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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
H20 H20 '6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROP' non-polymer 44 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H20
#
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
H20 CL CL CL 0.000 0.000 0.000 0.000
H20 C8 C CR6 0.000 -1.308 0.219 1.121
H20 C9 C CR16 0.000 -1.083 0.873 2.325
H20 H9 H H 0.000 -0.092 1.243 2.557
H20 C10 C CR16 0.000 -2.108 1.056 3.226
H20 H10 H H 0.000 -1.923 1.570 4.162
H20 C2 C CR66 0.000 -3.383 0.582 2.934
H20 N1 N NR16 0.000 -4.424 0.754 3.823
H20 HN1 H H 0.000 -4.251 1.241 4.726
H20 C7 C CR16 0.000 -2.562 -0.259 0.812
H20 H7 H H 0.000 -2.734 -0.770 -0.128
H20 C3 C CR66 0.000 -3.612 -0.082 1.717
H20 C4 C CR6 0.000 -4.962 -0.576 1.420
H20 C5 C CR6 0.000 -5.945 -0.372 2.345
H20 C11 C CH1 0.000 -7.344 -0.864 2.078
H20 H11 H H 0.000 -7.385 -1.327 1.082
H20 C13 C CH3 0.000 -8.319 0.312 2.133
H20 H133 H H 0.000 -8.050 1.029 1.400
H20 H132 H H 0.000 -9.302 -0.033 1.944
H20 H131 H H 0.000 -8.280 0.759 3.093
H20 C12 C CH3 0.000 -7.732 -1.898 3.137
H20 H123 H H 0.000 -7.084 -2.733 3.070
H20 H122 H H 0.000 -7.650 -1.465 4.101
H20 H121 H H 0.000 -8.731 -2.212 2.976
H20 C6 C CR6 0.000 -5.658 0.303 3.542
H20 O2 O O 0.000 -6.552 0.475 4.355
H20 O4 O O2 0.000 -5.225 -1.221 0.261
H20 CA C CH1 0.000 -5.095 -0.256 -0.786
H20 HA H H 0.000 -4.367 0.512 -0.489
H20 CF C CH2 0.000 -4.615 -0.949 -2.061
H20 HF1 H H 0.000 -5.338 -1.712 -2.355
H20 HF2 H H 0.000 -3.647 -1.419 -1.876
H20 CE C CH2 0.000 -4.476 0.083 -3.181
H20 HE1 H H 0.000 -4.131 -0.413 -4.091
H20 HE2 H H 0.000 -3.752 0.845 -2.886
H20 CD C CH2 0.000 -5.834 0.740 -3.439
H20 HD1 H H 0.000 -6.557 -0.023 -3.735
H20 HD2 H H 0.000 -5.735 1.476 -4.240
H20 CC C CH2 0.000 -6.314 1.434 -2.164
H20 HC1 H H 0.000 -7.283 1.904 -2.348
H20 HC2 H H 0.000 -5.591 2.197 -1.870
H20 CB C CH2 0.000 -6.452 0.400 -1.043
H20 HB2 H H 0.000 -7.177 -0.362 -1.338
H20 HB1 H H 0.000 -6.797 0.895 -0.133
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
H20 CL n/a C8 START
H20 C8 CL C7 .
H20 C9 C8 C10 .
H20 H9 C9 . .
H20 C10 C9 C2 .
H20 H10 C10 . .
H20 C2 C10 N1 .
H20 N1 C2 HN1 .
H20 HN1 N1 . .
H20 C7 C8 C3 .
H20 H7 C7 . .
H20 C3 C7 C4 .
H20 C4 C3 O4 .
H20 C5 C4 C6 .
H20 C11 C5 C12 .
H20 H11 C11 . .
H20 C13 C11 H131 .
H20 H133 C13 . .
H20 H132 C13 . .
H20 H131 C13 . .
H20 C12 C11 H121 .
H20 H123 C12 . .
H20 H122 C12 . .
H20 H121 C12 . .
H20 C6 C5 O2 .
H20 O2 C6 . .
H20 O4 C4 CA .
H20 CA O4 CF .
H20 HA CA . .
H20 CF CA CE .
H20 HF1 CF . .
H20 HF2 CF . .
H20 CE CF CD .
H20 HE1 CE . .
H20 HE2 CE . .
H20 CD CE CC .
H20 HD1 CD . .
H20 HD2 CD . .
H20 CC CD CB .
H20 HC1 CC . .
H20 HC2 CC . .
H20 CB CC HB1 .
H20 HB2 CB . .
H20 HB1 CB . END
H20 CA CB . ADD
H20 N1 C6 . ADD
H20 C2 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
H20 CA CB single 1.524 0.020
H20 CF CA single 1.524 0.020
H20 CA O4 single 1.426 0.020
H20 HA CA single 1.099 0.020
H20 CB CC single 1.524 0.020
H20 HB1 CB single 1.092 0.020
H20 HB2 CB single 1.092 0.020
H20 CC CD single 1.524 0.020
H20 HC1 CC single 1.092 0.020
H20 HC2 CC single 1.092 0.020
H20 CD CE single 1.524 0.020
H20 HD1 CD single 1.092 0.020
H20 HD2 CD single 1.092 0.020
H20 CE CF single 1.524 0.020
H20 HE1 CE single 1.092 0.020
H20 HE2 CE single 1.092 0.020
H20 HF1 CF single 1.092 0.020
H20 HF2 CF single 1.092 0.020
H20 N1 C6 single 1.337 0.020
H20 N1 C2 single 1.337 0.020
H20 HN1 N1 single 1.040 0.020
H20 O2 C6 double 1.250 0.020
H20 C6 C5 single 1.487 0.020
H20 C5 C4 double 1.487 0.020
H20 C11 C5 single 1.480 0.020
H20 O4 C4 single 1.370 0.020
H20 C4 C3 single 1.490 0.020
H20 C2 C3 single 1.490 0.020
H20 C2 C10 double 1.390 0.020
H20 C3 C7 double 1.390 0.020
H20 C7 C8 single 1.390 0.020
H20 H7 C7 single 1.083 0.020
H20 C9 C8 double 1.390 0.020
H20 C8 CL single 1.795 0.020
H20 C10 C9 single 1.390 0.020
H20 H9 C9 single 1.083 0.020
H20 H10 C10 single 1.083 0.020
H20 C12 C11 single 1.524 0.020
H20 C13 C11 single 1.524 0.020
H20 H11 C11 single 1.099 0.020
H20 H121 C12 single 1.059 0.020
H20 H122 C12 single 1.059 0.020
H20 H123 C12 single 1.059 0.020
H20 H131 C13 single 1.059 0.020
H20 H132 C13 single 1.059 0.020
H20 H133 C13 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
H20 CL C8 C9 120.000 3.000
H20 CL C8 C7 120.000 3.000
H20 C9 C8 C7 120.000 3.000
H20 C8 C9 H9 120.000 3.000
H20 C8 C9 C10 120.000 3.000
H20 H9 C9 C10 120.000 3.000
H20 C9 C10 H10 120.000 3.000
H20 C9 C10 C2 120.000 3.000
H20 H10 C10 C2 120.000 3.000
H20 C10 C2 N1 120.000 3.000
H20 C10 C2 C3 120.000 3.000
H20 N1 C2 C3 120.000 3.000
H20 C2 N1 HN1 120.000 3.000
H20 C2 N1 C6 120.000 3.000
H20 HN1 N1 C6 120.000 3.000
H20 C8 C7 H7 120.000 3.000
H20 C8 C7 C3 120.000 3.000
H20 H7 C7 C3 120.000 3.000
H20 C7 C3 C4 120.000 3.000
H20 C7 C3 C2 120.000 3.000
H20 C4 C3 C2 120.000 3.000
H20 C3 C4 C5 120.000 3.000
H20 C3 C4 O4 120.000 3.000
H20 C5 C4 O4 120.000 3.000
H20 C4 C5 C11 120.000 3.000
H20 C4 C5 C6 120.000 3.000
H20 C11 C5 C6 120.000 3.000
H20 C5 C11 H11 109.470 3.000
H20 C5 C11 C13 109.470 3.000
H20 C5 C11 C12 109.470 3.000
H20 H11 C11 C13 108.340 3.000
H20 H11 C11 C12 108.340 3.000
H20 C13 C11 C12 111.000 3.000
H20 C11 C13 H133 109.470 3.000
H20 C11 C13 H132 109.470 3.000
H20 C11 C13 H131 109.470 3.000
H20 H133 C13 H132 109.470 3.000
H20 H133 C13 H131 109.470 3.000
H20 H132 C13 H131 109.470 3.000
H20 C11 C12 H123 109.470 3.000
H20 C11 C12 H122 109.470 3.000
H20 C11 C12 H121 109.470 3.000
H20 H123 C12 H122 109.470 3.000
H20 H123 C12 H121 109.470 3.000
H20 H122 C12 H121 109.470 3.000
H20 C5 C6 O2 120.000 3.000
H20 C5 C6 N1 120.000 3.000
H20 O2 C6 N1 120.000 3.000
H20 C4 O4 CA 120.000 3.000
H20 O4 CA HA 109.470 3.000
H20 O4 CA CF 109.470 3.000
H20 O4 CA CB 109.470 3.000
H20 HA CA CF 108.340 3.000
H20 HA CA CB 108.340 3.000
H20 CF CA CB 109.470 3.000
H20 CA CF HF1 109.470 3.000
H20 CA CF HF2 109.470 3.000
H20 CA CF CE 111.000 3.000
H20 HF1 CF HF2 107.900 3.000
H20 HF1 CF CE 109.470 3.000
H20 HF2 CF CE 109.470 3.000
H20 CF CE HE1 109.470 3.000
H20 CF CE HE2 109.470 3.000
H20 CF CE CD 111.000 3.000
H20 HE1 CE HE2 107.900 3.000
H20 HE1 CE CD 109.470 3.000
H20 HE2 CE CD 109.470 3.000
H20 CE CD HD1 109.470 3.000
H20 CE CD HD2 109.470 3.000
H20 CE CD CC 111.000 3.000
H20 HD1 CD HD2 107.900 3.000
H20 HD1 CD CC 109.470 3.000
H20 HD2 CD CC 109.470 3.000
H20 CD CC HC1 109.470 3.000
H20 CD CC HC2 109.470 3.000
H20 CD CC CB 111.000 3.000
H20 HC1 CC HC2 107.900 3.000
H20 HC1 CC CB 109.470 3.000
H20 HC2 CC CB 109.470 3.000
H20 CC CB HB2 109.470 3.000
H20 CC CB HB1 109.470 3.000
H20 CC CB CA 111.000 3.000
H20 HB2 CB HB1 107.900 3.000
H20 HB2 CB CA 109.470 3.000
H20 HB1 CB CA 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
H20 CONST_1 CL C8 C9 C10 180.000 0.000 0
H20 CONST_2 C8 C9 C10 C2 0.000 0.000 0
H20 CONST_3 C9 C10 C2 N1 180.000 0.000 0
H20 CONST_4 C10 C2 C3 C7 0.000 0.000 0
H20 CONST_5 C10 C2 N1 C6 180.000 0.000 0
H20 CONST_6 C2 N1 C6 C5 0.000 0.000 0
H20 CONST_7 CL C8 C7 C3 180.000 0.000 0
H20 CONST_8 C8 C7 C3 C4 180.000 0.000 0
H20 CONST_9 C7 C3 C4 O4 0.000 0.000 0
H20 CONST_10 C3 C4 C5 C6 0.000 0.000 0
H20 var_1 C4 C5 C11 C12 118.021 20.000 1
H20 var_2 C5 C11 C13 H131 -60.053 20.000 3
H20 var_3 C5 C11 C12 H121 177.464 20.000 3
H20 CONST_11 C4 C5 C6 O2 180.000 0.000 0
H20 var_4 C3 C4 O4 CA -67.753 20.000 1
H20 var_5 C4 O4 CA CF 148.987 20.000 1
H20 var_6 O4 CA CB CC 180.000 20.000 3
H20 var_7 O4 CA CF CE 180.000 20.000 3
H20 var_8 CA CF CE CD -60.000 20.000 3
H20 var_9 CF CE CD CC 60.000 20.000 3
H20 var_10 CE CD CC CB -60.000 20.000 3
H20 var_11 CD CC CB CA 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
H20 chir_01 CA CB CF O4 positiv
H20 chir_02 C11 C5 C12 C13 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
H20 plan-1 N1 0.020
H20 plan-1 C6 0.020
H20 plan-1 C2 0.020
H20 plan-1 HN1 0.020
H20 plan-1 C5 0.020
H20 plan-1 C4 0.020
H20 plan-1 O2 0.020
H20 plan-1 C11 0.020
H20 plan-1 O4 0.020
H20 plan-1 C3 0.020
H20 plan-1 C10 0.020
H20 plan-1 C7 0.020
H20 plan-1 C8 0.020
H20 plan-1 C9 0.020
H20 plan-1 H7 0.020
H20 plan-1 CL 0.020
H20 plan-1 H9 0.020
H20 plan-1 H10 0.020
# ------------------------------------------------------
|
