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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
CRE CRE 'GERMACRENE A ' non-polymer 39 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CRE
#
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
CRE C15 C C2 0.000 0.000 0.000 0.000
CRE H151 H H 0.000 0.054 0.276 1.038
CRE H152 H H 0.000 0.344 0.677 -0.761
CRE C13 C C 0.000 -0.487 -1.168 -0.339
CRE C14 C CH3 0.000 -0.393 -1.638 -1.768
CRE H143 H H 0.000 0.243 -2.484 -1.822
CRE H142 H H 0.000 -1.357 -1.899 -2.120
CRE H141 H H 0.000 0.003 -0.861 -2.371
CRE C12 C CH1 0.000 -1.141 -2.042 0.699
CRE H12 H H 0.000 -0.572 -2.978 0.790
CRE C1 C CH2 0.000 -2.560 -2.364 0.255
CRE H12A H H 0.000 -2.867 -3.284 0.756
CRE H11 H H 0.000 -2.544 -2.528 -0.825
CRE C11 C CH2 0.000 -1.127 -1.316 2.046
CRE H111 H H 0.000 -0.098 -1.176 2.384
CRE H112 H H 0.000 -1.677 -1.897 2.789
CRE C10 C C1 0.000 -1.785 0.025 1.867
CRE H10 H H 0.000 -1.428 0.697 1.105
CRE C8 C C 0.000 -2.786 0.383 2.627
CRE C9 C CH3 0.000 -3.215 -0.466 3.792
CRE H93 H H 0.000 -4.084 -0.049 4.232
CRE H92 H H 0.000 -3.428 -1.448 3.455
CRE H91 H H 0.000 -2.438 -0.501 4.510
CRE C7 C CH2 0.000 -3.505 1.676 2.323
CRE H71 H H 0.000 -2.799 2.429 1.968
CRE H72 H H 0.000 -4.013 2.047 3.216
CRE C6 C CH2 0.000 -4.539 1.385 1.228
CRE H61 H H 0.000 -5.187 2.256 1.110
CRE H62 H H 0.000 -5.140 0.523 1.526
CRE C5 C C1 0.000 -3.850 1.091 -0.075
CRE H51 H H 0.000 -3.716 1.890 -0.784
CRE C3 C C 0.000 -3.406 -0.104 -0.377
CRE C4 C CH3 0.000 -2.758 -0.327 -1.721
CRE H43 H H 0.000 -3.233 0.278 -2.450
CRE H42 H H 0.000 -1.731 -0.070 -1.668
CRE H41 H H 0.000 -2.851 -1.346 -1.996
CRE C2 C CH2 0.000 -3.543 -1.252 0.586
CRE H22 H H 0.000 -4.563 -1.636 0.527
CRE H21 H H 0.000 -3.351 -0.884 1.596
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
CRE C15 n/a C13 START
CRE H151 C15 . .
CRE H152 C15 . .
CRE C13 C15 C12 .
CRE C14 C13 H141 .
CRE H143 C14 . .
CRE H142 C14 . .
CRE H141 C14 . .
CRE C12 C13 C11 .
CRE H12 C12 . .
CRE C1 C12 H11 .
CRE H12A C1 . .
CRE H11 C1 . .
CRE C11 C12 C10 .
CRE H111 C11 . .
CRE H112 C11 . .
CRE C10 C11 C8 .
CRE H10 C10 . .
CRE C8 C10 C7 .
CRE C9 C8 H91 .
CRE H93 C9 . .
CRE H92 C9 . .
CRE H91 C9 . .
CRE C7 C8 C6 .
CRE H71 C7 . .
CRE H72 C7 . .
CRE C6 C7 C5 .
CRE H61 C6 . .
CRE H62 C6 . .
CRE C5 C6 C3 .
CRE H51 C5 . .
CRE C3 C5 C2 .
CRE C4 C3 H41 .
CRE H43 C4 . .
CRE H42 C4 . .
CRE H41 C4 . .
CRE C2 C3 H21 .
CRE H22 C2 . .
CRE H21 C2 . END
CRE C1 C2 . 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
CRE C1 C2 single 1.524 0.020
CRE C1 C12 single 1.524 0.020
CRE H11 C1 single 1.092 0.020
CRE H12A C1 single 1.092 0.020
CRE C2 C3 single 1.510 0.020
CRE H21 C2 single 1.092 0.020
CRE H22 C2 single 1.092 0.020
CRE C4 C3 single 1.500 0.020
CRE C3 C5 double 1.340 0.020
CRE H41 C4 single 1.059 0.020
CRE H42 C4 single 1.059 0.020
CRE H43 C4 single 1.059 0.020
CRE C5 C6 single 1.510 0.020
CRE H51 C5 single 1.077 0.020
CRE C6 C7 single 1.524 0.020
CRE H61 C6 single 1.092 0.020
CRE H62 C6 single 1.092 0.020
CRE C7 C8 single 1.510 0.020
CRE H71 C7 single 1.092 0.020
CRE H72 C7 single 1.092 0.020
CRE C9 C8 single 1.500 0.020
CRE C8 C10 double 1.340 0.020
CRE H91 C9 single 1.059 0.020
CRE H92 C9 single 1.059 0.020
CRE H93 C9 single 1.059 0.020
CRE C10 C11 single 1.510 0.020
CRE H10 C10 single 1.077 0.020
CRE C11 C12 single 1.524 0.020
CRE H111 C11 single 1.092 0.020
CRE H112 C11 single 1.092 0.020
CRE C12 C13 single 1.500 0.020
CRE H12 C12 single 1.099 0.020
CRE C14 C13 single 1.500 0.020
CRE C13 C15 double 1.320 0.020
CRE H141 C14 single 1.059 0.020
CRE H142 C14 single 1.059 0.020
CRE H143 C14 single 1.059 0.020
CRE H151 C15 single 1.077 0.020
CRE H152 C15 single 1.077 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
CRE H151 C15 H152 120.000 3.000
CRE H151 C15 C13 120.000 3.000
CRE H152 C15 C13 120.000 3.000
CRE C15 C13 C14 120.000 3.000
CRE C15 C13 C12 120.000 3.000
CRE C14 C13 C12 120.000 3.000
CRE C13 C14 H143 109.470 3.000
CRE C13 C14 H142 109.470 3.000
CRE C13 C14 H141 109.470 3.000
CRE H143 C14 H142 109.470 3.000
CRE H143 C14 H141 109.470 3.000
CRE H142 C14 H141 109.470 3.000
CRE C13 C12 H12 108.810 3.000
CRE C13 C12 C1 109.470 3.000
CRE C13 C12 C11 109.470 3.000
CRE H12 C12 C1 108.340 3.000
CRE H12 C12 C11 108.340 3.000
CRE C1 C12 C11 109.470 3.000
CRE C12 C1 H12A 109.470 3.000
CRE C12 C1 H11 109.470 3.000
CRE C12 C1 C2 111.000 3.000
CRE H12A C1 H11 107.900 3.000
CRE H12A C1 C2 109.470 3.000
CRE H11 C1 C2 109.470 3.000
CRE C12 C11 H111 109.470 3.000
CRE C12 C11 H112 109.470 3.000
CRE C12 C11 C10 109.470 3.000
CRE H111 C11 H112 107.900 3.000
CRE H111 C11 C10 109.470 3.000
CRE H112 C11 C10 109.470 3.000
CRE C11 C10 H10 120.000 3.000
CRE C11 C10 C8 120.500 3.000
CRE H10 C10 C8 120.000 3.000
CRE C10 C8 C9 120.000 3.000
CRE C10 C8 C7 120.000 3.000
CRE C9 C8 C7 120.000 3.000
CRE C8 C9 H93 109.470 3.000
CRE C8 C9 H92 109.470 3.000
CRE C8 C9 H91 109.470 3.000
CRE H93 C9 H92 109.470 3.000
CRE H93 C9 H91 109.470 3.000
CRE H92 C9 H91 109.470 3.000
CRE C8 C7 H71 109.470 3.000
CRE C8 C7 H72 109.470 3.000
CRE C8 C7 C6 109.470 3.000
CRE H71 C7 H72 107.900 3.000
CRE H71 C7 C6 109.470 3.000
CRE H72 C7 C6 109.470 3.000
CRE C7 C6 H61 109.470 3.000
CRE C7 C6 H62 109.470 3.000
CRE C7 C6 C5 109.470 3.000
CRE H61 C6 H62 107.900 3.000
CRE H61 C6 C5 109.470 3.000
CRE H62 C6 C5 109.470 3.000
CRE C6 C5 H51 120.000 3.000
CRE C6 C5 C3 120.500 3.000
CRE H51 C5 C3 120.000 3.000
CRE C5 C3 C4 120.000 3.000
CRE C5 C3 C2 120.000 3.000
CRE C4 C3 C2 120.000 3.000
CRE C3 C4 H43 109.470 3.000
CRE C3 C4 H42 109.470 3.000
CRE C3 C4 H41 109.470 3.000
CRE H43 C4 H42 109.470 3.000
CRE H43 C4 H41 109.470 3.000
CRE H42 C4 H41 109.470 3.000
CRE C3 C2 H22 109.470 3.000
CRE C3 C2 H21 109.470 3.000
CRE C3 C2 C1 109.470 3.000
CRE H22 C2 H21 107.900 3.000
CRE H22 C2 C1 109.470 3.000
CRE H21 C2 C1 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
CRE CONST_1 H152 C15 C13 C12 -171.645 0.000 0
CRE var_1 C15 C13 C14 H141 -5.762 20.000 1
CRE var_2 C15 C13 C12 C11 1.189 20.000 3
CRE var_3 C13 C12 C1 C2 -82.145 20.000 3
CRE var_4 C12 C1 C2 C3 76.717 20.000 3
CRE var_5 C13 C12 C11 C10 55.201 20.000 3
CRE var_6 C12 C11 C10 C8 125.525 20.000 1
CRE CONST_2 C11 C10 C8 C7 -173.943 0.000 0
CRE var_7 C10 C8 C9 H91 64.436 20.000 1
CRE var_8 C10 C8 C7 C6 83.383 20.000 3
CRE var_9 C8 C7 C6 C5 -69.274 20.000 3
CRE var_10 C7 C6 C5 C3 84.503 20.000 1
CRE CONST_3 C6 C5 C3 C2 -1.111 0.000 0
CRE var_11 C5 C3 C4 H41 -154.677 20.000 1
CRE var_12 C5 C3 C2 C1 -159.988 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
CRE chir_01 C12 C1 C11 C13 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
CRE plan-1 C3 0.020
CRE plan-1 C2 0.020
CRE plan-1 C4 0.020
CRE plan-1 C5 0.020
CRE plan-1 C6 0.020
CRE plan-1 H51 0.020
CRE plan-2 C8 0.020
CRE plan-2 C7 0.020
CRE plan-2 C9 0.020
CRE plan-2 C10 0.020
CRE plan-2 C11 0.020
CRE plan-2 H10 0.020
CRE plan-3 C13 0.020
CRE plan-3 C12 0.020
CRE plan-3 C14 0.020
CRE plan-3 C15 0.020
CRE plan-3 H151 0.020
CRE plan-3 H152 0.020
# ------------------------------------------------------
|
