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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
20A 20A '1-ethyl-N-(phenylmethyl)-4-(tetrahyd' non-polymer 53 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_20A
#
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
20A O14 O O 0.000 0.000 0.000 0.000
20A C8 C C 0.000 -0.707 0.811 0.566
20A N5 N NH1 0.000 -0.193 1.587 1.543
20A HN5 H H 0.000 -0.781 2.260 2.014
20A C18 C CH2 0.000 1.215 1.453 1.920
20A H18 H H 0.000 1.845 1.665 1.053
20A H18A H H 0.000 1.403 0.434 2.264
20A C22 C CR6 0.000 1.534 2.427 3.025
20A C25 C CR16 0.000 1.384 2.047 4.346
20A H25 H H 0.000 1.033 1.050 4.586
20A C27 C CR16 0.000 1.681 2.938 5.360
20A H27 H H 0.000 1.570 2.638 6.394
20A C4 C CR16 0.000 2.118 4.213 5.053
20A H4 H H 0.000 2.347 4.912 5.847
20A C26 C CR16 0.000 2.263 4.594 3.732
20A H26 H H 0.000 2.606 5.593 3.492
20A C24 C CR16 0.000 1.971 3.702 2.719
20A H24 H H 0.000 2.084 4.001 1.684
20A C3 C CR6 0.000 -2.121 0.951 0.183
20A C1 C CR6 0.000 -2.694 0.076 -0.757
20A C2 C CR56 0.000 -4.053 0.256 -1.080
20A C6 C CR15 0.000 -4.947 -0.409 -1.951
20A H6 H H 0.000 -4.706 -1.260 -2.576
20A N12 N NRD5 0.000 -6.108 0.175 -1.873
20A N10 N NR5 0.000 -6.042 1.236 -0.963
20A C17 C CH2 0.000 -7.147 2.131 -0.607
20A H17 H H 0.000 -7.019 2.475 0.421
20A H17A H H 0.000 -8.093 1.593 -0.694
20A C21 C CH3 0.000 -7.153 3.334 -1.552
20A H21B H H 0.000 -6.236 3.858 -1.469
20A H21A H H 0.000 -7.277 3.002 -2.552
20A H21 H H 0.000 -7.952 3.984 -1.298
20A C13 C CR56 0.000 -4.772 1.297 -0.465
20A N11 N NRD6 0.000 -4.176 2.099 0.417
20A C7 C CR16 0.000 -2.914 1.959 0.745
20A H7 H H 0.000 -2.475 2.637 1.466
20A N4 N NH1 0.000 -1.952 -0.932 -1.338
20A HN4 H H 0.000 -1.453 -0.844 -2.212
20A C9 C CH1 0.000 -1.983 -2.149 -0.516
20A H9 H H 0.000 -2.021 -1.874 0.547
20A C16 C CH2 0.000 -3.220 -2.978 -0.875
20A H16 H H 0.000 -3.210 -3.207 -1.943
20A H16A H H 0.000 -4.123 -2.412 -0.634
20A C20 C CH2 0.000 -3.203 -4.281 -0.072
20A H20 H H 0.000 -4.061 -4.895 -0.356
20A H20A H H 0.000 -3.258 -4.052 0.994
20A O23 O O2 0.000 -1.995 -4.993 -0.346
20A C19 C CH2 0.000 -0.807 -4.285 0.015
20A H19 H H 0.000 0.065 -4.904 -0.206
20A H19A H H 0.000 -0.830 -4.057 1.082
20A C15 C CH2 0.000 -0.726 -2.983 -0.786
20A H15A H H 0.000 -0.662 -3.211 -1.852
20A H15 H H 0.000 0.158 -2.420 -0.482
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
20A O14 n/a C8 START
20A C8 O14 C3 .
20A N5 C8 C18 .
20A HN5 N5 . .
20A C18 N5 C22 .
20A H18 C18 . .
20A H18A C18 . .
20A C22 C18 C25 .
20A C25 C22 C27 .
20A H25 C25 . .
20A C27 C25 C4 .
20A H27 C27 . .
20A C4 C27 C26 .
20A H4 C4 . .
20A C26 C4 C24 .
20A H26 C26 . .
20A C24 C26 H24 .
20A H24 C24 . .
20A C3 C8 C1 .
20A C1 C3 N4 .
20A C2 C1 C13 .
20A C6 C2 N12 .
20A H6 C6 . .
20A N12 C6 N10 .
20A N10 N12 C17 .
20A C17 N10 C21 .
20A H17 C17 . .
20A H17A C17 . .
20A C21 C17 H21 .
20A H21B C21 . .
20A H21A C21 . .
20A H21 C21 . .
20A C13 C2 N11 .
20A N11 C13 C7 .
20A C7 N11 H7 .
20A H7 C7 . .
20A N4 C1 C9 .
20A HN4 N4 . .
20A C9 N4 C16 .
20A H9 C9 . .
20A C16 C9 C20 .
20A H16 C16 . .
20A H16A C16 . .
20A C20 C16 O23 .
20A H20 C20 . .
20A H20A C20 . .
20A O23 C20 C19 .
20A C19 O23 C15 .
20A H19 C19 . .
20A H19A C19 . .
20A C15 C19 H15 .
20A H15A C15 . .
20A H15 C15 . END
20A C22 C24 . ADD
20A C3 C7 . ADD
20A C13 N10 . ADD
20A C9 C15 . 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
20A C8 O14 double 1.220 0.020
20A C3 C8 single 1.500 0.020
20A N5 C8 single 1.330 0.020
20A C18 N5 single 1.450 0.020
20A HN5 N5 single 1.010 0.020
20A C22 C18 single 1.511 0.020
20A H18 C18 single 1.092 0.020
20A H18A C18 single 1.092 0.020
20A C22 C24 double 1.390 0.020
20A C25 C22 single 1.390 0.020
20A C24 C26 single 1.390 0.020
20A H24 C24 single 1.083 0.020
20A C26 C4 double 1.390 0.020
20A H26 C26 single 1.083 0.020
20A C4 C27 single 1.390 0.020
20A H4 C4 single 1.083 0.020
20A C27 C25 double 1.390 0.020
20A H27 C27 single 1.083 0.020
20A H25 C25 single 1.083 0.020
20A C1 C3 double 1.487 0.020
20A C3 C7 single 1.390 0.020
20A C7 N11 double 1.337 0.020
20A H7 C7 single 1.083 0.020
20A N11 C13 single 1.355 0.020
20A C13 N10 single 1.337 0.020
20A C13 C2 double 1.490 0.020
20A N10 N12 single 1.402 0.020
20A C17 N10 single 1.462 0.020
20A C21 C17 single 1.513 0.020
20A H17 C17 single 1.092 0.020
20A H17A C17 single 1.092 0.020
20A H21 C21 single 1.059 0.020
20A H21A C21 single 1.059 0.020
20A H21B C21 single 1.059 0.020
20A N12 C6 double 1.350 0.020
20A C6 C2 single 1.440 0.020
20A C2 C1 single 1.490 0.020
20A H6 C6 single 1.083 0.020
20A N4 C1 single 1.350 0.020
20A C9 N4 single 1.450 0.020
20A HN4 N4 single 1.010 0.020
20A C16 C9 single 1.524 0.020
20A C9 C15 single 1.524 0.020
20A H9 C9 single 1.099 0.020
20A C15 C19 single 1.524 0.020
20A H15 C15 single 1.092 0.020
20A H15A C15 single 1.092 0.020
20A C19 O23 single 1.426 0.020
20A H19 C19 single 1.092 0.020
20A H19A C19 single 1.092 0.020
20A O23 C20 single 1.426 0.020
20A C20 C16 single 1.524 0.020
20A H20 C20 single 1.092 0.020
20A H20A C20 single 1.092 0.020
20A H16 C16 single 1.092 0.020
20A H16A C16 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
20A O14 C8 N5 123.000 3.000
20A O14 C8 C3 120.500 3.000
20A N5 C8 C3 120.000 3.000
20A C8 N5 HN5 120.000 3.000
20A C8 N5 C18 121.500 3.000
20A HN5 N5 C18 118.500 3.000
20A N5 C18 H18 109.470 3.000
20A N5 C18 H18A 109.470 3.000
20A N5 C18 C22 109.500 3.000
20A H18 C18 H18A 107.900 3.000
20A H18 C18 C22 109.470 3.000
20A H18A C18 C22 109.470 3.000
20A C18 C22 C25 120.000 3.000
20A C18 C22 C24 120.000 3.000
20A C25 C22 C24 120.000 3.000
20A C22 C25 H25 120.000 3.000
20A C22 C25 C27 120.000 3.000
20A H25 C25 C27 120.000 3.000
20A C25 C27 H27 120.000 3.000
20A C25 C27 C4 120.000 3.000
20A H27 C27 C4 120.000 3.000
20A C27 C4 H4 120.000 3.000
20A C27 C4 C26 120.000 3.000
20A H4 C4 C26 120.000 3.000
20A C4 C26 H26 120.000 3.000
20A C4 C26 C24 120.000 3.000
20A H26 C26 C24 120.000 3.000
20A C26 C24 H24 120.000 3.000
20A C26 C24 C22 120.000 3.000
20A H24 C24 C22 120.000 3.000
20A C8 C3 C1 120.000 3.000
20A C8 C3 C7 120.000 3.000
20A C1 C3 C7 120.000 3.000
20A C3 C1 C2 120.000 3.000
20A C3 C1 N4 120.000 3.000
20A C2 C1 N4 120.000 3.000
20A C1 C2 C6 132.000 3.000
20A C1 C2 C13 120.000 3.000
20A C6 C2 C13 120.000 3.000
20A C2 C6 H6 108.000 3.000
20A C2 C6 N12 108.000 3.000
20A H6 C6 N12 126.000 3.000
20A C6 N12 N10 108.000 3.000
20A N12 N10 C17 108.000 3.000
20A N12 N10 C13 108.000 3.000
20A C17 N10 C13 126.000 3.000
20A N10 C17 H17 109.500 3.000
20A N10 C17 H17A 109.500 3.000
20A N10 C17 C21 109.500 3.000
20A H17 C17 H17A 107.900 3.000
20A H17 C17 C21 109.470 3.000
20A H17A C17 C21 109.470 3.000
20A C17 C21 H21B 109.470 3.000
20A C17 C21 H21A 109.470 3.000
20A C17 C21 H21 109.470 3.000
20A H21B C21 H21A 109.470 3.000
20A H21B C21 H21 109.470 3.000
20A H21A C21 H21 109.470 3.000
20A C2 C13 N11 120.000 3.000
20A C2 C13 N10 108.000 3.000
20A N11 C13 N10 132.000 3.000
20A C13 N11 C7 120.000 3.000
20A N11 C7 H7 120.000 3.000
20A N11 C7 C3 120.000 3.000
20A H7 C7 C3 120.000 3.000
20A C1 N4 HN4 120.000 3.000
20A C1 N4 C9 120.000 3.000
20A HN4 N4 C9 118.500 3.000
20A N4 C9 H9 108.550 3.000
20A N4 C9 C16 110.000 3.000
20A N4 C9 C15 110.000 3.000
20A H9 C9 C16 108.340 3.000
20A H9 C9 C15 108.340 3.000
20A C16 C9 C15 109.470 3.000
20A C9 C16 H16 109.470 3.000
20A C9 C16 H16A 109.470 3.000
20A C9 C16 C20 111.000 3.000
20A H16 C16 H16A 107.900 3.000
20A H16 C16 C20 109.470 3.000
20A H16A C16 C20 109.470 3.000
20A C16 C20 H20 109.470 3.000
20A C16 C20 H20A 109.470 3.000
20A C16 C20 O23 109.470 3.000
20A H20 C20 H20A 107.900 3.000
20A H20 C20 O23 109.470 3.000
20A H20A C20 O23 109.470 3.000
20A C20 O23 C19 111.800 3.000
20A O23 C19 H19 109.470 3.000
20A O23 C19 H19A 109.470 3.000
20A O23 C19 C15 109.470 3.000
20A H19 C19 H19A 107.900 3.000
20A H19 C19 C15 109.470 3.000
20A H19A C19 C15 109.470 3.000
20A C19 C15 H15A 109.470 3.000
20A C19 C15 H15 109.470 3.000
20A C19 C15 C9 111.000 3.000
20A H15A C15 H15 107.900 3.000
20A H15A C15 C9 109.470 3.000
20A H15 C15 C9 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
20A CONST_1 O14 C8 N5 C18 0.000 0.000 0
20A var_1 C8 N5 C18 C22 179.972 20.000 3
20A var_2 N5 C18 C22 C25 89.979 20.000 2
20A CONST_2 C18 C22 C24 C26 180.000 0.000 0
20A CONST_3 C18 C22 C25 C27 180.000 0.000 0
20A CONST_4 C22 C25 C27 C4 0.000 0.000 0
20A CONST_5 C25 C27 C4 C26 0.000 0.000 0
20A CONST_6 C27 C4 C26 C24 0.000 0.000 0
20A CONST_7 C4 C26 C24 C22 0.000 0.000 0
20A var_3 O14 C8 C3 C1 5.342 20.000 1
20A CONST_8 C8 C3 C7 N11 180.000 0.000 0
20A CONST_9 C8 C3 C1 N4 0.000 0.000 0
20A CONST_10 C3 C1 C2 C13 0.000 0.000 0
20A CONST_11 C1 C2 C6 N12 180.000 0.000 0
20A CONST_12 C2 C6 N12 N10 0.000 0.000 0
20A CONST_13 C6 N12 N10 C17 180.000 0.000 0
20A var_4 N12 N10 C17 C21 -89.927 20.000 1
20A var_5 N10 C17 C21 H21 179.973 20.000 3
20A CONST_14 C1 C2 C13 N11 0.000 0.000 0
20A CONST_15 C2 C13 N10 N12 0.000 0.000 0
20A CONST_16 C2 C13 N11 C7 0.000 0.000 0
20A CONST_17 C13 N11 C7 C3 0.000 0.000 0
20A var_6 C3 C1 N4 C9 87.485 20.000 1
20A var_7 C1 N4 C9 C16 86.073 20.000 3
20A var_8 N4 C9 C15 C19 180.000 20.000 3
20A var_9 N4 C9 C16 C20 180.000 20.000 3
20A var_10 C9 C16 C20 O23 -60.000 20.000 3
20A var_11 C16 C20 O23 C19 60.000 20.000 1
20A var_12 C20 O23 C19 C15 -60.000 20.000 1
20A var_13 O23 C19 C15 C9 60.000 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
20A chir_01 C9 N4 C15 C16 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
20A plan-1 C8 0.020
20A plan-1 O14 0.020
20A plan-1 N5 0.020
20A plan-1 C3 0.020
20A plan-1 HN5 0.020
20A plan-2 N5 0.020
20A plan-2 C8 0.020
20A plan-2 C18 0.020
20A plan-2 HN5 0.020
20A plan-3 C22 0.020
20A plan-3 C18 0.020
20A plan-3 C24 0.020
20A plan-3 C25 0.020
20A plan-3 C26 0.020
20A plan-3 C4 0.020
20A plan-3 C27 0.020
20A plan-3 H24 0.020
20A plan-3 H26 0.020
20A plan-3 H4 0.020
20A plan-3 H27 0.020
20A plan-3 H25 0.020
20A plan-4 C3 0.020
20A plan-4 C8 0.020
20A plan-4 C7 0.020
20A plan-4 C1 0.020
20A plan-4 N11 0.020
20A plan-4 H7 0.020
20A plan-4 C13 0.020
20A plan-4 N10 0.020
20A plan-4 C2 0.020
20A plan-4 N12 0.020
20A plan-4 C6 0.020
20A plan-4 C17 0.020
20A plan-4 H6 0.020
20A plan-4 N4 0.020
20A plan-4 HN4 0.020
20A plan-5 N4 0.020
20A plan-5 C1 0.020
20A plan-5 C9 0.020
20A plan-5 HN4 0.020
# ------------------------------------------------------
|
