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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
MT5 MT5 'N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETR' non-polymer 52 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MT5
#
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
MT5 O22 O OH1 0.000 0.000 0.000 0.000
MT5 H22 H H 0.000 0.599 -0.453 -0.610
MT5 C21 C CH1 0.000 -1.343 -0.421 -0.251
MT5 H21 H H 0.000 -1.619 -0.186 -1.289
MT5 C13 C CH1 0.000 -2.293 0.295 0.713
MT5 H13 H H 0.000 -1.951 0.205 1.753
MT5 C12 C CH2 0.000 -2.470 1.765 0.308
MT5 H121 H H 0.000 -1.935 2.000 -0.615
MT5 H122 H H 0.000 -2.145 2.446 1.097
MT5 N11 N NH1 0.000 -3.916 1.917 0.091
MT5 H11 H H 0.000 -4.385 2.778 -0.152
MT5 C19 C CH1 0.000 -1.458 -1.933 -0.012
MT5 H19 H H 0.000 -1.236 -2.153 1.042
MT5 O20 O OH1 0.000 -0.518 -2.614 -0.846
MT5 H20 H H 0.000 -0.581 -3.566 -0.690
MT5 C17 C CH1 0.000 -2.871 -2.417 -0.343
MT5 H17 H H 0.000 -3.110 -2.161 -1.385
MT5 O18 O OH1 0.000 -2.941 -3.834 -0.174
MT5 H18 H H 0.000 -3.833 -4.140 -0.387
MT5 C15 C CH1 0.000 -3.883 -1.741 0.594
MT5 H15 H H 0.000 -4.906 -1.959 0.257
MT5 O16 O OH1 0.000 -3.700 -2.212 1.930
MT5 H16 H H 0.000 -3.865 -3.164 1.961
MT5 N14 N N 0.000 -3.636 -0.293 0.535
MT5 C10 C C 0.000 -4.525 0.704 0.270
MT5 N9 N NH1 1.000 -5.814 0.523 0.201
MT5 H9 H H 0.000 -6.203 -0.398 0.343
MT5 C8 C CH2 0.000 -6.698 1.656 -0.084
MT5 H81 H H 0.000 -6.438 2.085 -1.054
MT5 H82 H H 0.000 -6.578 2.415 0.693
MT5 C7 C CH2 0.000 -8.151 1.176 -0.109
MT5 H71 H H 0.000 -8.409 0.746 0.861
MT5 H72 H H 0.000 -8.269 0.416 -0.885
MT5 C6 C CH2 0.000 -9.074 2.359 -0.407
MT5 H61 H H 0.000 -8.813 2.788 -1.376
MT5 H62 H H 0.000 -8.954 3.117 0.370
MT5 C5 C CH2 0.000 -10.526 1.879 -0.433
MT5 H51 H H 0.000 -10.785 1.449 0.537
MT5 H52 H H 0.000 -10.644 1.120 -1.209
MT5 C4 C CH2 0.000 -11.450 3.063 -0.731
MT5 H41 H H 0.000 -11.190 3.492 -1.701
MT5 H42 H H 0.000 -11.330 3.822 0.045
MT5 C3 C CH2 0.000 -12.902 2.582 -0.756
MT5 H31 H H 0.000 -13.160 2.152 0.214
MT5 H32 H H 0.000 -13.020 1.822 -1.532
MT5 C2 C CH2 0.000 -13.825 3.765 -1.054
MT5 H23 H H 0.000 -13.565 4.194 -2.024
MT5 H24 H H 0.000 -13.705 4.524 -0.278
MT5 C1 C CH3 0.000 -15.278 3.286 -1.080
MT5 H3 H H 0.000 -15.397 2.548 -1.832
MT5 H2 H H 0.000 -15.533 2.870 -0.138
MT5 H1 H H 0.000 -15.920 4.104 -1.286
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
MT5 O22 n/a C21 START
MT5 H22 O22 . .
MT5 C21 O22 C19 .
MT5 H21 C21 . .
MT5 C13 C21 C12 .
MT5 H13 C13 . .
MT5 C12 C13 N11 .
MT5 H121 C12 . .
MT5 H122 C12 . .
MT5 N11 C12 H11 .
MT5 H11 N11 . .
MT5 C19 C21 C17 .
MT5 H19 C19 . .
MT5 O20 C19 H20 .
MT5 H20 O20 . .
MT5 C17 C19 C15 .
MT5 H17 C17 . .
MT5 O18 C17 H18 .
MT5 H18 O18 . .
MT5 C15 C17 N14 .
MT5 H15 C15 . .
MT5 O16 C15 H16 .
MT5 H16 O16 . .
MT5 N14 C15 C10 .
MT5 C10 N14 N9 .
MT5 N9 C10 C8 .
MT5 H9 N9 . .
MT5 C8 N9 C7 .
MT5 H81 C8 . .
MT5 H82 C8 . .
MT5 C7 C8 C6 .
MT5 H71 C7 . .
MT5 H72 C7 . .
MT5 C6 C7 C5 .
MT5 H61 C6 . .
MT5 H62 C6 . .
MT5 C5 C6 C4 .
MT5 H51 C5 . .
MT5 H52 C5 . .
MT5 C4 C5 C3 .
MT5 H41 C4 . .
MT5 H42 C4 . .
MT5 C3 C4 C2 .
MT5 H31 C3 . .
MT5 H32 C3 . .
MT5 C2 C3 C1 .
MT5 H23 C2 . .
MT5 H24 C2 . .
MT5 C1 C2 H1 .
MT5 H3 C1 . .
MT5 H2 C1 . .
MT5 H1 C1 . END
MT5 C10 N11 . ADD
MT5 C13 N14 . 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
MT5 H32 C3 single 1.092 0.020
MT5 H41 C4 single 1.092 0.020
MT5 H42 C4 single 1.092 0.020
MT5 H51 C5 single 1.092 0.020
MT5 H52 C5 single 1.092 0.020
MT5 H61 C6 single 1.092 0.020
MT5 H62 C6 single 1.092 0.020
MT5 H71 C7 single 1.092 0.020
MT5 H72 C7 single 1.092 0.020
MT5 H81 C8 single 1.092 0.020
MT5 H82 C8 single 1.092 0.020
MT5 H15 C15 single 1.099 0.020
MT5 H16 O16 single 0.967 0.020
MT5 C1 C2 single 1.513 0.020
MT5 C2 C3 single 1.524 0.020
MT5 C3 C4 single 1.524 0.020
MT5 C4 C5 single 1.524 0.020
MT5 C5 C6 single 1.524 0.020
MT5 C6 C7 single 1.524 0.020
MT5 C7 C8 single 1.524 0.020
MT5 C8 N9 single 1.450 0.020
MT5 N9 C10 double 1.330 0.020
MT5 C10 N11 single 1.330 0.020
MT5 N11 C12 single 1.450 0.020
MT5 C12 C13 single 1.524 0.020
MT5 C10 N14 single 1.330 0.020
MT5 C13 N14 single 1.455 0.020
MT5 N14 C15 single 1.455 0.020
MT5 O16 C15 single 1.432 0.020
MT5 C15 C17 single 1.524 0.020
MT5 O18 C17 single 1.432 0.020
MT5 C17 C19 single 1.524 0.020
MT5 O20 C19 single 1.432 0.020
MT5 C13 C21 single 1.524 0.020
MT5 C19 C21 single 1.524 0.020
MT5 C21 O22 single 1.432 0.020
MT5 H11 N11 single 1.010 0.020
MT5 H121 C12 single 1.092 0.020
MT5 H122 C12 single 1.092 0.020
MT5 H13 C13 single 1.099 0.020
MT5 H21 C21 single 1.099 0.020
MT5 H17 C17 single 1.099 0.020
MT5 H18 O18 single 0.967 0.020
MT5 H19 C19 single 1.099 0.020
MT5 H20 O20 single 0.967 0.020
MT5 H22 O22 single 0.967 0.020
MT5 H1 C1 single 1.059 0.020
MT5 H2 C1 single 1.059 0.020
MT5 H3 C1 single 1.059 0.020
MT5 H9 N9 single 1.010 0.020
MT5 H23 C2 single 1.092 0.020
MT5 H24 C2 single 1.092 0.020
MT5 H31 C3 single 1.092 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
MT5 H22 O22 C21 109.470 3.000
MT5 O22 C21 H21 109.470 3.000
MT5 O22 C21 C13 109.470 3.000
MT5 O22 C21 C19 109.470 3.000
MT5 H21 C21 C13 108.340 3.000
MT5 H21 C21 C19 108.340 3.000
MT5 C13 C21 C19 111.000 3.000
MT5 C21 C13 H13 108.340 3.000
MT5 C21 C13 C12 111.000 3.000
MT5 C21 C13 N14 105.000 3.000
MT5 H13 C13 C12 108.340 3.000
MT5 H13 C13 N14 109.470 3.000
MT5 C12 C13 N14 105.000 3.000
MT5 C13 C12 H121 109.470 3.000
MT5 C13 C12 H122 109.470 3.000
MT5 C13 C12 N11 110.000 3.000
MT5 H121 C12 H122 107.900 3.000
MT5 H121 C12 N11 109.470 3.000
MT5 H122 C12 N11 109.470 3.000
MT5 C12 N11 H11 118.500 3.000
MT5 C12 N11 C10 121.500 3.000
MT5 H11 N11 C10 120.000 3.000
MT5 C21 C19 H19 108.340 3.000
MT5 C21 C19 O20 109.470 3.000
MT5 C21 C19 C17 111.000 3.000
MT5 H19 C19 O20 109.470 3.000
MT5 H19 C19 C17 108.340 3.000
MT5 O20 C19 C17 109.470 3.000
MT5 C19 O20 H20 109.470 3.000
MT5 C19 C17 H17 108.340 3.000
MT5 C19 C17 O18 109.470 3.000
MT5 C19 C17 C15 111.000 3.000
MT5 H17 C17 O18 109.470 3.000
MT5 H17 C17 C15 108.340 3.000
MT5 O18 C17 C15 109.470 3.000
MT5 C17 O18 H18 109.470 3.000
MT5 C17 C15 H15 108.340 3.000
MT5 C17 C15 O16 109.470 3.000
MT5 C17 C15 N14 105.000 3.000
MT5 H15 C15 O16 109.470 3.000
MT5 H15 C15 N14 109.470 3.000
MT5 O16 C15 N14 109.500 3.000
MT5 C15 O16 H16 109.470 3.000
MT5 C15 N14 C10 121.000 3.000
MT5 C15 N14 C13 120.000 3.000
MT5 C10 N14 C13 121.000 3.000
MT5 N14 C10 N9 120.000 3.000
MT5 N14 C10 N11 120.000 3.000
MT5 N9 C10 N11 120.000 3.000
MT5 C10 N9 H9 120.000 3.000
MT5 C10 N9 C8 121.500 3.000
MT5 H9 N9 C8 118.500 3.000
MT5 N9 C8 H81 109.470 3.000
MT5 N9 C8 H82 109.470 3.000
MT5 N9 C8 C7 112.000 3.000
MT5 H81 C8 H82 107.900 3.000
MT5 H81 C8 C7 109.470 3.000
MT5 H82 C8 C7 109.470 3.000
MT5 C8 C7 H71 109.470 3.000
MT5 C8 C7 H72 109.470 3.000
MT5 C8 C7 C6 111.000 3.000
MT5 H71 C7 H72 107.900 3.000
MT5 H71 C7 C6 109.470 3.000
MT5 H72 C7 C6 109.470 3.000
MT5 C7 C6 H61 109.470 3.000
MT5 C7 C6 H62 109.470 3.000
MT5 C7 C6 C5 111.000 3.000
MT5 H61 C6 H62 107.900 3.000
MT5 H61 C6 C5 109.470 3.000
MT5 H62 C6 C5 109.470 3.000
MT5 C6 C5 H51 109.470 3.000
MT5 C6 C5 H52 109.470 3.000
MT5 C6 C5 C4 111.000 3.000
MT5 H51 C5 H52 107.900 3.000
MT5 H51 C5 C4 109.470 3.000
MT5 H52 C5 C4 109.470 3.000
MT5 C5 C4 H41 109.470 3.000
MT5 C5 C4 H42 109.470 3.000
MT5 C5 C4 C3 111.000 3.000
MT5 H41 C4 H42 107.900 3.000
MT5 H41 C4 C3 109.470 3.000
MT5 H42 C4 C3 109.470 3.000
MT5 C4 C3 H31 109.470 3.000
MT5 C4 C3 H32 109.470 3.000
MT5 C4 C3 C2 111.000 3.000
MT5 H31 C3 H32 107.900 3.000
MT5 H31 C3 C2 109.470 3.000
MT5 H32 C3 C2 109.470 3.000
MT5 C3 C2 H23 109.470 3.000
MT5 C3 C2 H24 109.470 3.000
MT5 C3 C2 C1 111.000 3.000
MT5 H23 C2 H24 107.900 3.000
MT5 H23 C2 C1 109.470 3.000
MT5 H24 C2 C1 109.470 3.000
MT5 C2 C1 H3 109.470 3.000
MT5 C2 C1 H2 109.470 3.000
MT5 C2 C1 H1 109.470 3.000
MT5 H3 C1 H2 109.470 3.000
MT5 H3 C1 H1 109.470 3.000
MT5 H2 C1 H1 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
MT5 var_1 H22 O22 C21 C19 61.290 20.000 1
MT5 var_2 O22 C21 C13 C12 60.000 20.000 3
MT5 var_3 C21 C13 N14 C15 60.000 20.000 3
MT5 var_4 C21 C13 C12 N11 120.000 20.000 3
MT5 var_5 C13 C12 N11 C10 0.000 20.000 3
MT5 var_6 O22 C21 C19 C17 180.000 20.000 3
MT5 var_7 C21 C19 O20 H20 179.311 20.000 1
MT5 var_8 C21 C19 C17 C15 -60.000 20.000 3
MT5 var_9 C19 C17 O18 H18 -179.800 20.000 1
MT5 var_10 C19 C17 C15 N14 60.000 20.000 3
MT5 var_11 C17 C15 O16 H16 -62.026 20.000 1
MT5 var_12 C17 C15 N14 C10 120.000 20.000 3
MT5 CONST_1 C15 N14 C10 N9 0.000 0.000 0
MT5 CONST_2 N14 C10 N11 C12 0.000 0.000 0
MT5 CONST_3 N14 C10 N9 C8 180.000 0.000 0
MT5 var_13 C10 N9 C8 C7 -179.967 20.000 3
MT5 var_14 N9 C8 C7 C6 -179.976 20.000 3
MT5 var_15 C8 C7 C6 C5 179.966 20.000 3
MT5 var_16 C7 C6 C5 C4 179.997 20.000 3
MT5 var_17 C6 C5 C4 C3 -179.969 20.000 3
MT5 var_18 C5 C4 C3 C2 180.000 20.000 3
MT5 var_19 C4 C3 C2 C1 -179.992 20.000 3
MT5 var_20 C3 C2 C1 H1 -179.966 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
MT5 chir_01 C13 C12 N14 C21 negativ
MT5 chir_02 C15 N14 O16 C17 positiv
MT5 chir_03 C17 C15 O18 C19 positiv
MT5 chir_04 C19 C17 O20 C21 negativ
MT5 chir_05 C21 C13 C19 O22 positiv
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
MT5 plan-1 N9 0.020
MT5 plan-1 C8 0.020
MT5 plan-1 C10 0.020
MT5 plan-1 H9 0.020
MT5 plan-1 N11 0.020
MT5 plan-1 N14 0.020
MT5 plan-1 H11 0.020
MT5 plan-2 N11 0.020
MT5 plan-2 C10 0.020
MT5 plan-2 C12 0.020
MT5 plan-2 H11 0.020
MT5 plan-3 N14 0.020
MT5 plan-3 C10 0.020
MT5 plan-3 C13 0.020
MT5 plan-3 C15 0.020
# ------------------------------------------------------
|
