CH CE CG 111.000 3.000
UC2 CH CE CF 111.000 3.000
UC2 CG CE CF 111.000 3.000
UC2 CE CH HH3 109.470 3.000
UC2 CE CH HH2 109.470 3.000
UC2 CE CH HH1 109.470 3.000
UC2 HH3 CH HH2 109.470 3.000
UC2 HH3 CH HH1 109.470 3.000
UC2 HH2 CH HH1 109.470 3.000
UC2 CE CG HG3 109.470 3.000
UC2 CE CG HG2 109.470 3.000
UC2 CE CG HG1 109.470 3.000
UC2 HG3 CG HG2 109.470 3.000
UC2 HG3 CG HG1 109.470 3.000
UC2 HG2 CG HG1 109.470 3.000
UC2 CE CF HF3 109.470 3.000
UC2 CE CF HF2 109.470 3.000
UC2 CE CF HF1 109.470 3.000
UC2 HF3 CF HF2 109.470 3.000
UC2 HF3 CF HF1 109.470 3.000
UC2 HF2 CF HF1 109.470 3.000
UC2 C3 C2 H2 120.000 3.000
UC2 C3 C2 C1 120.000 3.000
UC2 H2 C2 C1 120.000 3.000
UC2 C4 C5 H5 120.000 3.000
UC2 C4 C5 C6 120.000 3.000
UC2 H5 C5 C6 120.000 3.000
UC2 C5 C6 H6 120.000 3.000
UC2 C5 C6 C1 120.000 3.000
UC2 H6 C6 C1 120.000 3.000
UC2 C6 C1 N 120.000 3.000
UC2 C6 C1 C2 120.000 3.000
UC2 N C1 C2 120.000 3.000
UC2 C1 N HN 120.000 3.000
UC2 C1 N C 120.000 3.000
UC2 HN N C 120.000 3.000
UC2 N C S 120.000 3.000
UC2 N C C9 120.000 3.000
UC2 S C C9 120.000 3.000
UC2 C C9 C8 117.000 3.000
UC2 C C9 C10 126.000 3.000
UC2 C8 C9 C10 108.000 3.000
UC2 C9 C8 CA 126.000 3.000
UC2 C9 C8 O7 108.000 3.000
UC2 CA C8 O7 108.000 3.000
UC2 C8 CA HA3 109.470 3.000
UC2 C8 CA HA2 109.470 3.000
UC2 C8 CA HA1 109.470 3.000
UC2 HA3 CA HA2 109.470 3.000
UC2 HA3 CA HA1 109.470 3.000
UC2 HA2 CA HA1 109.470 3.000
UC2 C9 C10 H10 126.000 3.000
UC2 C9 C10 C11 108.000 3.000
UC2 H10 C10 C11 126.000 3.000
UC2 C10 C11 H11 126.000 3.000
UC2 C10 C11 O7 108.000 3.000
UC2 H11 C11 O7 126.000 3.000
UC2 C11 O7 C8 108.000 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
UC2 CONST_1 CL C4 C3 C2 180.000 0.000 0
UC2 var_1 C4 C3 CB NC -0.002 20.000 1
UC2 CONST_2 C3 CB NC OD 179.997 0.000 0
UC2 var_2 CB NC OD CE 179.988 20.000 1
UC2 var_3 NC OD CE CF 60.031 20.000 1
UC2 var_4 OD CE CH HH1 60.043 20.000 1
UC2 var_5 OD CE CG HG1 59.947 20.000 1
UC2 var_6 OD CE CF HF1 59.914 20.000 1
UC2 CONST_3 C4 C3 C2 C1 0.000 0.000 0
UC2 CONST_4 CL C4 C5 C6 180.000 0.000 0
UC2 CONST_5 C4 C5 C6 C1 0.000 0.000 0
UC2 CONST_6 C5 C6 C1 N 180.000 0.000 0
UC2 CONST_7 C6 C1 C2 C3 0.000 0.000 0
UC2 var_7 C6 C1 N C 138.362 20.000 1
UC2 CONST_8 C1 N C C9 180.000 0.000 0
UC2 var_8 N C C9 C10 -0.061 20.000 1
UC2 CONST_9 C C9 C8 CA 0.000 0.000 0
UC2 var_9 C9 C8 CA HA1 179.735 20.000 1
UC2 CONST_10 C C9 C10 C11 180.000 0.000 0
UC2 CONST_11 C9 C10 C11 O7 0.000 0.000 0
UC2 CONST_12 C10 C11 O7 C8 0.000 0.000 0
UC2 CONST_13 C11 O7 C8 C9 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
UC2 chir_01 CE OD CF CG 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
UC2 plan-1 C8 0.020
UC2 plan-1 O7 0.020
UC2 plan-1 C9 0.020
UC2 plan-1 CA 0.020
UC2 plan-1 C10 0.020
UC2 plan-1 C11 0.020
UC2 plan-1 C 0.020
UC2 plan-1 H10 0.020
UC2 plan-1 H11 0.020
UC2 plan-2 C 0.020
UC2 plan-2 C9 0.020
UC2 plan-2 S 0.020
UC2 plan-2 N 0.020
UC2 plan-2 HN 0.020
UC2 plan-3 N 0.020
UC2 plan-3 C 0.020
UC2 plan-3 C1 0.020
UC2 plan-3 HN 0.020
UC2 plan-4 C1 0.020
UC2 plan-4 N 0.020
UC2 plan-4 C2 0.020
UC2 plan-4 C6 0.020
UC2 plan-4 C3 0.020
UC2 plan-4 C4 0.020
UC2 plan-4 C5 0.020
UC2 plan-4 H2 0.020
UC2 plan-4 CB 0.020
UC2 plan-4 CL 0.020
UC2 plan-4 H5 0.020
UC2 plan-4 H6 0.020
UC2 plan-4 HN 0.020
UC2 plan-4 HB 0.020
UC2 plan-5 CB 0.020
UC2 plan-5 C3 0.020
UC2 plan-5 NC 0.020
UC2 plan-5 HB 0.020
UC2 plan-5 OD 0.020
# ------------------------------------------------------
|
