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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
XIH XIH '2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1' non-polymer 52 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XIH
#
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
XIH O29 O O 0.000 0.000 0.000 0.000
XIH C28 C CR6 0.000 -1.183 -0.199 0.200
XIH N26 N NR6 0.000 -2.078 0.734 -0.176
XIH C27 C CH3 0.000 -1.623 1.971 -0.815
XIH H273 H H 0.000 -2.054 2.048 -1.780
XIH H272 H H 0.000 -1.919 2.801 -0.229
XIH H271 H H 0.000 -0.568 1.957 -0.900
XIH C6 C CR56 0.000 -3.431 0.525 0.042
XIH N7 N NRD5 0.000 -4.526 1.243 -0.211
XIH N N NR6 0.000 -1.564 -1.345 0.790
XIH C C CH3 0.000 -0.550 -2.329 1.178
XIH H3 H H 0.000 -0.597 -2.489 2.224
XIH H2 H H 0.000 -0.732 -3.241 0.673
XIH H1 H H 0.000 0.411 -1.967 0.919
XIH C3 C CR6 0.000 -2.867 -1.606 1.022
XIH O O O 0.000 -3.200 -2.653 1.551
XIH C5 C CR56 0.000 -3.836 -0.657 0.652
XIH N16 N NR5 0.000 -5.221 -0.596 0.742
XIH C17 C CH2 0.000 -6.105 -1.614 1.313
XIH H171 H H 0.000 -6.941 -1.127 1.820
XIH H172 H H 0.000 -5.547 -2.218 2.032
XIH C18 C CR6 0.000 -6.629 -2.499 0.212
XIH C23 C CR6 0.000 -6.222 -3.833 0.132
XIH C24 C CSP 0.000 -5.309 -4.365 1.098
XIH N25 N NS 0.000 -4.585 -4.786 1.865
XIH C22 C CR16 0.000 -6.717 -4.647 -0.889
XIH H22 H H 0.000 -6.410 -5.684 -0.953
XIH C21 C CR16 0.000 -7.597 -4.128 -1.816
XIH H21 H H 0.000 -7.979 -4.758 -2.609
XIH C19 C CR16 0.000 -7.509 -1.993 -0.722
XIH H19 H H 0.000 -7.822 -0.958 -0.663
XIH C20 C CR16 0.000 -7.992 -2.804 -1.733
XIH H20 H H 0.000 -8.683 -2.402 -2.464
XIH C8 C CR5 0.000 -5.596 0.591 0.198
XIH N9 N NT 0.000 -6.891 1.043 0.091
XIH C15 C CH2 0.000 -6.861 2.198 -0.814
XIH H151 H H 0.000 -6.477 1.885 -1.787
XIH H152 H H 0.000 -6.207 2.966 -0.396
XIH C13 C CH1 0.000 -8.274 2.762 -0.978
XIH H13 H H 0.000 -8.938 1.981 -1.374
XIH N14 N NH2 0.000 -8.243 3.899 -1.908
XIH H142 H H 0.000 -7.370 4.191 -2.332
XIH H141 H H 0.000 -9.095 4.400 -2.133
XIH C12 C CH2 0.000 -8.791 3.232 0.386
XIH H121 H H 0.000 -9.827 3.563 0.293
XIH H122 H H 0.000 -8.177 4.060 0.748
XIH C11 C CH2 0.000 -8.712 2.065 1.376
XIH H111 H H 0.000 -9.386 1.268 1.055
XIH H112 H H 0.000 -9.004 2.409 2.370
XIH C10 C CH2 0.000 -7.277 1.536 1.417
XIH H102 H H 0.000 -7.213 0.722 2.142
XIH H101 H H 0.000 -6.604 2.342 1.716
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
XIH O29 n/a C28 START
XIH C28 O29 N .
XIH N26 C28 C6 .
XIH C27 N26 H271 .
XIH H273 C27 . .
XIH H272 C27 . .
XIH H271 C27 . .
XIH C6 N26 N7 .
XIH N7 C6 . .
XIH N C28 C3 .
XIH C N H1 .
XIH H3 C . .
XIH H2 C . .
XIH H1 C . .
XIH C3 N C5 .
XIH O C3 . .
XIH C5 C3 N16 .
XIH N16 C5 C8 .
XIH C17 N16 C18 .
XIH H171 C17 . .
XIH H172 C17 . .
XIH C18 C17 C19 .
XIH C23 C18 C22 .
XIH C24 C23 N25 .
XIH N25 C24 . .
XIH C22 C23 C21 .
XIH H22 C22 . .
XIH C21 C22 H21 .
XIH H21 C21 . .
XIH C19 C18 C20 .
XIH H19 C19 . .
XIH C20 C19 H20 .
XIH H20 C20 . .
XIH C8 N16 N9 .
XIH N9 C8 C15 .
XIH C15 N9 C13 .
XIH H151 C15 . .
XIH H152 C15 . .
XIH C13 C15 C12 .
XIH H13 C13 . .
XIH N14 C13 H141 .
XIH H142 N14 . .
XIH H141 N14 . .
XIH C12 C13 C11 .
XIH H121 C12 . .
XIH H122 C12 . .
XIH C11 C12 C10 .
XIH H111 C11 . .
XIH H112 C11 . .
XIH C10 C11 H101 .
XIH H102 C10 . .
XIH H101 C10 . END
XIH C5 C6 . ADD
XIH C8 N7 . ADD
XIH C10 N9 . ADD
XIH C20 C21 . 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
XIH C5 C6 double 1.490 0.020
XIH C5 C3 single 1.490 0.020
XIH N16 C5 single 1.337 0.020
XIH N7 C6 single 1.350 0.020
XIH C6 N26 single 1.337 0.020
XIH C8 N7 double 1.350 0.020
XIH N9 C8 single 1.455 0.020
XIH C8 N16 single 1.337 0.020
XIH C10 N9 single 1.469 0.020
XIH C10 C11 single 1.524 0.020
XIH H101 C10 single 1.092 0.020
XIH H102 C10 single 1.092 0.020
XIH C13 C15 single 1.524 0.020
XIH C12 C13 single 1.524 0.020
XIH N14 C13 single 1.450 0.020
XIH H13 C13 single 1.099 0.020
XIH C15 N9 single 1.469 0.020
XIH H151 C15 single 1.092 0.020
XIH H152 C15 single 1.092 0.020
XIH C17 N16 single 1.462 0.020
XIH C18 C17 single 1.511 0.020
XIH H171 C17 single 1.092 0.020
XIH H172 C17 single 1.092 0.020
XIH C20 C21 double 1.390 0.020
XIH C20 C19 single 1.390 0.020
XIH H20 C20 single 1.083 0.020
XIH C21 C22 single 1.390 0.020
XIH H21 C21 single 1.083 0.020
XIH C22 C23 double 1.390 0.020
XIH H22 C22 single 1.083 0.020
XIH C24 C23 single 1.285 0.020
XIH N25 C24 triple 1.158 0.020
XIH N C28 single 1.410 0.020
XIH N26 C28 single 1.410 0.020
XIH C28 O29 double 1.250 0.020
XIH C N single 1.465 0.020
XIH H1 C single 1.059 0.020
XIH H2 C single 1.059 0.020
XIH H3 C single 1.059 0.020
XIH C3 N single 1.410 0.020
XIH O C3 double 1.250 0.020
XIH C11 C12 single 1.524 0.020
XIH H111 C11 single 1.092 0.020
XIH H112 C11 single 1.092 0.020
XIH H121 C12 single 1.092 0.020
XIH H122 C12 single 1.092 0.020
XIH H141 N14 single 1.010 0.020
XIH H142 N14 single 1.010 0.020
XIH C19 C18 double 1.390 0.020
XIH C23 C18 single 1.487 0.020
XIH H19 C19 single 1.083 0.020
XIH C27 N26 single 1.465 0.020
XIH H271 C27 single 1.059 0.020
XIH H272 C27 single 1.059 0.020
XIH H273 C27 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
XIH O29 C28 N26 120.000 3.000
XIH O29 C28 N 120.000 3.000
XIH N26 C28 N 120.000 3.000
XIH C28 N26 C27 120.000 3.000
XIH C28 N26 C6 120.000 3.000
XIH C27 N26 C6 120.000 3.000
XIH N26 C27 H273 109.470 3.000
XIH N26 C27 H272 109.470 3.000
XIH N26 C27 H271 109.470 3.000
XIH H273 C27 H272 109.470 3.000
XIH H273 C27 H271 109.470 3.000
XIH H272 C27 H271 109.470 3.000
XIH N26 C6 N7 120.000 3.000
XIH N26 C6 C5 120.000 3.000
XIH N7 C6 C5 108.000 3.000
XIH C6 N7 C8 108.000 3.000
XIH C28 N C 120.000 3.000
XIH C28 N C3 120.000 3.000
XIH C N C3 120.000 3.000
XIH N C H3 109.470 3.000
XIH N C H2 109.470 3.000
XIH N C H1 109.470 3.000
XIH H3 C H2 109.470 3.000
XIH H3 C H1 109.470 3.000
XIH H2 C H1 109.470 3.000
XIH N C3 O 120.000 3.000
XIH N C3 C5 120.000 3.000
XIH O C3 C5 120.000 3.000
XIH C3 C5 N16 120.000 3.000
XIH C3 C5 C6 120.000 3.000
XIH N16 C5 C6 108.000 3.000
XIH C5 N16 C17 126.000 3.000
XIH C5 N16 C8 108.000 3.000
XIH C17 N16 C8 126.000 3.000
XIH N16 C17 H171 109.500 3.000
XIH N16 C17 H172 109.500 3.000
XIH N16 C17 C18 109.500 3.000
XIH H171 C17 H172 107.900 3.000
XIH H171 C17 C18 109.470 3.000
XIH H172 C17 C18 109.470 3.000
XIH C17 C18 C23 120.000 3.000
XIH C17 C18 C19 120.000 3.000
XIH C23 C18 C19 120.000 3.000
XIH C18 C23 C24 120.000 3.000
XIH C18 C23 C22 120.000 3.000
XIH C24 C23 C22 120.000 3.000
XIH C23 C24 N25 180.000 3.000
XIH C23 C22 H22 120.000 3.000
XIH C23 C22 C21 120.000 3.000
XIH H22 C22 C21 120.000 3.000
XIH C22 C21 H21 120.000 3.000
XIH C22 C21 C20 120.000 3.000
XIH H21 C21 C20 120.000 3.000
XIH C18 C19 H19 120.000 3.000
XIH C18 C19 C20 120.000 3.000
XIH H19 C19 C20 120.000 3.000
XIH C19 C20 H20 120.000 3.000
XIH C19 C20 C21 120.000 3.000
XIH H20 C20 C21 120.000 3.000
XIH N16 C8 N9 108.000 3.000
XIH N16 C8 N7 108.000 3.000
XIH N9 C8 N7 108.000 3.000
XIH C8 N9 C15 109.500 3.000
XIH C8 N9 C10 109.500 3.000
XIH C15 N9 C10 109.470 3.000
XIH N9 C15 H151 109.470 3.000
XIH N9 C15 H152 109.470 3.000
XIH N9 C15 C13 109.500 3.000
XIH H151 C15 H152 107.900 3.000
XIH H151 C15 C13 109.470 3.000
XIH H152 C15 C13 109.470 3.000
XIH C15 C13 H13 108.340 3.000
XIH C15 C13 N14 109.470 3.000
XIH C15 C13 C12 109.470 3.000
XIH H13 C13 N14 109.470 3.000
XIH H13 C13 C12 108.340 3.000
XIH N14 C13 C12 109.470 3.000
XIH C13 N14 H142 120.000 3.000
XIH C13 N14 H141 120.000 3.000
XIH H142 N14 H141 120.000 3.000
XIH C13 C12 H121 109.470 3.000
XIH C13 C12 H122 109.470 3.000
XIH C13 C12 C11 111.000 3.000
XIH H121 C12 H122 107.900 3.000
XIH H121 C12 C11 109.470 3.000
XIH H122 C12 C11 109.470 3.000
XIH C12 C11 H111 109.470 3.000
XIH C12 C11 H112 109.470 3.000
XIH C12 C11 C10 111.000 3.000
XIH H111 C11 H112 107.900 3.000
XIH H111 C11 C10 109.470 3.000
XIH H112 C11 C10 109.470 3.000
XIH C11 C10 H102 109.470 3.000
XIH C11 C10 H101 109.470 3.000
XIH C11 C10 N9 109.470 3.000
XIH H102 C10 H101 107.900 3.000
XIH H102 C10 N9 109.470 3.000
XIH H101 C10 N9 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
XIH CONST_1 O29 C28 N26 C6 180.000 0.000 0
XIH var_1 C28 N26 C27 H271 0.037 20.000 1
XIH CONST_2 C28 N26 C6 N7 180.000 0.000 0
XIH CONST_3 N26 C6 N7 C8 180.000 0.000 0
XIH CONST_4 O29 C28 N C3 180.000 0.000 0
XIH var_2 C28 N C H1 0.047 20.000 1
XIH CONST_5 C28 N C3 C5 0.000 0.000 0
XIH CONST_6 N C3 C5 N16 180.000 0.000 0
XIH CONST_7 C3 C5 C6 N26 0.000 0.000 0
XIH CONST_8 C3 C5 N16 C8 180.000 0.000 0
XIH var_3 C5 N16 C17 C18 -95.636 20.000 1
XIH var_4 N16 C17 C18 C19 -68.316 20.000 2
XIH CONST_9 C17 C18 C23 C22 180.000 0.000 0
XIH var_5 C18 C23 C24 N25 -38.425 20.000 1
XIH CONST_10 C18 C23 C22 C21 0.000 0.000 0
XIH CONST_11 C23 C22 C21 C20 0.000 0.000 0
XIH CONST_12 C17 C18 C19 C20 180.000 0.000 0
XIH CONST_13 C18 C19 C20 C21 0.000 0.000 0
XIH CONST_14 C19 C20 C21 C22 0.000 0.000 0
XIH CONST_15 C5 N16 C8 N9 180.000 0.000 0
XIH CONST_16 N16 C8 N7 C6 0.000 0.000 0
XIH var_6 N16 C8 N9 C15 -167.486 20.000 1
XIH var_7 C8 N9 C15 C13 180.000 20.000 1
XIH var_8 N9 C15 C13 C12 60.000 20.000 3
XIH var_9 C15 C13 N14 H141 -179.745 20.000 1
XIH var_10 C15 C13 C12 C11 -60.000 20.000 3
XIH var_11 C13 C12 C11 C10 60.000 20.000 3
XIH var_12 C12 C11 C10 N9 -60.000 20.000 3
XIH var_13 C11 C10 N9 C8 180.000 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
XIH chir_01 C13 C15 C12 N14 negativ
XIH chir_02 N9 C8 C10 C15 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
XIH plan-1 C5 0.020
XIH plan-1 C6 0.020
XIH plan-1 C3 0.020
XIH plan-1 N16 0.020
XIH plan-1 C28 0.020
XIH plan-1 N 0.020
XIH plan-1 N26 0.020
XIH plan-1 N7 0.020
XIH plan-1 O29 0.020
XIH plan-1 C 0.020
XIH plan-1 O 0.020
XIH plan-1 C8 0.020
XIH plan-1 C17 0.020
XIH plan-1 C27 0.020
XIH plan-1 N9 0.020
XIH plan-2 C20 0.020
XIH plan-2 C21 0.020
XIH plan-2 C19 0.020
XIH plan-2 H20 0.020
XIH plan-2 C22 0.020
XIH plan-2 C18 0.020
XIH plan-2 C23 0.020
XIH plan-2 H21 0.020
XIH plan-2 H22 0.020
XIH plan-2 C17 0.020
XIH plan-2 H19 0.020
XIH plan-2 C24 0.020
XIH plan-3 N14 0.020
XIH plan-3 C13 0.020
XIH plan-3 H141 0.020
XIH plan-3 H142 0.020
# ------------------------------------------------------
|
