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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
ML8 ML8 '8-cyclopentyl-6-[3-(hydroxymethyl)ph' non-polymer 51 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ML8
#
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
ML8 O12 O O 0.000 0.000 0.000 0.000
ML8 C11 C CR6 0.000 -1.003 0.478 -0.499
ML8 C10 C CR6 0.000 -2.289 0.361 0.194
ML8 C9 C CR16 0.000 -3.410 0.901 -0.375
ML8 H9 H H 0.000 -4.369 0.824 0.122
ML8 C1 C CR66 0.000 -3.298 1.560 -1.621
ML8 C14 C CR6 0.000 -2.374 -0.335 1.499
ML8 C25 C CR16 0.000 -1.725 0.190 2.616
ML8 H25 H H 0.000 -1.153 1.106 2.530
ML8 C21 C CR16 0.000 -3.107 -1.516 1.617
ML8 H21 H H 0.000 -3.616 -1.927 0.754
ML8 C22 C CR6 0.000 -3.183 -2.158 2.835
ML8 C26 C CH2 0.000 -3.975 -3.434 2.964
ML8 H26 H H 0.000 -4.801 -3.424 2.249
ML8 H26A H H 0.000 -4.374 -3.514 3.977
ML8 O27 O OH1 0.000 -3.125 -4.552 2.696
ML8 HO27 H H 0.000 -3.633 -5.370 2.779
ML8 C23 C CR16 0.000 -2.537 -1.632 3.939
ML8 H23 H H 0.000 -2.599 -2.141 4.893
ML8 C24 C CR16 0.000 -1.813 -0.459 3.830
ML8 H24 H H 0.000 -1.313 -0.050 4.699
ML8 N7 N NR6 0.000 -0.925 1.111 -1.686
ML8 C8 C CH1 0.000 0.367 1.219 -2.366
ML8 H8 H H 0.000 0.254 1.706 -3.344
ML8 C18 C CH2 0.000 1.024 -0.176 -2.520
ML8 H18 H H 0.000 0.675 -0.697 -3.414
ML8 H18A H H 0.000 0.856 -0.806 -1.644
ML8 C17 C CH2 0.000 2.531 0.129 -2.655
ML8 H17A H H 0.000 2.826 0.172 -3.705
ML8 H17 H H 0.000 3.128 -0.628 -2.141
ML8 C15 C CH2 0.000 1.389 1.982 -1.488
ML8 H15 H H 0.000 1.285 1.734 -0.429
ML8 H15A H H 0.000 1.310 3.064 -1.616
ML8 C16 C CH2 0.000 2.762 1.500 -1.998
ML8 H16A H H 0.000 3.469 1.395 -1.172
ML8 H16 H H 0.000 3.168 2.195 -2.737
ML8 C2 C CR66 0.000 -2.044 1.654 -2.264
ML8 N3 N NRD6 0.000 -1.973 2.280 -3.434
ML8 C4 C CR6 0.000 -3.058 2.801 -3.985
ML8 N20 N NH1 0.000 -2.943 3.443 -5.202
ML8 H241 H H 0.000 -2.043 3.507 -5.656
ML8 C19 C CH3 0.000 -4.126 4.030 -5.835
ML8 H231 H H 0.000 -3.853 4.477 -6.757
ML8 H19A H H 0.000 -4.848 3.274 -6.012
ML8 H19 H H 0.000 -4.542 4.769 -5.197
ML8 N5 N NRD6 0.000 -4.254 2.727 -3.412
ML8 C6 C CR6 0.000 -4.419 2.124 -2.248
ML8 C13 C CH3 0.000 -5.781 2.045 -1.608
ML8 H13B H H 0.000 -6.525 2.027 -2.362
ML8 H13A H H 0.000 -5.847 1.163 -1.026
ML8 H13 H H 0.000 -5.928 2.890 -0.987
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
ML8 O12 n/a C11 START
ML8 C11 O12 N7 .
ML8 C10 C11 C14 .
ML8 C9 C10 C1 .
ML8 H9 C9 . .
ML8 C1 C9 . .
ML8 C14 C10 C21 .
ML8 C25 C14 H25 .
ML8 H25 C25 . .
ML8 C21 C14 C22 .
ML8 H21 C21 . .
ML8 C22 C21 C23 .
ML8 C26 C22 O27 .
ML8 H26 C26 . .
ML8 H26A C26 . .
ML8 O27 C26 HO27 .
ML8 HO27 O27 . .
ML8 C23 C22 C24 .
ML8 H23 C23 . .
ML8 C24 C23 H24 .
ML8 H24 C24 . .
ML8 N7 C11 C2 .
ML8 C8 N7 C15 .
ML8 H8 C8 . .
ML8 C18 C8 C17 .
ML8 H18 C18 . .
ML8 H18A C18 . .
ML8 C17 C18 H17 .
ML8 H17A C17 . .
ML8 H17 C17 . .
ML8 C15 C8 C16 .
ML8 H15 C15 . .
ML8 H15A C15 . .
ML8 C16 C15 H16 .
ML8 H16A C16 . .
ML8 H16 C16 . .
ML8 C2 N7 N3 .
ML8 N3 C2 C4 .
ML8 C4 N3 N5 .
ML8 N20 C4 C19 .
ML8 H241 N20 . .
ML8 C19 N20 H19 .
ML8 H231 C19 . .
ML8 H19A C19 . .
ML8 H19 C19 . .
ML8 N5 C4 C6 .
ML8 C6 N5 C13 .
ML8 C13 C6 H13 .
ML8 H13B C13 . .
ML8 H13A C13 . .
ML8 H13 C13 . END
ML8 C24 C25 . ADD
ML8 C1 C6 . ADD
ML8 C1 C2 . ADD
ML8 C16 C17 . 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
ML8 H24 C24 single 1.083 0.020
ML8 C24 C25 single 1.390 0.020
ML8 H25 C25 single 1.083 0.020
ML8 C24 C23 double 1.390 0.020
ML8 H23 C23 single 1.083 0.020
ML8 C22 C21 double 1.390 0.020
ML8 C21 C14 single 1.390 0.020
ML8 H21 C21 single 1.083 0.020
ML8 C25 C14 double 1.390 0.020
ML8 C1 C9 single 1.390 0.020
ML8 C1 C2 single 1.490 0.020
ML8 C23 C22 single 1.390 0.020
ML8 C1 C6 double 1.490 0.020
ML8 C2 N7 single 1.410 0.020
ML8 C4 N3 single 1.350 0.020
ML8 C9 C10 double 1.390 0.020
ML8 H9 C9 single 1.083 0.020
ML8 C14 C10 single 1.487 0.020
ML8 C10 C11 single 1.487 0.020
ML8 C11 O12 double 1.250 0.020
ML8 C16 C17 single 1.524 0.020
ML8 H16 C16 single 1.092 0.020
ML8 H16A C16 single 1.092 0.020
ML8 H17 C17 single 1.092 0.020
ML8 H17A C17 single 1.092 0.020
ML8 C16 C15 single 1.524 0.020
ML8 C15 C8 single 1.524 0.020
ML8 H15 C15 single 1.092 0.020
ML8 H15A C15 single 1.092 0.020
ML8 C17 C18 single 1.524 0.020
ML8 H18 C18 single 1.092 0.020
ML8 H18A C18 single 1.092 0.020
ML8 C18 C8 single 1.524 0.020
ML8 H8 C8 single 1.099 0.020
ML8 C13 C6 single 1.506 0.020
ML8 H13 C13 single 1.059 0.020
ML8 H13A C13 single 1.059 0.020
ML8 H13B C13 single 1.059 0.020
ML8 H19 C19 single 1.059 0.020
ML8 H19A C19 single 1.059 0.020
ML8 C26 C22 single 1.511 0.020
ML8 H26 C26 single 1.092 0.020
ML8 H26A C26 single 1.092 0.020
ML8 C6 N5 single 1.350 0.020
ML8 N5 C4 double 1.350 0.020
ML8 N3 C2 double 1.350 0.020
ML8 N7 C11 single 1.410 0.020
ML8 C8 N7 single 1.465 0.020
ML8 N20 C4 single 1.350 0.020
ML8 C19 N20 single 1.450 0.020
ML8 O27 C26 single 1.432 0.020
ML8 HO27 O27 single 0.967 0.020
ML8 H231 C19 single 1.059 0.020
ML8 H241 N20 single 1.010 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
ML8 O12 C11 C10 120.000 3.000
ML8 O12 C11 N7 120.000 3.000
ML8 C10 C11 N7 120.000 3.000
ML8 C11 C10 C9 120.000 3.000
ML8 C11 C10 C14 120.000 3.000
ML8 C9 C10 C14 120.000 3.000
ML8 C10 C9 H9 120.000 3.000
ML8 C10 C9 C1 120.000 3.000
ML8 H9 C9 C1 120.000 3.000
ML8 C9 C1 C6 120.000 3.000
ML8 C9 C1 C2 120.000 3.000
ML8 C6 C1 C2 120.000 3.000
ML8 C10 C14 C25 120.000 3.000
ML8 C10 C14 C21 120.000 3.000
ML8 C25 C14 C21 120.000 3.000
ML8 C14 C25 H25 120.000 3.000
ML8 C14 C25 C24 120.000 3.000
ML8 H25 C25 C24 120.000 3.000
ML8 C14 C21 H21 120.000 3.000
ML8 C14 C21 C22 120.000 3.000
ML8 H21 C21 C22 120.000 3.000
ML8 C21 C22 C26 120.000 3.000
ML8 C21 C22 C23 120.000 3.000
ML8 C26 C22 C23 120.000 3.000
ML8 C22 C26 H26 109.470 3.000
ML8 C22 C26 H26A 109.470 3.000
ML8 C22 C26 O27 109.500 3.000
ML8 H26 C26 H26A 107.900 3.000
ML8 H26 C26 O27 109.470 3.000
ML8 H26A C26 O27 109.470 3.000
ML8 C26 O27 HO27 109.470 3.000
ML8 C22 C23 H23 120.000 3.000
ML8 C22 C23 C24 120.000 3.000
ML8 H23 C23 C24 120.000 3.000
ML8 C23 C24 H24 120.000 3.000
ML8 C23 C24 C25 120.000 3.000
ML8 H24 C24 C25 120.000 3.000
ML8 C11 N7 C8 120.000 3.000
ML8 C11 N7 C2 120.000 3.000
ML8 C8 N7 C2 120.000 3.000
ML8 N7 C8 H8 109.470 3.000
ML8 N7 C8 C18 109.470 3.000
ML8 N7 C8 C15 109.470 3.000
ML8 H8 C8 C18 108.340 3.000
ML8 H8 C8 C15 108.340 3.000
ML8 C18 C8 C15 109.470 3.000
ML8 C8 C18 H18 109.470 3.000
ML8 C8 C18 H18A 109.470 3.000
ML8 C8 C18 C17 111.000 3.000
ML8 H18 C18 H18A 107.900 3.000
ML8 H18 C18 C17 109.470 3.000
ML8 H18A C18 C17 109.470 3.000
ML8 C18 C17 H17A 109.470 3.000
ML8 C18 C17 H17 109.470 3.000
ML8 C18 C17 C16 111.000 3.000
ML8 H17A C17 H17 107.900 3.000
ML8 H17A C17 C16 109.470 3.000
ML8 H17 C17 C16 109.470 3.000
ML8 C8 C15 H15 109.470 3.000
ML8 C8 C15 H15A 109.470 3.000
ML8 C8 C15 C16 111.000 3.000
ML8 H15 C15 H15A 107.900 3.000
ML8 H15 C15 C16 109.470 3.000
ML8 H15A C15 C16 109.470 3.000
ML8 C15 C16 H16A 109.470 3.000
ML8 C15 C16 H16 109.470 3.000
ML8 C15 C16 C17 111.000 3.000
ML8 H16A C16 H16 107.900 3.000
ML8 H16A C16 C17 109.470 3.000
ML8 H16 C16 C17 109.470 3.000
ML8 N7 C2 N3 120.000 3.000
ML8 N7 C2 C1 120.000 3.000
ML8 N3 C2 C1 120.000 3.000
ML8 C2 N3 C4 120.000 3.000
ML8 N3 C4 N20 120.000 3.000
ML8 N3 C4 N5 120.000 3.000
ML8 N20 C4 N5 120.000 3.000
ML8 C4 N20 H241 120.000 3.000
ML8 C4 N20 C19 120.000 3.000
ML8 H241 N20 C19 118.500 3.000
ML8 N20 C19 H231 109.470 3.000
ML8 N20 C19 H19A 109.470 3.000
ML8 N20 C19 H19 109.470 3.000
ML8 H231 C19 H19A 109.470 3.000
ML8 H231 C19 H19 109.470 3.000
ML8 H19A C19 H19 109.470 3.000
ML8 C4 N5 C6 120.000 3.000
ML8 N5 C6 C13 120.000 3.000
ML8 N5 C6 C1 120.000 3.000
ML8 C13 C6 C1 120.000 3.000
ML8 C6 C13 H13B 109.470 3.000
ML8 C6 C13 H13A 109.470 3.000
ML8 C6 C13 H13 109.470 3.000
ML8 H13B C13 H13A 109.470 3.000
ML8 H13B C13 H13 109.470 3.000
ML8 H13A C13 H13 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
ML8 CONST_1 O12 C11 C10 C14 0.000 0.000 0
ML8 CONST_2 C11 C10 C9 C1 0.000 0.000 0
ML8 CONST_3 C10 C9 C1 C6 180.000 0.000 0
ML8 CONST_4 C9 C1 C6 N5 180.000 0.000 0
ML8 CONST_5 C9 C1 C2 N7 0.000 0.000 0
ML8 CONST_6 C11 C10 C14 C21 180.000 0.000 0
ML8 CONST_7 C10 C14 C25 C24 180.000 0.000 0
ML8 CONST_8 C10 C14 C21 C22 180.000 0.000 0
ML8 CONST_9 C14 C21 C22 C23 0.000 0.000 0
ML8 var_1 C21 C22 C26 O27 89.951 20.000 2
ML8 var_2 C22 C26 O27 HO27 -179.998 20.000 1
ML8 CONST_10 C21 C22 C23 C24 0.000 0.000 0
ML8 CONST_11 C22 C23 C24 C25 0.000 0.000 0
ML8 CONST_12 C23 C24 C25 C14 0.000 0.000 0
ML8 CONST_13 O12 C11 N7 C2 180.000 0.000 0
ML8 var_3 C11 N7 C8 C15 -60.074 20.000 1
ML8 var_4 N7 C8 C18 C17 -150.000 20.000 3
ML8 var_5 C8 C18 C17 C16 30.000 20.000 3
ML8 var_6 N7 C8 C15 C16 150.000 20.000 3
ML8 var_7 C8 C15 C16 C17 -30.000 20.000 3
ML8 var_8 C15 C16 C17 C18 0.000 20.000 3
ML8 CONST_14 C11 N7 C2 N3 180.000 0.000 0
ML8 CONST_15 N7 C2 N3 C4 180.000 0.000 0
ML8 CONST_16 C2 N3 C4 N5 0.000 0.000 0
ML8 var_9 N3 C4 N20 C19 -179.949 20.000 1
ML8 var_10 C4 N20 C19 H19 60.053 20.000 1
ML8 CONST_17 N3 C4 N5 C6 0.000 0.000 0
ML8 CONST_18 C4 N5 C6 C13 180.000 0.000 0
ML8 var_11 N5 C6 C13 H13 -90.015 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
ML8 chir_01 C8 C15 C18 N7 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
ML8 plan-1 C24 0.020
ML8 plan-1 C25 0.020
ML8 plan-1 C23 0.020
ML8 plan-1 H24 0.020
ML8 plan-1 C21 0.020
ML8 plan-1 C14 0.020
ML8 plan-1 C22 0.020
ML8 plan-1 H25 0.020
ML8 plan-1 H23 0.020
ML8 plan-1 H21 0.020
ML8 plan-1 C10 0.020
ML8 plan-1 C26 0.020
ML8 plan-2 C1 0.020
ML8 plan-2 C6 0.020
ML8 plan-2 C2 0.020
ML8 plan-2 C9 0.020
ML8 plan-2 C10 0.020
ML8 plan-2 C11 0.020
ML8 plan-2 N7 0.020
ML8 plan-2 C13 0.020
ML8 plan-2 N5 0.020
ML8 plan-2 C4 0.020
ML8 plan-2 N3 0.020
ML8 plan-2 N20 0.020
ML8 plan-2 H9 0.020
ML8 plan-2 C14 0.020
ML8 plan-2 O12 0.020
ML8 plan-2 C8 0.020
ML8 plan-2 H241 0.020
ML8 plan-3 N20 0.020
ML8 plan-3 C4 0.020
ML8 plan-3 C19 0.020
ML8 plan-3 H241 0.020
# ------------------------------------------------------
|
