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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
AT5 AT5 '3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMET' non-polymer 44 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AT5
#
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
AT5 O4 O O 0.000 0.000 0.000 0.000
AT5 C5 C CR6 0.000 0.124 -1.211 0.076
AT5 N4 N NR16 0.000 1.294 -1.744 0.473
AT5 HN4 H H 0.000 2.085 -1.114 0.716
AT5 C3 C CR6 0.000 1.462 -3.093 0.562
AT5 O3 O O2 0.000 2.654 -3.589 0.958
AT5 CM3 C CH3 0.000 3.509 -2.470 1.198
AT5 HM33 H H 0.000 3.087 -1.857 1.952
AT5 HM32 H H 0.000 4.460 -2.812 1.513
AT5 HM31 H H 0.000 3.614 -1.908 0.306
AT5 C2 C CR6 0.000 0.433 -3.959 0.260
AT5 O2 O O2 0.000 0.620 -5.305 0.362
AT5 CM2 C CH3 0.000 -0.177 -5.751 1.460
AT5 HM23 H H 0.000 -1.197 -5.541 1.265
AT5 HM22 H H 0.000 -0.050 -6.795 1.588
AT5 HM21 H H 0.000 0.124 -5.248 2.343
AT5 C1 C CR6 0.000 -0.802 -3.454 -0.151
AT5 O1 O OH1 0.000 -1.823 -4.289 -0.451
AT5 HO1 H H 0.000 -1.509 -5.203 -0.420
AT5 C6 C CR6 0.000 -0.968 -2.055 -0.247
AT5 C7 C C 0.000 -2.201 -1.506 -0.659
AT5 O5 O O 0.000 -3.096 -2.237 -1.032
AT5 C8 C CH1 0.000 -2.407 -0.013 -0.634
AT5 H8 H H 0.000 -1.880 0.415 0.231
AT5 C10 C CH3 0.000 -1.854 0.599 -1.923
AT5 H103 H H 0.000 -0.819 0.387 -2.000
AT5 H102 H H 0.000 -2.361 0.187 -2.757
AT5 H101 H H 0.000 -1.998 1.649 -1.906
AT5 C11 C CH2 0.000 -3.903 0.294 -0.525
AT5 H111 H H 0.000 -4.316 -0.219 0.347
AT5 H112 H H 0.000 -4.412 -0.054 -1.426
AT5 C12 C CH1 0.000 -4.103 1.803 -0.374
AT5 H12 H H 0.000 -3.609 2.324 -1.206
AT5 C17 C CH3 0.000 -3.496 2.269 0.951
AT5 H173 H H 0.000 -3.634 3.314 1.057
AT5 H172 H H 0.000 -3.971 1.768 1.754
AT5 H171 H H 0.000 -2.459 2.048 0.962
AT5 C13 C CH1 0.000 -5.599 2.122 -0.389
AT5 H13 H H 0.000 -6.053 1.708 -1.300
AT5 CL12 CL CL 0.000 -6.385 1.390 1.059
AT5 C14 C CH2 0.000 -5.798 3.638 -0.365
AT5 H142 H H 0.000 -5.321 4.081 -1.242
AT5 H141 H H 0.000 -5.346 4.049 0.540
AT5 CL16 CL CL 0.000 -7.561 4.014 -0.383
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
AT5 O4 n/a C5 START
AT5 C5 O4 N4 .
AT5 N4 C5 C3 .
AT5 HN4 N4 . .
AT5 C3 N4 C2 .
AT5 O3 C3 CM3 .
AT5 CM3 O3 HM31 .
AT5 HM33 CM3 . .
AT5 HM32 CM3 . .
AT5 HM31 CM3 . .
AT5 C2 C3 C1 .
AT5 O2 C2 CM2 .
AT5 CM2 O2 HM21 .
AT5 HM23 CM2 . .
AT5 HM22 CM2 . .
AT5 HM21 CM2 . .
AT5 C1 C2 C6 .
AT5 O1 C1 HO1 .
AT5 HO1 O1 . .
AT5 C6 C1 C7 .
AT5 C7 C6 C8 .
AT5 O5 C7 . .
AT5 C8 C7 C11 .
AT5 H8 C8 . .
AT5 C10 C8 H101 .
AT5 H103 C10 . .
AT5 H102 C10 . .
AT5 H101 C10 . .
AT5 C11 C8 C12 .
AT5 H111 C11 . .
AT5 H112 C11 . .
AT5 C12 C11 C13 .
AT5 H12 C12 . .
AT5 C17 C12 H171 .
AT5 H173 C17 . .
AT5 H172 C17 . .
AT5 H171 C17 . .
AT5 C13 C12 C14 .
AT5 H13 C13 . .
AT5 CL12 C13 . .
AT5 C14 C13 CL16 .
AT5 H142 C14 . .
AT5 H141 C14 . .
AT5 CL16 C14 . END
AT5 C6 C5 . 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
AT5 O5 C7 double 1.220 0.020
AT5 C8 C7 single 1.500 0.020
AT5 C7 C6 single 1.500 0.020
AT5 C11 C8 single 1.524 0.020
AT5 C10 C8 single 1.524 0.020
AT5 H8 C8 single 1.099 0.020
AT5 C12 C11 single 1.524 0.020
AT5 H111 C11 single 1.092 0.020
AT5 H112 C11 single 1.092 0.020
AT5 C17 C12 single 1.524 0.020
AT5 C13 C12 single 1.524 0.020
AT5 H12 C12 single 1.099 0.020
AT5 H171 C17 single 1.059 0.020
AT5 H172 C17 single 1.059 0.020
AT5 H173 C17 single 1.059 0.020
AT5 CL12 C13 single 1.790 0.020
AT5 C14 C13 single 1.524 0.020
AT5 H13 C13 single 1.099 0.020
AT5 CL16 C14 single 1.790 0.020
AT5 H141 C14 single 1.092 0.020
AT5 H142 C14 single 1.092 0.020
AT5 H101 C10 single 1.059 0.020
AT5 H102 C10 single 1.059 0.020
AT5 H103 C10 single 1.059 0.020
AT5 C6 C5 single 1.487 0.020
AT5 C6 C1 double 1.487 0.020
AT5 N4 C5 single 1.337 0.020
AT5 C5 O4 double 1.250 0.020
AT5 C3 N4 single 1.337 0.020
AT5 HN4 N4 single 1.040 0.020
AT5 C2 C3 double 1.487 0.020
AT5 O3 C3 single 1.370 0.020
AT5 C1 C2 single 1.487 0.020
AT5 O2 C2 single 1.370 0.020
AT5 O1 C1 single 1.362 0.020
AT5 HO1 O1 single 0.967 0.020
AT5 CM2 O2 single 1.426 0.020
AT5 HM21 CM2 single 1.059 0.020
AT5 HM22 CM2 single 1.059 0.020
AT5 HM23 CM2 single 1.059 0.020
AT5 CM3 O3 single 1.426 0.020
AT5 HM31 CM3 single 1.059 0.020
AT5 HM32 CM3 single 1.059 0.020
AT5 HM33 CM3 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
AT5 O4 C5 N4 120.000 3.000
AT5 O4 C5 C6 120.000 3.000
AT5 N4 C5 C6 120.000 3.000
AT5 C5 N4 HN4 120.000 3.000
AT5 C5 N4 C3 120.000 3.000
AT5 HN4 N4 C3 120.000 3.000
AT5 N4 C3 O3 120.000 3.000
AT5 N4 C3 C2 120.000 3.000
AT5 O3 C3 C2 120.000 3.000
AT5 C3 O3 CM3 120.000 3.000
AT5 O3 CM3 HM33 109.470 3.000
AT5 O3 CM3 HM32 109.470 3.000
AT5 O3 CM3 HM31 109.470 3.000
AT5 HM33 CM3 HM32 109.470 3.000
AT5 HM33 CM3 HM31 109.470 3.000
AT5 HM32 CM3 HM31 109.470 3.000
AT5 C3 C2 O2 120.000 3.000
AT5 C3 C2 C1 120.000 3.000
AT5 O2 C2 C1 120.000 3.000
AT5 C2 O2 CM2 120.000 3.000
AT5 O2 CM2 HM23 109.470 3.000
AT5 O2 CM2 HM22 109.470 3.000
AT5 O2 CM2 HM21 109.470 3.000
AT5 HM23 CM2 HM22 109.470 3.000
AT5 HM23 CM2 HM21 109.470 3.000
AT5 HM22 CM2 HM21 109.470 3.000
AT5 C2 C1 O1 120.000 3.000
AT5 C2 C1 C6 120.000 3.000
AT5 O1 C1 C6 120.000 3.000
AT5 C1 O1 HO1 109.470 3.000
AT5 C1 C6 C7 120.000 3.000
AT5 C1 C6 C5 120.000 3.000
AT5 C7 C6 C5 120.000 3.000
AT5 C6 C7 O5 120.500 3.000
AT5 C6 C7 C8 120.000 3.000
AT5 O5 C7 C8 120.500 3.000
AT5 C7 C8 H8 108.810 3.000
AT5 C7 C8 C10 109.470 3.000
AT5 C7 C8 C11 109.470 3.000
AT5 H8 C8 C10 108.340 3.000
AT5 H8 C8 C11 108.340 3.000
AT5 C10 C8 C11 111.000 3.000
AT5 C8 C10 H103 109.470 3.000
AT5 C8 C10 H102 109.470 3.000
AT5 C8 C10 H101 109.470 3.000
AT5 H103 C10 H102 109.470 3.000
AT5 H103 C10 H101 109.470 3.000
AT5 H102 C10 H101 109.470 3.000
AT5 C8 C11 H111 109.470 3.000
AT5 C8 C11 H112 109.470 3.000
AT5 C8 C11 C12 111.000 3.000
AT5 H111 C11 H112 107.900 3.000
AT5 H111 C11 C12 109.470 3.000
AT5 H112 C11 C12 109.470 3.000
AT5 C11 C12 H12 108.340 3.000
AT5 C11 C12 C17 111.000 3.000
AT5 C11 C12 C13 111.000 3.000
AT5 H12 C12 C17 108.340 3.000
AT5 H12 C12 C13 108.340 3.000
AT5 C17 C12 C13 111.000 3.000
AT5 C12 C17 H173 109.470 3.000
AT5 C12 C17 H172 109.470 3.000
AT5 C12 C17 H171 109.470 3.000
AT5 H173 C17 H172 109.470 3.000
AT5 H173 C17 H171 109.470 3.000
AT5 H172 C17 H171 109.470 3.000
AT5 C12 C13 H13 108.340 3.000
AT5 C12 C13 CL12 109.500 3.000
AT5 C12 C13 C14 111.000 3.000
AT5 H13 C13 CL12 109.470 3.000
AT5 H13 C13 C14 108.340 3.000
AT5 CL12 C13 C14 109.500 3.000
AT5 C13 C14 H142 109.470 3.000
AT5 C13 C14 H141 109.470 3.000
AT5 C13 C14 CL16 109.500 3.000
AT5 H142 C14 H141 107.900 3.000
AT5 H142 C14 CL16 109.500 3.000
AT5 H141 C14 CL16 109.500 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
AT5 CONST_1 O4 C5 N4 C3 180.000 0.000 0
AT5 CONST_2 C5 N4 C3 C2 0.000 0.000 0
AT5 var_1 N4 C3 O3 CM3 -0.250 20.000 1
AT5 var_2 C3 O3 CM3 HM31 -60.029 20.000 1
AT5 CONST_3 N4 C3 C2 C1 0.000 0.000 0
AT5 var_3 C3 C2 O2 CM2 111.169 20.000 1
AT5 var_4 C2 O2 CM2 HM21 -59.072 20.000 1
AT5 CONST_4 C3 C2 C1 C6 0.000 0.000 0
AT5 var_5 C2 C1 O1 HO1 -5.834 20.000 1
AT5 CONST_5 C2 C1 C6 C7 180.000 0.000 0
AT5 CONST_6 C1 C6 C5 O4 180.000 0.000 0
AT5 var_6 C1 C6 C7 C8 174.288 20.000 1
AT5 var_7 C6 C7 C8 C11 -155.695 20.000 3
AT5 var_8 C7 C8 C10 H101 179.998 20.000 3
AT5 var_9 C7 C8 C11 C12 175.003 20.000 3
AT5 var_10 C8 C11 C12 C13 175.026 20.000 3
AT5 var_11 C11 C12 C17 H171 60.030 20.000 3
AT5 var_12 C11 C12 C13 C14 -174.972 20.000 3
AT5 var_13 C12 C13 C14 CL16 179.997 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
AT5 chir_01 C8 C7 C11 C10 positiv
AT5 chir_02 C12 C11 C17 C13 positiv
AT5 chir_03 C13 C12 CL12 C14 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
AT5 plan-1 C7 0.020
AT5 plan-1 O5 0.020
AT5 plan-1 C8 0.020
AT5 plan-1 C6 0.020
AT5 plan-2 C6 0.020
AT5 plan-2 C7 0.020
AT5 plan-2 C5 0.020
AT5 plan-2 C1 0.020
AT5 plan-2 N4 0.020
AT5 plan-2 C3 0.020
AT5 plan-2 C2 0.020
AT5 plan-2 O4 0.020
AT5 plan-2 HN4 0.020
AT5 plan-2 O3 0.020
AT5 plan-2 O2 0.020
AT5 plan-2 O1 0.020
# ------------------------------------------------------
|
