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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
T5M T5M '2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOIN' non-polymer 43 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T5M
#
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
T5M O8 O O 0.000 0.000 0.000 0.000
T5M C7 C C 0.000 -1.203 -0.177 -0.026
T5M N9 N N 0.000 -2.040 0.841 0.261
T5M C17 C CH2 0.000 -3.499 0.766 0.375
T5M H171 H H 0.000 -3.782 0.070 1.168
T5M H172 H H 0.000 -3.937 0.437 -0.569
T5M C16 C CR6 0.000 -4.004 2.146 0.712
T5M C15 C CR16 0.000 -5.286 2.620 0.930
T5M H15 H H 0.000 -6.130 1.943 0.871
T5M C14 C CR16 0.000 -5.492 3.954 1.223
T5M H14 H H 0.000 -6.496 4.323 1.392
T5M C13 C CR16 0.000 -4.415 4.818 1.300
T5M H13 H H 0.000 -4.574 5.864 1.531
T5M C12 C CR16 0.000 -3.135 4.345 1.083
T5M H12 H H 0.000 -2.291 5.022 1.142
T5M C11 C CR6 0.000 -2.928 3.008 0.789
T5M C10 C CH2 0.000 -1.664 2.236 0.512
T5M H102 H H 0.000 -0.994 2.285 1.373
T5M H101 H H 0.000 -1.157 2.641 -0.366
T5M C6 C CR6 0.000 -1.747 -1.504 -0.371
T5M C5 C CR16 0.000 -0.894 -2.516 -0.817
T5M H5 H H 0.000 0.169 -2.328 -0.909
T5M C18 C CR16 0.000 -3.118 -1.751 -0.254
T5M H18 H H 0.000 -3.782 -0.969 0.090
T5M C20 C CR16 0.000 -3.622 -2.991 -0.578
T5M H20 H H 0.000 -4.683 -3.185 -0.483
T5M C21 C CR6 0.000 -2.770 -3.995 -1.026
T5M O22 O OH1 0.000 -3.271 -5.213 -1.350
T5M H22 H H 0.000 -3.269 -5.779 -0.566
T5M C4 C CR6 0.000 -1.406 -3.754 -1.138
T5M C2 C CT 0.000 -0.486 -4.847 -1.619
T5M C19 C CH3 0.000 -0.907 -5.287 -3.022
T5M H193 H H 0.000 -1.902 -5.650 -2.997
T5M H192 H H 0.000 -0.850 -4.462 -3.685
T5M H191 H H 0.000 -0.261 -6.055 -3.361
T5M C3 C CH3 0.000 -0.569 -6.040 -0.664
T5M H33C H H 0.000 -1.564 -6.403 -0.636
T5M H32C H H 0.000 0.077 -6.809 -1.001
T5M H31C H H 0.000 -0.278 -5.737 0.308
T5M C1 C CH3 0.000 0.951 -4.324 -1.658
T5M H13C H H 0.000 1.010 -3.498 -2.319
T5M H12C H H 0.000 1.244 -4.019 -0.687
T5M H11C H H 0.000 1.598 -5.092 -1.996
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
T5M O8 n/a C7 START
T5M C7 O8 C6 .
T5M N9 C7 C17 .
T5M C17 N9 C16 .
T5M H171 C17 . .
T5M H172 C17 . .
T5M C16 C17 C11 .
T5M C15 C16 C14 .
T5M H15 C15 . .
T5M C14 C15 C13 .
T5M H14 C14 . .
T5M C13 C14 C12 .
T5M H13 C13 . .
T5M C12 C13 H12 .
T5M H12 C12 . .
T5M C11 C16 C10 .
T5M C10 C11 H101 .
T5M H102 C10 . .
T5M H101 C10 . .
T5M C6 C7 C18 .
T5M C5 C6 H5 .
T5M H5 C5 . .
T5M C18 C6 C20 .
T5M H18 C18 . .
T5M C20 C18 C21 .
T5M H20 C20 . .
T5M C21 C20 C4 .
T5M O22 C21 H22 .
T5M H22 O22 . .
T5M C4 C21 C2 .
T5M C2 C4 C1 .
T5M C19 C2 H191 .
T5M H193 C19 . .
T5M H192 C19 . .
T5M H191 C19 . .
T5M C3 C2 H31C .
T5M H33C C3 . .
T5M H32C C3 . .
T5M H31C C3 . .
T5M C1 C2 H11C .
T5M H13C C1 . .
T5M H12C C1 . .
T5M H11C C1 . END
T5M C4 C5 . ADD
T5M N9 C10 . ADD
T5M C11 C12 . 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
T5M C1 C2 single 1.524 0.020
T5M C3 C2 single 1.524 0.020
T5M C2 C4 single 1.500 0.020
T5M C19 C2 single 1.524 0.020
T5M C4 C5 single 1.390 0.020
T5M C4 C21 double 1.487 0.020
T5M C5 C6 double 1.390 0.020
T5M C6 C7 single 1.500 0.020
T5M C18 C6 single 1.390 0.020
T5M C7 O8 double 1.220 0.020
T5M N9 C7 single 1.330 0.020
T5M N9 C10 single 1.455 0.020
T5M C17 N9 single 1.455 0.020
T5M C10 C11 single 1.511 0.020
T5M C11 C12 single 1.390 0.020
T5M C11 C16 double 1.487 0.020
T5M C12 C13 double 1.390 0.020
T5M C13 C14 single 1.390 0.020
T5M C14 C15 double 1.390 0.020
T5M C15 C16 single 1.390 0.020
T5M C16 C17 single 1.511 0.020
T5M C20 C18 double 1.390 0.020
T5M C21 C20 single 1.390 0.020
T5M O22 C21 single 1.362 0.020
T5M H11C C1 single 1.059 0.020
T5M H12C C1 single 1.059 0.020
T5M H13C C1 single 1.059 0.020
T5M H31C C3 single 1.059 0.020
T5M H32C C3 single 1.059 0.020
T5M H33C C3 single 1.059 0.020
T5M H191 C19 single 1.059 0.020
T5M H192 C19 single 1.059 0.020
T5M H193 C19 single 1.059 0.020
T5M H5 C5 single 1.083 0.020
T5M H18 C18 single 1.083 0.020
T5M H101 C10 single 1.092 0.020
T5M H102 C10 single 1.092 0.020
T5M H171 C17 single 1.092 0.020
T5M H172 C17 single 1.092 0.020
T5M H12 C12 single 1.083 0.020
T5M H13 C13 single 1.083 0.020
T5M H14 C14 single 1.083 0.020
T5M H15 C15 single 1.083 0.020
T5M H20 C20 single 1.083 0.020
T5M H22 O22 single 0.967 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
T5M O8 C7 N9 123.000 3.000
T5M O8 C7 C6 120.500 3.000
T5M N9 C7 C6 120.000 3.000
T5M C7 N9 C17 127.000 3.000
T5M C7 N9 C10 127.000 3.000
T5M C17 N9 C10 120.000 3.000
T5M N9 C17 H171 109.470 3.000
T5M N9 C17 H172 109.470 3.000
T5M N9 C17 C16 109.470 3.000
T5M H171 C17 H172 107.900 3.000
T5M H171 C17 C16 109.470 3.000
T5M H172 C17 C16 109.470 3.000
T5M C17 C16 C15 120.000 3.000
T5M C17 C16 C11 120.000 3.000
T5M C15 C16 C11 120.000 3.000
T5M C16 C15 H15 120.000 3.000
T5M C16 C15 C14 120.000 3.000
T5M H15 C15 C14 120.000 3.000
T5M C15 C14 H14 120.000 3.000
T5M C15 C14 C13 120.000 3.000
T5M H14 C14 C13 120.000 3.000
T5M C14 C13 H13 120.000 3.000
T5M C14 C13 C12 120.000 3.000
T5M H13 C13 C12 120.000 3.000
T5M C13 C12 H12 120.000 3.000
T5M C13 C12 C11 120.000 3.000
T5M H12 C12 C11 120.000 3.000
T5M C16 C11 C10 120.000 3.000
T5M C16 C11 C12 120.000 3.000
T5M C10 C11 C12 120.000 3.000
T5M C11 C10 H102 109.470 3.000
T5M C11 C10 H101 109.470 3.000
T5M C11 C10 N9 109.470 3.000
T5M H102 C10 H101 107.900 3.000
T5M H102 C10 N9 109.470 3.000
T5M H101 C10 N9 109.470 3.000
T5M C7 C6 C5 120.000 3.000
T5M C7 C6 C18 120.000 3.000
T5M C5 C6 C18 120.000 3.000
T5M C6 C5 H5 120.000 3.000
T5M C6 C5 C4 120.000 3.000
T5M H5 C5 C4 120.000 3.000
T5M C6 C18 H18 120.000 3.000
T5M C6 C18 C20 120.000 3.000
T5M H18 C18 C20 120.000 3.000
T5M C18 C20 H20 120.000 3.000
T5M C18 C20 C21 120.000 3.000
T5M H20 C20 C21 120.000 3.000
T5M C20 C21 O22 120.000 3.000
T5M C20 C21 C4 120.000 3.000
T5M O22 C21 C4 120.000 3.000
T5M C21 O22 H22 109.470 3.000
T5M C21 C4 C2 120.000 3.000
T5M C21 C4 C5 120.000 3.000
T5M C2 C4 C5 120.000 3.000
T5M C4 C2 C19 109.500 3.000
T5M C4 C2 C3 109.500 3.000
T5M C4 C2 C1 109.500 3.000
T5M C19 C2 C3 111.000 3.000
T5M C19 C2 C1 111.000 3.000
T5M C3 C2 C1 111.000 3.000
T5M C2 C19 H193 109.470 3.000
T5M C2 C19 H192 109.470 3.000
T5M C2 C19 H191 109.470 3.000
T5M H193 C19 H192 109.470 3.000
T5M H193 C19 H191 109.470 3.000
T5M H192 C19 H191 109.470 3.000
T5M C2 C3 H33C 109.470 3.000
T5M C2 C3 H32C 109.470 3.000
T5M C2 C3 H31C 109.470 3.000
T5M H33C C3 H32C 109.470 3.000
T5M H33C C3 H31C 109.470 3.000
T5M H32C C3 H31C 109.470 3.000
T5M C2 C1 H13C 109.470 3.000
T5M C2 C1 H12C 109.470 3.000
T5M C2 C1 H11C 109.470 3.000
T5M H13C C1 H12C 109.470 3.000
T5M H13C C1 H11C 109.470 3.000
T5M H12C C1 H11C 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
T5M CONST_1 O8 C7 N9 C17 180.000 0.000 0
T5M var_1 C7 N9 C10 C11 180.000 20.000 1
T5M var_2 C7 N9 C17 C16 180.000 20.000 1
T5M var_3 N9 C17 C16 C11 0.000 20.000 2
T5M CONST_2 C17 C16 C15 C14 180.000 0.000 0
T5M CONST_3 C16 C15 C14 C13 0.000 0.000 0
T5M CONST_4 C15 C14 C13 C12 0.000 0.000 0
T5M CONST_5 C14 C13 C12 C11 0.000 0.000 0
T5M CONST_6 C17 C16 C11 C10 0.000 0.000 0
T5M CONST_7 C16 C11 C12 C13 0.000 0.000 0
T5M var_4 C16 C11 C10 N9 0.000 20.000 2
T5M var_5 O8 C7 C6 C18 172.711 20.000 1
T5M CONST_8 C7 C6 C5 C4 180.000 0.000 0
T5M CONST_9 C7 C6 C18 C20 180.000 0.000 0
T5M CONST_10 C6 C18 C20 C21 0.000 0.000 0
T5M CONST_11 C18 C20 C21 C4 0.000 0.000 0
T5M var_6 C20 C21 O22 H22 -89.828 20.000 1
T5M CONST_12 C20 C21 C4 C2 180.000 0.000 0
T5M CONST_13 C21 C4 C5 C6 0.000 0.000 0
T5M var_7 C21 C4 C2 C1 179.732 20.000 1
T5M var_8 C4 C2 C19 H191 -179.990 20.000 1
T5M var_9 C4 C2 C3 H31C -60.025 20.000 1
T5M var_10 C4 C2 C1 H11C -179.991 20.000 1
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
T5M chir_01 C2 C1 C3 C4 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
T5M plan-1 C4 0.020
T5M plan-1 C2 0.020
T5M plan-1 C5 0.020
T5M plan-1 C21 0.020
T5M plan-1 C6 0.020
T5M plan-1 C18 0.020
T5M plan-1 C20 0.020
T5M plan-1 H5 0.020
T5M plan-1 C7 0.020
T5M plan-1 H18 0.020
T5M plan-1 H20 0.020
T5M plan-1 O22 0.020
T5M plan-2 C7 0.020
T5M plan-2 C6 0.020
T5M plan-2 O8 0.020
T5M plan-2 N9 0.020
T5M plan-3 N9 0.020
T5M plan-3 C7 0.020
T5M plan-3 C10 0.020
T5M plan-3 C17 0.020
T5M plan-4 C11 0.020
T5M plan-4 C10 0.020
T5M plan-4 C12 0.020
T5M plan-4 C16 0.020
T5M plan-4 C13 0.020
T5M plan-4 C14 0.020
T5M plan-4 C15 0.020
T5M plan-4 H12 0.020
T5M plan-4 H13 0.020
T5M plan-4 H14 0.020
T5M plan-4 H15 0.020
T5M plan-4 C17 0.020
# ------------------------------------------------------
|
