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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
207 207 '1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPU' non-polymer 36 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_207
#
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
207 N2 N NH2 0.000 0.000 0.000 0.000
207 H2N1 H H 0.000 0.084 -0.021 1.013
207 H2N2 H H 0.000 0.847 0.066 -0.558
207 C2 C CR6 0.000 -1.250 -0.060 -0.610
207 C3 C CR16 0.000 -1.334 -0.025 -1.992
207 H3 H H 0.000 -0.439 0.050 -2.597
207 C4 C CR56 0.000 -2.587 -0.086 -2.591
207 N9 N NR15 0.000 -3.051 -0.076 -3.884
207 H9 H H 0.000 -2.472 -0.013 -4.746
207 C8 C CR15 0.000 -4.412 -0.163 -3.829
207 H8 H H 0.000 -5.068 -0.178 -4.690
207 N7 N NRD5 0.000 -4.804 -0.225 -2.591
207 C5 C CR56 0.000 -3.725 -0.182 -1.768
207 C6 C CR6 0.000 -3.553 -0.213 -0.380
207 N1 N NRD6 0.000 -2.340 -0.157 0.143
207 O6 O O2 0.000 -4.633 -0.306 0.434
207 C9 C CH2 0.000 -4.142 -0.315 1.775
207 H9C1 H H 0.000 -3.589 0.607 1.966
207 H9C2 H H 0.000 -3.477 -1.171 1.912
207 C10 C CH1 0.000 -5.317 -0.419 2.748
207 H10 H H 0.000 -5.872 -1.348 2.555
207 C15 C CH2 0.000 -4.790 -0.429 4.185
207 H151 H H 0.000 -4.239 0.494 4.376
207 H152 H H 0.000 -4.126 -1.284 4.322
207 C14 C CH2 0.000 -5.966 -0.533 5.158
207 H141 H H 0.000 -5.589 -0.542 6.183
207 H142 H H 0.000 -6.517 -1.456 4.966
207 C13 C CH2 0.000 -6.895 0.666 4.966
207 H131 H H 0.000 -6.343 1.588 5.159
207 H132 H H 0.000 -7.733 0.592 5.662
207 C12 C CH2 0.000 -7.422 0.676 3.529
207 H121 H H 0.000 -8.087 1.531 3.392
207 H122 H H 0.000 -7.974 -0.247 3.338
207 C11 C CH2 0.000 -6.247 0.780 2.556
207 H112 H H 0.000 -5.697 1.703 2.748
207 H111 H H 0.000 -6.624 0.789 1.531
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
207 N2 n/a C2 START
207 H2N1 N2 . .
207 H2N2 N2 . .
207 C2 N2 C3 .
207 C3 C2 C4 .
207 H3 C3 . .
207 C4 C3 N9 .
207 N9 C4 C8 .
207 H9 N9 . .
207 C8 N9 N7 .
207 H8 C8 . .
207 N7 C8 C5 .
207 C5 N7 C6 .
207 C6 C5 O6 .
207 N1 C6 . .
207 O6 C6 C9 .
207 C9 O6 C10 .
207 H9C1 C9 . .
207 H9C2 C9 . .
207 C10 C9 C15 .
207 H10 C10 . .
207 C15 C10 C14 .
207 H151 C15 . .
207 H152 C15 . .
207 C14 C15 C13 .
207 H141 C14 . .
207 H142 C14 . .
207 C13 C14 C12 .
207 H131 C13 . .
207 H132 C13 . .
207 C12 C13 C11 .
207 H121 C12 . .
207 H122 C12 . .
207 C11 C12 H111 .
207 H112 C11 . .
207 H111 C11 . END
207 N1 C2 . ADD
207 C4 C5 . ADD
207 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
207 N1 C2 double 1.350 0.020
207 N1 C6 single 1.350 0.020
207 C3 C2 single 1.390 0.020
207 C2 N2 single 1.355 0.020
207 C4 C3 double 1.390 0.020
207 H3 C3 single 1.083 0.020
207 C4 C5 single 1.490 0.020
207 N9 C4 single 1.340 0.020
207 C6 C5 double 1.490 0.020
207 C5 N7 single 1.350 0.020
207 O6 C6 single 1.370 0.020
207 C9 O6 single 1.426 0.020
207 C10 C9 single 1.524 0.020
207 H9C1 C9 single 1.092 0.020
207 H9C2 C9 single 1.092 0.020
207 N7 C8 double 1.350 0.020
207 C8 N9 single 1.350 0.020
207 H8 C8 single 1.083 0.020
207 H9 N9 single 1.040 0.020
207 H2N1 N2 single 1.010 0.020
207 H2N2 N2 single 1.010 0.020
207 C10 C11 single 1.524 0.020
207 C15 C10 single 1.524 0.020
207 H10 C10 single 1.099 0.020
207 C11 C12 single 1.524 0.020
207 H111 C11 single 1.092 0.020
207 H112 C11 single 1.092 0.020
207 C12 C13 single 1.524 0.020
207 H121 C12 single 1.092 0.020
207 H122 C12 single 1.092 0.020
207 C13 C14 single 1.524 0.020
207 H131 C13 single 1.092 0.020
207 H132 C13 single 1.092 0.020
207 C14 C15 single 1.524 0.020
207 H141 C14 single 1.092 0.020
207 H142 C14 single 1.092 0.020
207 H151 C15 single 1.092 0.020
207 H152 C15 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
207 H2N1 N2 H2N2 120.000 3.000
207 H2N1 N2 C2 120.000 3.000
207 H2N2 N2 C2 120.000 3.000
207 N2 C2 C3 120.000 3.000
207 N2 C2 N1 120.000 3.000
207 C3 C2 N1 120.000 3.000
207 C2 C3 H3 120.000 3.000
207 C2 C3 C4 120.000 3.000
207 H3 C3 C4 120.000 3.000
207 C3 C4 N9 132.000 3.000
207 C3 C4 C5 120.000 3.000
207 N9 C4 C5 108.000 3.000
207 C4 N9 H9 126.000 3.000
207 C4 N9 C8 108.000 3.000
207 H9 N9 C8 126.000 3.000
207 N9 C8 H8 126.000 3.000
207 N9 C8 N7 108.000 3.000
207 H8 C8 N7 126.000 3.000
207 C8 N7 C5 108.000 3.000
207 N7 C5 C6 132.000 3.000
207 N7 C5 C4 108.000 3.000
207 C6 C5 C4 120.000 3.000
207 C5 C6 N1 120.000 3.000
207 C5 C6 O6 120.000 3.000
207 N1 C6 O6 120.000 3.000
207 C6 N1 C2 120.000 3.000
207 C6 O6 C9 120.000 3.000
207 O6 C9 H9C1 109.470 3.000
207 O6 C9 H9C2 109.470 3.000
207 O6 C9 C10 109.470 3.000
207 H9C1 C9 H9C2 107.900 3.000
207 H9C1 C9 C10 109.470 3.000
207 H9C2 C9 C10 109.470 3.000
207 C9 C10 H10 108.340 3.000
207 C9 C10 C15 109.470 3.000
207 C9 C10 C11 109.470 3.000
207 H10 C10 C15 108.340 3.000
207 H10 C10 C11 108.340 3.000
207 C15 C10 C11 109.470 3.000
207 C10 C15 H151 109.470 3.000
207 C10 C15 H152 109.470 3.000
207 C10 C15 C14 111.000 3.000
207 H151 C15 H152 107.900 3.000
207 H151 C15 C14 109.470 3.000
207 H152 C15 C14 109.470 3.000
207 C15 C14 H141 109.470 3.000
207 C15 C14 H142 109.470 3.000
207 C15 C14 C13 111.000 3.000
207 H141 C14 H142 107.900 3.000
207 H141 C14 C13 109.470 3.000
207 H142 C14 C13 109.470 3.000
207 C14 C13 H131 109.470 3.000
207 C14 C13 H132 109.470 3.000
207 C14 C13 C12 111.000 3.000
207 H131 C13 H132 107.900 3.000
207 H131 C13 C12 109.470 3.000
207 H132 C13 C12 109.470 3.000
207 C13 C12 H121 109.470 3.000
207 C13 C12 H122 109.470 3.000
207 C13 C12 C11 111.000 3.000
207 H121 C12 H122 107.900 3.000
207 H121 C12 C11 109.470 3.000
207 H122 C12 C11 109.470 3.000
207 C12 C11 H112 109.470 3.000
207 C12 C11 H111 109.470 3.000
207 C12 C11 C10 111.000 3.000
207 H112 C11 H111 107.900 3.000
207 H112 C11 C10 109.470 3.000
207 H111 C11 C10 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
207 CONST_1 H2N2 N2 C2 C3 -0.226 0.000 0
207 CONST_2 N2 C2 C3 C4 180.000 0.000 0
207 CONST_3 C2 C3 C4 N9 180.000 0.000 0
207 CONST_4 C3 C4 C5 N7 180.000 0.000 0
207 CONST_5 C3 C4 N9 C8 180.000 0.000 0
207 CONST_6 C4 N9 C8 N7 0.000 0.000 0
207 CONST_7 N9 C8 N7 C5 0.000 0.000 0
207 CONST_8 C8 N7 C5 C6 180.000 0.000 0
207 CONST_9 N7 C5 C6 O6 0.000 0.000 0
207 CONST_10 C5 C6 N1 C2 0.000 0.000 0
207 CONST_11 C6 N1 C2 N2 180.000 0.000 0
207 var_1 C5 C6 O6 C9 179.997 20.000 1
207 var_2 C6 O6 C9 C10 -179.998 20.000 1
207 var_3 O6 C9 C10 C15 -179.984 20.000 3
207 var_4 C9 C10 C11 C12 180.000 20.000 3
207 var_5 C9 C10 C15 C14 180.000 20.000 3
207 var_6 C10 C15 C14 C13 -60.000 20.000 3
207 var_7 C15 C14 C13 C12 60.000 20.000 3
207 var_8 C14 C13 C12 C11 -60.000 20.000 3
207 var_9 C13 C12 C11 C10 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
207 chir_01 C10 C9 C11 C15 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
207 plan-1 N1 0.020
207 plan-1 C2 0.020
207 plan-1 C6 0.020
207 plan-1 C3 0.020
207 plan-1 N2 0.020
207 plan-1 C4 0.020
207 plan-1 H3 0.020
207 plan-1 C5 0.020
207 plan-1 N9 0.020
207 plan-1 N7 0.020
207 plan-1 C8 0.020
207 plan-1 O6 0.020
207 plan-1 H8 0.020
207 plan-1 H9 0.020
207 plan-1 H2N1 0.020
207 plan-1 H2N2 0.020
207 plan-2 N2 0.020
207 plan-2 C2 0.020
207 plan-2 H2N1 0.020
207 plan-2 H2N2 0.020
# ------------------------------------------------------
|
