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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
MGM MGM '2-[METHYL-(5-GERANYL-4-METHYL-PENT-3' non-polymer 63 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGM
#
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
MGM O3B O OP -0.666 0.000 0.000 0.000
MGM PB P P 0.000 0.704 0.178 -1.327
MGM O1B O OP -0.666 1.815 -0.842 -1.449
MGM O2B O OP -0.666 1.289 1.571 -1.404
MGM O3A O O2 0.000 -0.349 -0.030 -2.526
MGM PA P P 0.000 -1.498 1.082 -2.335
MGM O1A O OP -0.500 -0.891 2.434 -2.396
MGM O2A O OP -0.500 -2.154 0.893 -1.019
MGM O1 O O2 0.000 -2.591 0.931 -3.505
MGM C1 C CH2 0.000 -3.578 1.940 -3.283
MGM HC11 H H 0.000 -3.105 2.924 -3.317
MGM HC12 H H 0.000 -4.035 1.791 -2.302
MGM C2 C CH2 0.000 -4.652 1.851 -4.367
MGM HC21 H H 0.000 -4.183 1.932 -5.350
MGM HC22 H H 0.000 -5.367 2.666 -4.238
MGM N3 N NT 0.000 -5.351 0.563 -4.261
MGM C4 C CH3 0.000 -6.123 0.399 -5.499
MGM HC43 H H 0.000 -6.885 1.133 -5.540
MGM HC42 H H 0.000 -5.481 0.510 -6.334
MGM HC41 H H 0.000 -6.561 -0.565 -5.516
MGM C5 C CH2 0.000 -6.325 0.701 -3.171
MGM HC51 H H 0.000 -7.025 1.505 -3.409
MGM HC52 H H 0.000 -5.802 0.939 -2.243
MGM C6 C CH2 0.000 -7.093 -0.611 -3.004
MGM HC61 H H 0.000 -6.392 -1.415 -2.768
MGM HC62 H H 0.000 -7.615 -0.848 -3.934
MGM C7 C C1 0.000 -8.093 -0.469 -1.886
MGM HC7 H H 0.000 -8.903 0.235 -1.973
MGM C8 C C 0.000 -7.976 -1.203 -0.806
MGM C10 C CH3 0.000 -6.741 -2.040 -0.595
MGM H103 H H 0.000 -6.317 -1.815 0.350
MGM H102 H H 0.000 -6.998 -3.067 -0.630
MGM H101 H H 0.000 -6.034 -1.828 -1.356
MGM C9 C CH2 0.000 -9.077 -1.209 0.222
MGM HC91 H H 0.000 -9.584 -0.242 0.217
MGM HC92 H H 0.000 -8.649 -1.389 1.211
MGM C11 C CH2 0.000 -10.080 -2.315 -0.110
MGM H111 H H 0.000 -9.571 -3.281 -0.105
MGM H112 H H 0.000 -10.506 -2.135 -1.099
MGM C12 C C1 0.000 -11.181 -2.321 0.918
MGM H12 H H 0.000 -10.937 -2.343 1.967
MGM C13 C C 0.000 -12.433 -2.299 0.539
MGM C14 C CH3 0.000 -12.780 -2.437 -0.922
MGM H143 H H 0.000 -13.473 -3.228 -1.049
MGM H142 H H 0.000 -13.209 -1.533 -1.271
MGM H141 H H 0.000 -11.901 -2.646 -1.476
MGM C15 C CH2 0.000 -13.529 -2.136 1.560
MGM H151 H H 0.000 -13.208 -2.570 2.509
MGM H152 H H 0.000 -14.429 -2.647 1.212
MGM C16 C CH2 0.000 -13.828 -0.648 1.754
MGM H161 H H 0.000 -14.146 -0.215 0.803
MGM H162 H H 0.000 -12.926 -0.139 2.101
MGM C17 C C1 0.000 -14.924 -0.485 2.775
MGM H17 H H 0.000 -15.834 -1.054 2.685
MGM C18 C C 0.000 -14.769 0.350 3.773
MGM C19 C CH3 0.000 -13.587 1.284 3.799
MGM H193 H H 0.000 -13.927 2.284 3.888
MGM H192 H H 0.000 -12.966 1.049 4.624
MGM H191 H H 0.000 -13.033 1.180 2.901
MGM C20 C CH3 0.000 -15.774 0.376 4.896
MGM H203 H H 0.000 -16.731 0.615 4.510
MGM H202 H H 0.000 -15.811 -0.575 5.362
MGM H201 H H 0.000 -15.490 1.106 5.609
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
MGM O3B n/a PB START
MGM PB O3B O3A .
MGM O1B PB . .
MGM O2B PB . .
MGM O3A PB PA .
MGM PA O3A O1 .
MGM O1A PA . .
MGM O2A PA . .
MGM O1 PA C1 .
MGM C1 O1 C2 .
MGM HC11 C1 . .
MGM HC12 C1 . .
MGM C2 C1 N3 .
MGM HC21 C2 . .
MGM HC22 C2 . .
MGM N3 C2 C5 .
MGM C4 N3 HC41 .
MGM HC43 C4 . .
MGM HC42 C4 . .
MGM HC41 C4 . .
MGM C5 N3 C6 .
MGM HC51 C5 . .
MGM HC52 C5 . .
MGM C6 C5 C7 .
MGM HC61 C6 . .
MGM HC62 C6 . .
MGM C7 C6 C8 .
MGM HC7 C7 . .
MGM C8 C7 C9 .
MGM C10 C8 H101 .
MGM H103 C10 . .
MGM H102 C10 . .
MGM H101 C10 . .
MGM C9 C8 C11 .
MGM HC91 C9 . .
MGM HC92 C9 . .
MGM C11 C9 C12 .
MGM H111 C11 . .
MGM H112 C11 . .
MGM C12 C11 C13 .
MGM H12 C12 . .
MGM C13 C12 C15 .
MGM C14 C13 H141 .
MGM H143 C14 . .
MGM H142 C14 . .
MGM H141 C14 . .
MGM C15 C13 C16 .
MGM H151 C15 . .
MGM H152 C15 . .
MGM C16 C15 C17 .
MGM H161 C16 . .
MGM H162 C16 . .
MGM C17 C16 C18 .
MGM H17 C17 . .
MGM C18 C17 C20 .
MGM C19 C18 H191 .
MGM H193 C19 . .
MGM H192 C19 . .
MGM H191 C19 . .
MGM C20 C18 H201 .
MGM H203 C20 . .
MGM H202 C20 . .
MGM H201 C20 . END
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
MGM C20 C18 single 1.500 0.020
MGM H201 C20 single 1.059 0.020
MGM H202 C20 single 1.059 0.020
MGM H203 C20 single 1.059 0.020
MGM C19 C18 single 1.500 0.020
MGM H191 C19 single 1.059 0.020
MGM H192 C19 single 1.059 0.020
MGM H193 C19 single 1.059 0.020
MGM C18 C17 double 1.340 0.020
MGM C17 C16 single 1.510 0.020
MGM H17 C17 single 1.077 0.020
MGM C16 C15 single 1.524 0.020
MGM H161 C16 single 1.092 0.020
MGM H162 C16 single 1.092 0.020
MGM C14 C13 single 1.500 0.020
MGM H141 C14 single 1.059 0.020
MGM H142 C14 single 1.059 0.020
MGM H143 C14 single 1.059 0.020
MGM C15 C13 single 1.510 0.020
MGM C13 C12 double 1.340 0.020
MGM H151 C15 single 1.092 0.020
MGM H152 C15 single 1.092 0.020
MGM C12 C11 single 1.510 0.020
MGM H12 C12 single 1.077 0.020
MGM C11 C9 single 1.524 0.020
MGM H111 C11 single 1.092 0.020
MGM H112 C11 single 1.092 0.020
MGM C9 C8 single 1.510 0.020
MGM HC91 C9 single 1.092 0.020
MGM HC92 C9 single 1.092 0.020
MGM C10 C8 single 1.500 0.020
MGM C8 C7 double 1.340 0.020
MGM H101 C10 single 1.059 0.020
MGM H102 C10 single 1.059 0.020
MGM H103 C10 single 1.059 0.020
MGM C7 C6 single 1.510 0.020
MGM HC7 C7 single 1.077 0.020
MGM C6 C5 single 1.524 0.020
MGM HC61 C6 single 1.092 0.020
MGM HC62 C6 single 1.092 0.020
MGM C5 N3 single 1.469 0.020
MGM HC51 C5 single 1.092 0.020
MGM HC52 C5 single 1.092 0.020
MGM C4 N3 single 1.469 0.020
MGM N3 C2 single 1.469 0.020
MGM HC41 C4 single 1.059 0.020
MGM HC42 C4 single 1.059 0.020
MGM HC43 C4 single 1.059 0.020
MGM C2 C1 single 1.524 0.020
MGM HC21 C2 single 1.092 0.020
MGM HC22 C2 single 1.092 0.020
MGM C1 O1 single 1.426 0.020
MGM HC11 C1 single 1.092 0.020
MGM HC12 C1 single 1.092 0.020
MGM O1 PA single 1.610 0.020
MGM O1A PA deloc 1.510 0.020
MGM PA O3A single 1.610 0.020
MGM O2A PA deloc 1.510 0.020
MGM O3A PB single 1.610 0.020
MGM O1B PB deloc 1.510 0.020
MGM O2B PB deloc 1.510 0.020
MGM PB O3B deloc 1.510 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
MGM O3B PB O1B 119.900 3.000
MGM O3B PB O2B 119.900 3.000
MGM O3B PB O3A 108.200 3.000
MGM O1B PB O2B 119.900 3.000
MGM O1B PB O3A 108.200 3.000
MGM O2B PB O3A 108.200 3.000
MGM PB O3A PA 120.500 3.000
MGM O3A PA O1A 108.200 3.000
MGM O3A PA O2A 108.200 3.000
MGM O3A PA O1 102.600 3.000
MGM O1A PA O2A 119.900 3.000
MGM O1A PA O1 108.200 3.000
MGM O2A PA O1 108.200 3.000
MGM PA O1 C1 120.500 3.000
MGM O1 C1 HC11 109.470 3.000
MGM O1 C1 HC12 109.470 3.000
MGM O1 C1 C2 109.470 3.000
MGM HC11 C1 HC12 107.900 3.000
MGM HC11 C1 C2 109.470 3.000
MGM HC12 C1 C2 109.470 3.000
MGM C1 C2 HC21 109.470 3.000
MGM C1 C2 HC22 109.470 3.000
MGM C1 C2 N3 109.470 3.000
MGM HC21 C2 HC22 107.900 3.000
MGM HC21 C2 N3 109.470 3.000
MGM HC22 C2 N3 109.470 3.000
MGM C2 N3 C4 109.470 3.000
MGM C2 N3 C5 109.470 3.000
MGM C4 N3 C5 109.470 3.000
MGM N3 C4 HC43 109.470 3.000
MGM N3 C4 HC42 109.470 3.000
MGM N3 C4 HC41 109.470 3.000
MGM HC43 C4 HC42 109.470 3.000
MGM HC43 C4 HC41 109.470 3.000
MGM HC42 C4 HC41 109.470 3.000
MGM N3 C5 HC51 109.470 3.000
MGM N3 C5 HC52 109.470 3.000
MGM N3 C5 C6 109.470 3.000
MGM HC51 C5 HC52 107.900 3.000
MGM HC51 C5 C6 109.470 3.000
MGM HC52 C5 C6 109.470 3.000
MGM C5 C6 HC61 109.470 3.000
MGM C5 C6 HC62 109.470 3.000
MGM C5 C6 C7 109.470 3.000
MGM HC61 C6 HC62 107.900 3.000
MGM HC61 C6 C7 109.470 3.000
MGM HC62 C6 C7 109.470 3.000
MGM C6 C7 HC7 120.000 3.000
MGM C6 C7 C8 120.500 3.000
MGM HC7 C7 C8 120.000 3.000
MGM C7 C8 C10 120.000 3.000
MGM C7 C8 C9 120.000 3.000
MGM C10 C8 C9 120.000 3.000
MGM C8 C10 H103 109.470 3.000
MGM C8 C10 H102 109.470 3.000
MGM C8 C10 H101 109.470 3.000
MGM H103 C10 H102 109.470 3.000
MGM H103 C10 H101 109.470 3.000
MGM H102 C10 H101 109.470 3.000
MGM C8 C9 HC91 109.470 3.000
MGM C8 C9 HC92 109.470 3.000
MGM C8 C9 C11 109.470 3.000
MGM HC91 C9 HC92 107.900 3.000
MGM HC91 C9 C11 109.470 3.000
MGM HC92 C9 C11 109.470 3.000
MGM C9 C11 H111 109.470 3.000
MGM C9 C11 H112 109.470 3.000
MGM C9 C11 C12 109.470 3.000
MGM H111 C11 H112 107.900 3.000
MGM H111 C11 C12 109.470 3.000
MGM H112 C11 C12 109.470 3.000
MGM C11 C12 H12 120.000 3.000
MGM C11 C12 C13 120.500 3.000
MGM H12 C12 C13 120.000 3.000
MGM C12 C13 C14 120.000 3.000
MGM C12 C13 C15 120.000 3.000
MGM C14 C13 C15 120.000 3.000
MGM C13 C14 H143 109.470 3.000
MGM C13 C14 H142 109.470 3.000
MGM C13 C14 H141 109.470 3.000
MGM H143 C14 H142 109.470 3.000
MGM H143 C14 H141 109.470 3.000
MGM H142 C14 H141 109.470 3.000
MGM C13 C15 H151 109.470 3.000
MGM C13 C15 H152 109.470 3.000
MGM C13 C15 C16 109.470 3.000
MGM H151 C15 H152 107.900 3.000
MGM H151 C15 C16 109.470 3.000
MGM H152 C15 C16 109.470 3.000
MGM C15 C16 H161 109.470 3.000
MGM C15 C16 H162 109.470 3.000
MGM C15 C16 C17 109.470 3.000
MGM H161 C16 H162 107.900 3.000
MGM H161 C16 C17 109.470 3.000
MGM H162 C16 C17 109.470 3.000
MGM C16 C17 H17 120.000 3.000
MGM C16 C17 C18 120.500 3.000
MGM H17 C17 C18 120.000 3.000
MGM C17 C18 C19 120.000 3.000
MGM C17 C18 C20 120.000 3.000
MGM C19 C18 C20 120.000 3.000
MGM C18 C19 H193 109.470 3.000
MGM C18 C19 H192 109.470 3.000
MGM C18 C19 H191 109.470 3.000
MGM H193 C19 H192 109.470 3.000
MGM H193 C19 H191 109.470 3.000
MGM H192 C19 H191 109.470 3.000
MGM C18 C20 H203 109.470 3.000
MGM C18 C20 H202 109.470 3.000
MGM C18 C20 H201 109.470 3.000
MGM H203 C20 H202 109.470 3.000
MGM H203 C20 H201 109.470 3.000
MGM H202 C20 H201 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
MGM var_1 O3B PB O3A PA 60.010 20.000 1
MGM var_2 PB O3A PA O1 179.995 20.000 1
MGM var_3 O3A PA O1 C1 -179.966 20.000 1
MGM var_4 PA O1 C1 C2 179.991 20.000 1
MGM var_5 O1 C1 C2 N3 63.911 20.000 3
MGM var_6 C1 C2 N3 C5 79.708 20.000 1
MGM var_7 C2 N3 C4 HC41 173.812 20.000 1
MGM var_8 C2 N3 C5 C6 -179.984 20.000 1
MGM var_9 N3 C5 C6 C7 179.985 20.000 3
MGM var_10 C5 C6 C7 C8 -116.075 20.000 1
MGM CONST_1 C6 C7 C8 C9 -171.158 0.000 0
MGM var_11 C7 C8 C10 H101 6.419 20.000 1
MGM var_12 C7 C8 C9 C11 90.009 20.000 3
MGM var_13 C8 C9 C11 C12 -179.982 20.000 3
MGM var_14 C9 C11 C12 C13 128.809 20.000 1
MGM CONST_2 C11 C12 C13 C15 -172.559 0.000 0
MGM var_15 C12 C13 C14 H141 6.103 20.000 1
MGM var_16 C12 C13 C15 C16 89.964 20.000 3
MGM var_17 C13 C15 C16 C17 179.983 20.000 3
MGM var_18 C15 C16 C17 C18 130.108 20.000 1
MGM CONST_3 C16 C17 C18 C20 -171.521 0.000 0
MGM var_19 C17 C18 C19 H191 4.276 20.000 1
MGM var_20 C17 C18 C20 H201 -179.991 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
MGM chir_01 N3 C5 C4 C2 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
MGM plan-1 C18 0.020
MGM plan-1 C20 0.020
MGM plan-1 C19 0.020
MGM plan-1 C17 0.020
MGM plan-1 C16 0.020
MGM plan-1 H17 0.020
MGM plan-2 C13 0.020
MGM plan-2 C14 0.020
MGM plan-2 C15 0.020
MGM plan-2 C12 0.020
MGM plan-2 C11 0.020
MGM plan-2 H12 0.020
MGM plan-3 C8 0.020
MGM plan-3 C9 0.020
MGM plan-3 C10 0.020
MGM plan-3 C7 0.020
MGM plan-3 C6 0.020
MGM plan-3 HC7 0.020
# ------------------------------------------------------
|
