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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
MIN MIN 'METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCI' non-polymer 62 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIN
#
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
MIN O13 O O 0.000 0.000 0.000 0.000
MIN C13 C C 0.000 -0.704 -0.312 -0.936
MIN C15 C CH1 0.000 -0.097 -0.976 -2.146
MIN H15 H H 0.000 -0.821 -1.678 -2.581
MIN C16 C CH2 0.000 0.268 0.087 -3.183
MIN H161 H H 0.000 0.988 0.785 -2.750
MIN H162 H H 0.000 -0.633 0.631 -3.476
MIN C17 C CR6 0.000 0.873 -0.577 -4.393
MIN C22 C CR16 0.000 2.240 -0.772 -4.461
MIN H22 H H 0.000 2.875 -0.445 -3.647
MIN C21 C CR16 0.000 2.795 -1.384 -5.569
MIN H21 H H 0.000 3.865 -1.544 -5.620
MIN C20 C CR16 0.000 1.986 -1.794 -6.612
MIN H20 H H 0.000 2.421 -2.271 -7.481
MIN C19 C CR16 0.000 0.621 -1.594 -6.545
MIN H19 H H 0.000 -0.014 -1.914 -7.362
MIN C18 C CR16 0.000 0.064 -0.985 -5.435
MIN H18 H H 0.000 -1.006 -0.828 -5.384
MIN N13 N NH1 0.000 1.114 -1.706 -1.748
MIN HN3 H H 0.000 2.066 -1.375 -1.811
MIN C14 C CH3 0.000 0.672 -3.012 -1.242
MIN H143 H H 0.000 0.005 -2.874 -0.429
MIN H142 H H 0.000 0.176 -3.545 -2.014
MIN H141 H H 0.000 1.511 -3.572 -0.914
MIN N9 N N 0.000 -2.027 -0.067 -0.896
MIN C12 C CH2 0.000 -2.995 -0.394 -1.958
MIN H121 H H 0.000 -3.358 -1.420 -1.873
MIN H122 H H 0.000 -2.569 -0.241 -2.952
MIN C11 C CH2 0.000 -4.170 0.591 -1.741
MIN H111 H H 0.000 -5.122 0.218 -2.127
MIN H112 H H 0.000 -3.980 1.586 -2.148
MIN C10 C CH2 0.000 -4.231 0.666 -0.193
MIN H102 H H 0.000 -4.789 -0.164 0.245
MIN H101 H H 0.000 -4.646 1.611 0.165
MIN C9 C CH1 0.000 -2.748 0.566 0.218
MIN H9 H H 0.000 -2.343 1.572 0.399
MIN C8 C C 0.000 -2.616 -0.268 1.466
MIN O8 O O 0.000 -1.975 -1.296 1.443
MIN N7 N NH1 0.000 -3.214 0.128 2.608
MIN HN7 H H 0.000 -3.749 0.985 2.626
MIN C7 C CH2 0.000 -3.087 -0.683 3.820
MIN H71 H H 0.000 -2.032 -0.771 4.089
MIN H72 H H 0.000 -3.499 -1.677 3.637
MIN C4 C CH1 0.000 -3.852 -0.015 4.964
MIN H4 H H 0.000 -4.913 0.074 4.692
MIN C3 C CH2 0.000 -3.721 -0.862 6.231
MIN H31 H H 0.000 -2.666 -0.951 6.500
MIN H32 H H 0.000 -4.134 -1.856 6.047
MIN C2 C CH2 0.000 -4.486 -0.193 7.374
MIN H22A H H 0.000 -4.391 -0.799 8.277
MIN H21A H H 0.000 -5.540 -0.107 7.104
MIN C5 C CH2 0.000 -3.275 1.378 5.219
MIN H51 H H 0.000 -3.370 1.982 4.314
MIN H52 H H 0.000 -2.220 1.291 5.487
MIN C6 C CH2 0.000 -4.040 2.047 6.363
MIN H61 H H 0.000 -5.094 2.136 6.091
MIN H62 H H 0.000 -3.627 3.041 6.544
MIN C1 C CH1 0.000 -3.908 1.199 7.630
MIN H1 H H 0.000 -4.458 1.680 8.451
MIN N1 N NH2 0.000 -2.489 1.081 7.993
MIN HN12 H H 0.000 -1.771 1.447 7.379
MIN HN11 H H 0.000 -2.219 0.632 8.860
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
MIN O13 n/a C13 START
MIN C13 O13 N9 .
MIN C15 C13 N13 .
MIN H15 C15 . .
MIN C16 C15 C17 .
MIN H161 C16 . .
MIN H162 C16 . .
MIN C17 C16 C22 .
MIN C22 C17 C21 .
MIN H22 C22 . .
MIN C21 C22 C20 .
MIN H21 C21 . .
MIN C20 C21 C19 .
MIN H20 C20 . .
MIN C19 C20 C18 .
MIN H19 C19 . .
MIN C18 C19 H18 .
MIN H18 C18 . .
MIN N13 C15 C14 .
MIN HN3 N13 . .
MIN C14 N13 H141 .
MIN H143 C14 . .
MIN H142 C14 . .
MIN H141 C14 . .
MIN N9 C13 C9 .
MIN C12 N9 C11 .
MIN H121 C12 . .
MIN H122 C12 . .
MIN C11 C12 C10 .
MIN H111 C11 . .
MIN H112 C11 . .
MIN C10 C11 H101 .
MIN H102 C10 . .
MIN H101 C10 . .
MIN C9 N9 C8 .
MIN H9 C9 . .
MIN C8 C9 N7 .
MIN O8 C8 . .
MIN N7 C8 C7 .
MIN HN7 N7 . .
MIN C7 N7 C4 .
MIN H71 C7 . .
MIN H72 C7 . .
MIN C4 C7 C5 .
MIN H4 C4 . .
MIN C3 C4 C2 .
MIN H31 C3 . .
MIN H32 C3 . .
MIN C2 C3 H21A .
MIN H22A C2 . .
MIN H21A C2 . .
MIN C5 C4 C6 .
MIN H51 C5 . .
MIN H52 C5 . .
MIN C6 C5 C1 .
MIN H61 C6 . .
MIN H62 C6 . .
MIN C1 C6 N1 .
MIN H1 C1 . .
MIN N1 C1 HN11 .
MIN HN12 N1 . .
MIN HN11 N1 . END
MIN C1 C2 . ADD
MIN C9 C10 . ADD
MIN C17 C18 . 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
MIN N1 C1 single 1.450 0.020
MIN HN11 N1 single 1.010 0.020
MIN HN12 N1 single 1.010 0.020
MIN C1 C2 single 1.524 0.020
MIN C1 C6 single 1.524 0.020
MIN H1 C1 single 1.099 0.020
MIN C2 C3 single 1.524 0.020
MIN H21A C2 single 1.092 0.020
MIN H22A C2 single 1.092 0.020
MIN C3 C4 single 1.524 0.020
MIN H31 C3 single 1.092 0.020
MIN H32 C3 single 1.092 0.020
MIN C5 C4 single 1.524 0.020
MIN C4 C7 single 1.524 0.020
MIN H4 C4 single 1.099 0.020
MIN C6 C5 single 1.524 0.020
MIN H51 C5 single 1.092 0.020
MIN H52 C5 single 1.092 0.020
MIN H61 C6 single 1.092 0.020
MIN H62 C6 single 1.092 0.020
MIN C7 N7 single 1.450 0.020
MIN H71 C7 single 1.092 0.020
MIN H72 C7 single 1.092 0.020
MIN N7 C8 single 1.330 0.020
MIN HN7 N7 single 1.010 0.020
MIN O8 C8 double 1.220 0.020
MIN C8 C9 single 1.500 0.020
MIN C9 C10 single 1.524 0.020
MIN C9 N9 single 1.455 0.020
MIN H9 C9 single 1.099 0.020
MIN C10 C11 single 1.524 0.020
MIN H101 C10 single 1.092 0.020
MIN H102 C10 single 1.092 0.020
MIN C11 C12 single 1.524 0.020
MIN H111 C11 single 1.092 0.020
MIN H112 C11 single 1.092 0.020
MIN C12 N9 single 1.455 0.020
MIN H121 C12 single 1.092 0.020
MIN H122 C12 single 1.092 0.020
MIN N9 C13 single 1.330 0.020
MIN C13 O13 double 1.220 0.020
MIN C15 C13 single 1.500 0.020
MIN C14 N13 single 1.450 0.020
MIN H141 C14 single 1.059 0.020
MIN H142 C14 single 1.059 0.020
MIN H143 C14 single 1.059 0.020
MIN N13 C15 single 1.450 0.020
MIN HN3 N13 single 1.010 0.020
MIN C16 C15 single 1.524 0.020
MIN H15 C15 single 1.099 0.020
MIN C17 C16 single 1.511 0.020
MIN H161 C16 single 1.092 0.020
MIN H162 C16 single 1.092 0.020
MIN C17 C18 double 1.390 0.020
MIN C22 C17 single 1.390 0.020
MIN C18 C19 single 1.390 0.020
MIN H18 C18 single 1.083 0.020
MIN C19 C20 double 1.390 0.020
MIN H19 C19 single 1.083 0.020
MIN C20 C21 single 1.390 0.020
MIN H20 C20 single 1.083 0.020
MIN C21 C22 double 1.390 0.020
MIN H21 C21 single 1.083 0.020
MIN H22 C22 single 1.083 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
MIN O13 C13 C15 120.500 3.000
MIN O13 C13 N9 123.000 3.000
MIN C15 C13 N9 116.500 3.000
MIN C13 C15 H15 108.810 3.000
MIN C13 C15 C16 109.470 3.000
MIN C13 C15 N13 111.600 3.000
MIN H15 C15 C16 108.340 3.000
MIN H15 C15 N13 108.550 3.000
MIN C16 C15 N13 110.000 3.000
MIN C15 C16 H161 109.470 3.000
MIN C15 C16 H162 109.470 3.000
MIN C15 C16 C17 109.470 3.000
MIN H161 C16 H162 107.900 3.000
MIN H161 C16 C17 109.470 3.000
MIN H162 C16 C17 109.470 3.000
MIN C16 C17 C22 120.000 3.000
MIN C16 C17 C18 120.000 3.000
MIN C22 C17 C18 120.000 3.000
MIN C17 C22 H22 120.000 3.000
MIN C17 C22 C21 120.000 3.000
MIN H22 C22 C21 120.000 3.000
MIN C22 C21 H21 120.000 3.000
MIN C22 C21 C20 120.000 3.000
MIN H21 C21 C20 120.000 3.000
MIN C21 C20 H20 120.000 3.000
MIN C21 C20 C19 120.000 3.000
MIN H20 C20 C19 120.000 3.000
MIN C20 C19 H19 120.000 3.000
MIN C20 C19 C18 120.000 3.000
MIN H19 C19 C18 120.000 3.000
MIN C19 C18 H18 120.000 3.000
MIN C19 C18 C17 120.000 3.000
MIN H18 C18 C17 120.000 3.000
MIN C15 N13 HN3 118.500 3.000
MIN C15 N13 C14 120.000 3.000
MIN HN3 N13 C14 118.500 3.000
MIN N13 C14 H143 109.470 3.000
MIN N13 C14 H142 109.470 3.000
MIN N13 C14 H141 109.470 3.000
MIN H143 C14 H142 109.470 3.000
MIN H143 C14 H141 109.470 3.000
MIN H142 C14 H141 109.470 3.000
MIN C13 N9 C12 127.000 3.000
MIN C13 N9 C9 121.000 3.000
MIN C12 N9 C9 112.000 3.000
MIN N9 C12 H121 109.470 3.000
MIN N9 C12 H122 109.470 3.000
MIN N9 C12 C11 105.000 3.000
MIN H121 C12 H122 107.900 3.000
MIN H121 C12 C11 109.470 3.000
MIN H122 C12 C11 109.470 3.000
MIN C12 C11 H111 109.470 3.000
MIN C12 C11 H112 109.470 3.000
MIN C12 C11 C10 111.000 3.000
MIN H111 C11 H112 107.900 3.000
MIN H111 C11 C10 109.470 3.000
MIN H112 C11 C10 109.470 3.000
MIN C11 C10 H102 109.470 3.000
MIN C11 C10 H101 109.470 3.000
MIN C11 C10 C9 111.000 3.000
MIN H102 C10 H101 107.900 3.000
MIN H102 C10 C9 109.470 3.000
MIN H101 C10 C9 109.470 3.000
MIN N9 C9 H9 109.470 3.000
MIN N9 C9 C8 111.600 3.000
MIN N9 C9 C10 105.000 3.000
MIN H9 C9 C8 108.810 3.000
MIN H9 C9 C10 108.340 3.000
MIN C8 C9 C10 109.470 3.000
MIN C9 C8 O8 120.500 3.000
MIN C9 C8 N7 116.500 3.000
MIN O8 C8 N7 123.000 3.000
MIN C8 N7 HN7 120.000 3.000
MIN C8 N7 C7 121.500 3.000
MIN HN7 N7 C7 118.500 3.000
MIN N7 C7 H71 109.470 3.000
MIN N7 C7 H72 109.470 3.000
MIN N7 C7 C4 110.000 3.000
MIN H71 C7 H72 107.900 3.000
MIN H71 C7 C4 109.470 3.000
MIN H72 C7 C4 109.470 3.000
MIN C7 C4 H4 108.340 3.000
MIN C7 C4 C3 109.470 3.000
MIN C7 C4 C5 109.470 3.000
MIN H4 C4 C3 108.340 3.000
MIN H4 C4 C5 108.340 3.000
MIN C3 C4 C5 109.470 3.000
MIN C4 C3 H31 109.470 3.000
MIN C4 C3 H32 109.470 3.000
MIN C4 C3 C2 111.000 3.000
MIN H31 C3 H32 107.900 3.000
MIN H31 C3 C2 109.470 3.000
MIN H32 C3 C2 109.470 3.000
MIN C3 C2 H22A 109.470 3.000
MIN C3 C2 H21A 109.470 3.000
MIN C3 C2 C1 111.000 3.000
MIN H22A C2 H21A 107.900 3.000
MIN H22A C2 C1 109.470 3.000
MIN H21A C2 C1 109.470 3.000
MIN C4 C5 H51 109.470 3.000
MIN C4 C5 H52 109.470 3.000
MIN C4 C5 C6 111.000 3.000
MIN H51 C5 H52 107.900 3.000
MIN H51 C5 C6 109.470 3.000
MIN H52 C5 C6 109.470 3.000
MIN C5 C6 H61 109.470 3.000
MIN C5 C6 H62 109.470 3.000
MIN C5 C6 C1 111.000 3.000
MIN H61 C6 H62 107.900 3.000
MIN H61 C6 C1 109.470 3.000
MIN H62 C6 C1 109.470 3.000
MIN C6 C1 H1 108.340 3.000
MIN C6 C1 N1 109.470 3.000
MIN C6 C1 C2 109.470 3.000
MIN H1 C1 N1 109.470 3.000
MIN H1 C1 C2 108.340 3.000
MIN N1 C1 C2 109.470 3.000
MIN C1 N1 HN12 120.000 3.000
MIN C1 N1 HN11 120.000 3.000
MIN HN12 N1 HN11 120.000 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
MIN var_1 O13 C13 C15 N13 27.267 20.000 3
MIN var_2 C13 C15 C16 C17 -179.910 20.000 3
MIN var_3 C15 C16 C17 C22 -90.286 20.000 2
MIN CONST_1 C16 C17 C18 C19 180.000 0.000 0
MIN CONST_2 C16 C17 C22 C21 180.000 0.000 0
MIN CONST_3 C17 C22 C21 C20 0.000 0.000 0
MIN CONST_4 C22 C21 C20 C19 0.000 0.000 0
MIN CONST_5 C21 C20 C19 C18 0.000 0.000 0
MIN CONST_6 C20 C19 C18 C17 0.000 0.000 0
MIN var_4 C13 C15 N13 C14 83.487 20.000 3
MIN var_5 C15 N13 C14 H141 -178.396 20.000 1
MIN CONST_7 O13 C13 N9 C9 0.000 0.000 0
MIN var_6 C13 N9 C12 C11 -150.000 20.000 1
MIN var_7 N9 C12 C11 C10 -30.000 20.000 3
MIN var_8 C12 C11 C10 C9 30.000 20.000 3
MIN var_9 C13 N9 C9 C8 -60.000 20.000 3
MIN var_10 N9 C9 C10 C11 -30.000 20.000 3
MIN var_11 N9 C9 C8 N7 -179.487 20.000 3
MIN CONST_8 C9 C8 N7 C7 180.000 0.000 0
MIN var_12 C8 N7 C7 C4 179.974 20.000 3
MIN var_13 N7 C7 C4 C5 -59.922 20.000 3
MIN var_14 C7 C4 C3 C2 180.000 20.000 3
MIN var_15 C4 C3 C2 C1 -60.000 20.000 3
MIN var_16 C7 C4 C5 C6 180.000 20.000 3
MIN var_17 C4 C5 C6 C1 60.000 20.000 3
MIN var_18 C5 C6 C1 N1 60.000 20.000 3
MIN var_19 C6 C1 C2 C3 60.000 20.000 3
MIN var_20 C6 C1 N1 HN11 173.769 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
MIN chir_01 C1 N1 C2 C6 positiv
MIN chir_02 C4 C3 C5 C7 negativ
MIN chir_03 C9 C8 C10 N9 positiv
MIN chir_04 C15 C13 N13 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
MIN plan-1 N1 0.020
MIN plan-1 C1 0.020
MIN plan-1 HN11 0.020
MIN plan-1 HN12 0.020
MIN plan-2 N7 0.020
MIN plan-2 C7 0.020
MIN plan-2 C8 0.020
MIN plan-2 HN7 0.020
MIN plan-3 C8 0.020
MIN plan-3 N7 0.020
MIN plan-3 O8 0.020
MIN plan-3 C9 0.020
MIN plan-3 HN7 0.020
MIN plan-4 N9 0.020
MIN plan-4 C9 0.020
MIN plan-4 C12 0.020
MIN plan-4 C13 0.020
MIN plan-5 C13 0.020
MIN plan-5 N9 0.020
MIN plan-5 O13 0.020
MIN plan-5 C15 0.020
MIN plan-6 N13 0.020
MIN plan-6 C14 0.020
MIN plan-6 C15 0.020
MIN plan-6 HN3 0.020
MIN plan-7 C17 0.020
MIN plan-7 C16 0.020
MIN plan-7 C18 0.020
MIN plan-7 C22 0.020
MIN plan-7 C19 0.020
MIN plan-7 C20 0.020
MIN plan-7 C21 0.020
MIN plan-7 H18 0.020
MIN plan-7 H19 0.020
MIN plan-7 H20 0.020
MIN plan-7 H21 0.020
MIN plan-7 H22 0.020
# ------------------------------------------------------
|
