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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
GEP GEP 'N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-E' non-polymer 52 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GEP
#
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
GEP O24 O OC -0.500 0.000 0.000 0.000
GEP C22 C C 0.000 0.120 1.076 0.626
GEP O23 O OC -0.500 1.254 1.474 0.974
GEP C21 C CH2 0.000 -1.101 1.893 0.960
GEP H211 H H 0.000 -1.015 2.880 0.501
GEP H212 H H 0.000 -1.180 2.002 2.044
GEP C20 C CH2 0.000 -2.349 1.188 0.425
GEP H201 H H 0.000 -2.434 0.201 0.884
GEP H202 H H 0.000 -2.268 1.079 -0.659
GEP C19 C CH2 0.000 -3.589 2.018 0.765
GEP H191 H H 0.000 -3.502 3.005 0.306
GEP H192 H H 0.000 -3.667 2.127 1.849
GEP C17 C C 0.000 -4.818 1.324 0.238
GEP O18 O O 0.000 -4.713 0.268 -0.351
GEP N16 N NH1 0.000 -6.034 1.875 0.421
GEP HN6 H H 0.000 -6.116 2.791 0.837
GEP C13 C CR6 0.000 -7.184 1.176 0.035
GEP C12 C CR16 0.000 -7.220 -0.210 0.124
GEP H12 H H 0.000 -6.358 -0.752 0.493
GEP C11 C CR16 0.000 -8.357 -0.894 -0.259
GEP H11 H H 0.000 -8.386 -1.975 -0.190
GEP C14 C CR16 0.000 -8.291 1.868 -0.439
GEP H14 H H 0.000 -8.267 2.948 -0.506
GEP C15 C CR16 0.000 -9.423 1.176 -0.824
GEP H15 H H 0.000 -10.284 1.714 -1.201
GEP C10 C CR6 0.000 -9.457 -0.203 -0.730
GEP C9 C CH2 0.000 -10.695 -0.955 -1.147
GEP H91 H H 0.000 -10.413 -1.942 -1.519
GEP H92 H H 0.000 -11.207 -0.403 -1.937
GEP C8 C CH2 0.000 -11.628 -1.110 0.056
GEP H81 H H 0.000 -11.908 -0.122 0.428
GEP H82 H H 0.000 -11.113 -1.661 0.846
GEP N1 N NT 1.000 -12.833 -1.843 -0.350
GEP C7 C CH3 0.000 -13.523 -1.097 -1.412
GEP H73 H H 0.000 -12.878 -0.992 -2.245
GEP H72 H H 0.000 -14.394 -1.623 -1.704
GEP H71 H H 0.000 -13.793 -0.139 -1.052
GEP C6 C CH2 0.000 -13.729 -1.988 0.804
GEP H61 H H 0.000 -13.962 -1.000 1.208
GEP H62 H H 0.000 -13.235 -2.587 1.572
GEP C5 C CH2 0.000 -15.021 -2.680 0.368
GEP H51 H H 0.000 -15.515 -2.081 -0.400
GEP H52 H H 0.000 -15.686 -2.788 1.228
GEP C4 C CH2 0.000 -14.688 -4.063 -0.197
GEP H41 H H 0.000 -15.600 -4.540 -0.561
GEP H42 H H 0.000 -14.242 -4.681 0.585
GEP C3 C CH2 0.000 -13.696 -3.905 -1.353
GEP H31 H H 0.000 -14.161 -3.333 -2.159
GEP H32 H H 0.000 -13.410 -4.891 -1.727
GEP C2 C CH2 0.000 -12.452 -3.167 -0.854
GEP H22 H H 0.000 -11.743 -3.054 -1.677
GEP H21 H H 0.000 -11.987 -3.743 -0.051
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
GEP O24 n/a C22 START
GEP C22 O24 C21 .
GEP O23 C22 . .
GEP C21 C22 C20 .
GEP H211 C21 . .
GEP H212 C21 . .
GEP C20 C21 C19 .
GEP H201 C20 . .
GEP H202 C20 . .
GEP C19 C20 C17 .
GEP H191 C19 . .
GEP H192 C19 . .
GEP C17 C19 N16 .
GEP O18 C17 . .
GEP N16 C17 C13 .
GEP HN6 N16 . .
GEP C13 N16 C14 .
GEP C12 C13 C11 .
GEP H12 C12 . .
GEP C11 C12 H11 .
GEP H11 C11 . .
GEP C14 C13 C15 .
GEP H14 C14 . .
GEP C15 C14 C10 .
GEP H15 C15 . .
GEP C10 C15 C9 .
GEP C9 C10 C8 .
GEP H91 C9 . .
GEP H92 C9 . .
GEP C8 C9 N1 .
GEP H81 C8 . .
GEP H82 C8 . .
GEP N1 C8 C6 .
GEP C7 N1 H71 .
GEP H73 C7 . .
GEP H72 C7 . .
GEP H71 C7 . .
GEP C6 N1 C5 .
GEP H61 C6 . .
GEP H62 C6 . .
GEP C5 C6 C4 .
GEP H51 C5 . .
GEP H52 C5 . .
GEP C4 C5 C3 .
GEP H41 C4 . .
GEP H42 C4 . .
GEP C3 C4 C2 .
GEP H31 C3 . .
GEP H32 C3 . .
GEP C2 C3 H21 .
GEP H22 C2 . .
GEP H21 C2 . END
GEP N1 C2 . ADD
GEP C10 C11 . 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
GEP N1 C2 single 1.469 0.020
GEP C6 N1 single 1.469 0.020
GEP C7 N1 single 1.469 0.020
GEP N1 C8 single 1.469 0.020
GEP C2 C3 single 1.524 0.020
GEP H21 C2 single 1.092 0.020
GEP H22 C2 single 1.092 0.020
GEP C3 C4 single 1.524 0.020
GEP H31 C3 single 1.092 0.020
GEP H32 C3 single 1.092 0.020
GEP C4 C5 single 1.524 0.020
GEP H41 C4 single 1.092 0.020
GEP H42 C4 single 1.092 0.020
GEP C5 C6 single 1.524 0.020
GEP H51 C5 single 1.092 0.020
GEP H52 C5 single 1.092 0.020
GEP H61 C6 single 1.092 0.020
GEP H62 C6 single 1.092 0.020
GEP H71 C7 single 1.059 0.020
GEP H72 C7 single 1.059 0.020
GEP H73 C7 single 1.059 0.020
GEP C8 C9 single 1.524 0.020
GEP H81 C8 single 1.092 0.020
GEP H82 C8 single 1.092 0.020
GEP C9 C10 single 1.511 0.020
GEP H91 C9 single 1.092 0.020
GEP H92 C9 single 1.092 0.020
GEP C10 C11 double 1.390 0.020
GEP C10 C15 single 1.390 0.020
GEP C11 C12 single 1.390 0.020
GEP H11 C11 single 1.083 0.020
GEP C12 C13 double 1.390 0.020
GEP H12 C12 single 1.083 0.020
GEP C14 C13 single 1.390 0.020
GEP C13 N16 single 1.350 0.020
GEP C15 C14 double 1.390 0.020
GEP H14 C14 single 1.083 0.020
GEP H15 C15 single 1.083 0.020
GEP N16 C17 single 1.330 0.020
GEP HN6 N16 single 1.010 0.020
GEP O18 C17 double 1.220 0.020
GEP C17 C19 single 1.510 0.020
GEP C19 C20 single 1.524 0.020
GEP H191 C19 single 1.092 0.020
GEP H192 C19 single 1.092 0.020
GEP C20 C21 single 1.524 0.020
GEP H201 C20 single 1.092 0.020
GEP H202 C20 single 1.092 0.020
GEP C21 C22 single 1.510 0.020
GEP H211 C21 single 1.092 0.020
GEP H212 C21 single 1.092 0.020
GEP O23 C22 deloc 1.250 0.020
GEP C22 O24 deloc 1.250 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
GEP O24 C22 O23 123.000 3.000
GEP O24 C22 C21 118.500 3.000
GEP O23 C22 C21 118.500 3.000
GEP C22 C21 H211 109.470 3.000
GEP C22 C21 H212 109.470 3.000
GEP C22 C21 C20 109.470 3.000
GEP H211 C21 H212 107.900 3.000
GEP H211 C21 C20 109.470 3.000
GEP H212 C21 C20 109.470 3.000
GEP C21 C20 H201 109.470 3.000
GEP C21 C20 H202 109.470 3.000
GEP C21 C20 C19 111.000 3.000
GEP H201 C20 H202 107.900 3.000
GEP H201 C20 C19 109.470 3.000
GEP H202 C20 C19 109.470 3.000
GEP C20 C19 H191 109.470 3.000
GEP C20 C19 H192 109.470 3.000
GEP C20 C19 C17 109.470 3.000
GEP H191 C19 H192 107.900 3.000
GEP H191 C19 C17 109.470 3.000
GEP H192 C19 C17 109.470 3.000
GEP C19 C17 O18 120.500 3.000
GEP C19 C17 N16 116.500 3.000
GEP O18 C17 N16 123.000 3.000
GEP C17 N16 HN6 120.000 3.000
GEP C17 N16 C13 120.000 3.000
GEP HN6 N16 C13 120.000 3.000
GEP N16 C13 C12 120.000 3.000
GEP N16 C13 C14 120.000 3.000
GEP C12 C13 C14 120.000 3.000
GEP C13 C12 H12 120.000 3.000
GEP C13 C12 C11 120.000 3.000
GEP H12 C12 C11 120.000 3.000
GEP C12 C11 H11 120.000 3.000
GEP C12 C11 C10 120.000 3.000
GEP H11 C11 C10 120.000 3.000
GEP C13 C14 H14 120.000 3.000
GEP C13 C14 C15 120.000 3.000
GEP H14 C14 C15 120.000 3.000
GEP C14 C15 H15 120.000 3.000
GEP C14 C15 C10 120.000 3.000
GEP H15 C15 C10 120.000 3.000
GEP C15 C10 C9 120.000 3.000
GEP C15 C10 C11 120.000 3.000
GEP C9 C10 C11 120.000 3.000
GEP C10 C9 H91 109.470 3.000
GEP C10 C9 H92 109.470 3.000
GEP C10 C9 C8 109.470 3.000
GEP H91 C9 H92 107.900 3.000
GEP H91 C9 C8 109.470 3.000
GEP H92 C9 C8 109.470 3.000
GEP C9 C8 H81 109.470 3.000
GEP C9 C8 H82 109.470 3.000
GEP C9 C8 N1 109.470 3.000
GEP H81 C8 H82 107.900 3.000
GEP H81 C8 N1 109.470 3.000
GEP H82 C8 N1 109.470 3.000
GEP C8 N1 C7 109.470 3.000
GEP C8 N1 C6 109.470 3.000
GEP C8 N1 C2 109.470 3.000
GEP C7 N1 C6 109.470 3.000
GEP C7 N1 C2 109.470 3.000
GEP C6 N1 C2 109.470 3.000
GEP N1 C7 H73 109.470 3.000
GEP N1 C7 H72 109.470 3.000
GEP N1 C7 H71 109.470 3.000
GEP H73 C7 H72 109.470 3.000
GEP H73 C7 H71 109.470 3.000
GEP H72 C7 H71 109.470 3.000
GEP N1 C6 H61 109.470 3.000
GEP N1 C6 H62 109.470 3.000
GEP N1 C6 C5 109.470 3.000
GEP H61 C6 H62 107.900 3.000
GEP H61 C6 C5 109.470 3.000
GEP H62 C6 C5 109.470 3.000
GEP C6 C5 H51 109.470 3.000
GEP C6 C5 H52 109.470 3.000
GEP C6 C5 C4 111.000 3.000
GEP H51 C5 H52 107.900 3.000
GEP H51 C5 C4 109.470 3.000
GEP H52 C5 C4 109.470 3.000
GEP C5 C4 H41 109.470 3.000
GEP C5 C4 H42 109.470 3.000
GEP C5 C4 C3 111.000 3.000
GEP H41 C4 H42 107.900 3.000
GEP H41 C4 C3 109.470 3.000
GEP H42 C4 C3 109.470 3.000
GEP C4 C3 H31 109.470 3.000
GEP C4 C3 H32 109.470 3.000
GEP C4 C3 C2 111.000 3.000
GEP H31 C3 H32 107.900 3.000
GEP H31 C3 C2 109.470 3.000
GEP H32 C3 C2 109.470 3.000
GEP C3 C2 H22 109.470 3.000
GEP C3 C2 H21 109.470 3.000
GEP C3 C2 N1 109.470 3.000
GEP H22 C2 H21 107.900 3.000
GEP H22 C2 N1 109.470 3.000
GEP H21 C2 N1 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
GEP var_1 O24 C22 C21 C20 0.026 20.000 3
GEP var_2 C22 C21 C20 C19 179.989 20.000 3
GEP var_3 C21 C20 C19 C17 -179.979 20.000 3
GEP var_4 C20 C19 C17 N16 -179.968 20.000 3
GEP CONST_1 C19 C17 N16 C13 180.000 0.000 0
GEP var_5 C17 N16 C13 C14 -146.678 20.000 1
GEP CONST_2 N16 C13 C12 C11 180.000 0.000 0
GEP CONST_3 C13 C12 C11 C10 0.000 0.000 0
GEP CONST_4 N16 C13 C14 C15 180.000 0.000 0
GEP CONST_5 C13 C14 C15 C10 0.000 0.000 0
GEP CONST_6 C14 C15 C10 C9 180.000 0.000 0
GEP CONST_7 C15 C10 C11 C12 0.000 0.000 0
GEP var_6 C15 C10 C9 C8 -90.222 20.000 2
GEP var_7 C10 C9 C8 N1 -179.985 20.000 3
GEP var_8 C9 C8 N1 C6 -179.879 20.000 1
GEP var_9 C8 N1 C2 C3 180.000 20.000 1
GEP var_10 C8 N1 C7 H71 -59.836 20.000 1
GEP var_11 C8 N1 C6 C5 180.000 20.000 1
GEP var_12 N1 C6 C5 C4 60.000 20.000 3
GEP var_13 C6 C5 C4 C3 -60.000 20.000 3
GEP var_14 C5 C4 C3 C2 60.000 20.000 3
GEP var_15 C4 C3 C2 N1 -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
GEP chir_01 N1 C2 C6 C7 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
GEP plan-1 C10 0.020
GEP plan-1 C9 0.020
GEP plan-1 C11 0.020
GEP plan-1 C15 0.020
GEP plan-1 C12 0.020
GEP plan-1 C13 0.020
GEP plan-1 C14 0.020
GEP plan-1 H11 0.020
GEP plan-1 H12 0.020
GEP plan-1 N16 0.020
GEP plan-1 H14 0.020
GEP plan-1 H15 0.020
GEP plan-1 HN6 0.020
GEP plan-2 N16 0.020
GEP plan-2 C13 0.020
GEP plan-2 C17 0.020
GEP plan-2 HN6 0.020
GEP plan-3 C17 0.020
GEP plan-3 N16 0.020
GEP plan-3 O18 0.020
GEP plan-3 C19 0.020
GEP plan-3 HN6 0.020
GEP plan-4 C22 0.020
GEP plan-4 C21 0.020
GEP plan-4 O23 0.020
GEP plan-4 O24 0.020
# ------------------------------------------------------
|
