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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
ADD ADD '2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-M' non-polymer 56 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADD
#
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
ADD O2 O OC -0.500 0.000 0.000 0.000
ADD C1 C C 0.000 -1.109 0.205 -0.541
ADD O1 O OC -0.500 -1.164 0.737 -1.672
ADD C2 C CH1 0.000 -2.378 -0.186 0.169
ADD H2 H H 0.000 -2.372 -1.269 0.359
ADD CM2 C CH3 0.000 -2.471 0.563 1.500
ADD HM23 H H 0.000 -3.363 0.287 2.000
ADD HM22 H H 0.000 -1.637 0.315 2.104
ADD HM21 H H 0.000 -2.477 1.607 1.319
ADD C3 C CH1 0.000 -3.583 0.171 -0.702
ADD H3 H H 0.000 -3.590 1.254 -0.892
ADD N3 N NH2 0.000 -3.495 -0.549 -1.980
ADD HN32 H H 0.000 -3.451 -0.037 -2.853
ADD HN31 H H 0.000 -3.477 -1.562 -1.996
ADD C4 C CH2 0.000 -4.872 -0.227 0.018
ADD H41 H H 0.000 -4.937 0.308 0.968
ADD H42 H H 0.000 -4.865 -1.303 0.208
ADD C5 C CH2 0.000 -6.077 0.130 -0.853
ADD H51 H H 0.000 -6.010 -0.405 -1.803
ADD H52 H H 0.000 -6.082 1.206 -1.043
ADD C6 C CH1 0.000 -7.365 -0.267 -0.132
ADD H6 H H 0.000 -7.359 -1.350 0.057
ADD CM6 C CH3 0.000 -7.459 0.482 1.198
ADD HM63 H H 0.000 -8.351 0.206 1.698
ADD HM62 H H 0.000 -6.625 0.234 1.803
ADD HM61 H H 0.000 -7.465 1.526 1.017
ADD C7 C CH2 0.000 -8.569 0.090 -1.005
ADD H71 H H 0.000 -8.502 -0.446 -1.954
ADD H72 H H 0.000 -8.574 1.165 -1.195
ADD C8 C CH1 0.000 -9.858 -0.307 -0.283
ADD H8 H H 0.000 -9.925 0.232 0.672
ADD CM8 C CH3 0.000 -9.850 -1.814 -0.019
ADD HM83 H H 0.000 -9.017 -2.064 0.586
ADD HM82 H H 0.000 -10.743 -2.092 0.480
ADD HM81 H H 0.000 -9.786 -2.335 -0.940
ADD C9 C CH1 0.000 -11.063 0.050 -1.156
ADD H9 H H 0.000 -11.069 1.132 -1.346
ADD O9 O O2 0.000 -10.977 -0.650 -2.397
ADD CM9 C CH3 0.000 -11.616 0.168 -3.378
ADD HM93 H H 0.000 -12.628 0.323 -3.105
ADD HM92 H H 0.000 -11.120 1.102 -3.438
ADD HM91 H H 0.000 -11.576 -0.313 -4.321
ADD "C'" C CH2 0.000 -12.352 -0.348 -0.434
ADD "H'1" H H 0.000 -12.417 0.188 0.516
ADD "H'2" H H 0.000 -12.345 -1.423 -0.244
ADD "C1'" C CR6 0.000 -13.539 0.005 -1.293
ADD "C6'" C CR16 0.000 -14.135 1.246 -1.173
ADD "H6'" H H 0.000 -13.751 1.964 -0.458
ADD "C5'" C CR16 0.000 -15.220 1.571 -1.963
ADD "H5'" H H 0.000 -15.682 2.547 -1.874
ADD "C4'" C CR16 0.000 -15.715 0.652 -2.868
ADD "H4'" H H 0.000 -16.569 0.905 -3.485
ADD "C3'" C CR16 0.000 -15.123 -0.591 -2.986
ADD "H3'" H H 0.000 -15.511 -1.311 -3.695
ADD "C2'" C CR16 0.000 -14.034 -0.914 -2.198
ADD "H2'" H H 0.000 -13.570 -1.888 -2.289
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
ADD O2 n/a C1 START
ADD C1 O2 C2 .
ADD O1 C1 . .
ADD C2 C1 C3 .
ADD H2 C2 . .
ADD CM2 C2 HM21 .
ADD HM23 CM2 . .
ADD HM22 CM2 . .
ADD HM21 CM2 . .
ADD C3 C2 C4 .
ADD H3 C3 . .
ADD N3 C3 HN31 .
ADD HN32 N3 . .
ADD HN31 N3 . .
ADD C4 C3 C5 .
ADD H41 C4 . .
ADD H42 C4 . .
ADD C5 C4 C6 .
ADD H51 C5 . .
ADD H52 C5 . .
ADD C6 C5 C7 .
ADD H6 C6 . .
ADD CM6 C6 HM61 .
ADD HM63 CM6 . .
ADD HM62 CM6 . .
ADD HM61 CM6 . .
ADD C7 C6 C8 .
ADD H71 C7 . .
ADD H72 C7 . .
ADD C8 C7 C9 .
ADD H8 C8 . .
ADD CM8 C8 HM81 .
ADD HM83 CM8 . .
ADD HM82 CM8 . .
ADD HM81 CM8 . .
ADD C9 C8 "C'" .
ADD H9 C9 . .
ADD O9 C9 CM9 .
ADD CM9 O9 HM91 .
ADD HM93 CM9 . .
ADD HM92 CM9 . .
ADD HM91 CM9 . .
ADD "C'" C9 "C1'" .
ADD "H'1" "C'" . .
ADD "H'2" "C'" . .
ADD "C1'" "C'" "C6'" .
ADD "C6'" "C1'" "C5'" .
ADD "H6'" "C6'" . .
ADD "C5'" "C6'" "C4'" .
ADD "H5'" "C5'" . .
ADD "C4'" "C5'" "C3'" .
ADD "H4'" "C4'" . .
ADD "C3'" "C4'" "C2'" .
ADD "H3'" "C3'" . .
ADD "C2'" "C3'" "H2'" .
ADD "H2'" "C2'" . END
ADD "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
ADD O1 C1 deloc 1.250 0.020
ADD C1 O2 deloc 1.250 0.020
ADD C2 C1 single 1.500 0.020
ADD CM2 C2 single 1.524 0.020
ADD C3 C2 single 1.524 0.020
ADD H2 C2 single 1.099 0.020
ADD HM21 CM2 single 1.059 0.020
ADD HM22 CM2 single 1.059 0.020
ADD HM23 CM2 single 1.059 0.020
ADD N3 C3 single 1.450 0.020
ADD C4 C3 single 1.524 0.020
ADD H3 C3 single 1.099 0.020
ADD HN31 N3 single 1.010 0.020
ADD HN32 N3 single 1.010 0.020
ADD C5 C4 single 1.524 0.020
ADD H41 C4 single 1.092 0.020
ADD H42 C4 single 1.092 0.020
ADD C6 C5 single 1.524 0.020
ADD H51 C5 single 1.092 0.020
ADD H52 C5 single 1.092 0.020
ADD CM6 C6 single 1.524 0.020
ADD C7 C6 single 1.524 0.020
ADD H6 C6 single 1.099 0.020
ADD HM61 CM6 single 1.059 0.020
ADD HM62 CM6 single 1.059 0.020
ADD HM63 CM6 single 1.059 0.020
ADD C8 C7 single 1.524 0.020
ADD H71 C7 single 1.092 0.020
ADD H72 C7 single 1.092 0.020
ADD CM8 C8 single 1.524 0.020
ADD C9 C8 single 1.524 0.020
ADD H8 C8 single 1.099 0.020
ADD HM81 CM8 single 1.059 0.020
ADD HM82 CM8 single 1.059 0.020
ADD HM83 CM8 single 1.059 0.020
ADD O9 C9 single 1.426 0.020
ADD "C'" C9 single 1.524 0.020
ADD H9 C9 single 1.099 0.020
ADD CM9 O9 single 1.426 0.020
ADD HM91 CM9 single 1.059 0.020
ADD HM92 CM9 single 1.059 0.020
ADD HM93 CM9 single 1.059 0.020
ADD "C1'" "C'" single 1.511 0.020
ADD "H'1" "C'" single 1.092 0.020
ADD "H'2" "C'" single 1.092 0.020
ADD "C1'" "C2'" double 1.390 0.020
ADD "C6'" "C1'" single 1.390 0.020
ADD "C2'" "C3'" single 1.390 0.020
ADD "H2'" "C2'" single 1.083 0.020
ADD "C3'" "C4'" double 1.390 0.020
ADD "H3'" "C3'" single 1.083 0.020
ADD "C4'" "C5'" single 1.390 0.020
ADD "H4'" "C4'" single 1.083 0.020
ADD "C5'" "C6'" double 1.390 0.020
ADD "H5'" "C5'" single 1.083 0.020
ADD "H6'" "C6'" 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
ADD O2 C1 O1 123.000 3.000
ADD O2 C1 C2 118.500 3.000
ADD O1 C1 C2 118.500 3.000
ADD C1 C2 H2 108.810 3.000
ADD C1 C2 CM2 109.470 3.000
ADD C1 C2 C3 109.470 3.000
ADD H2 C2 CM2 108.340 3.000
ADD H2 C2 C3 108.340 3.000
ADD CM2 C2 C3 111.000 3.000
ADD C2 CM2 HM23 109.470 3.000
ADD C2 CM2 HM22 109.470 3.000
ADD C2 CM2 HM21 109.470 3.000
ADD HM23 CM2 HM22 109.470 3.000
ADD HM23 CM2 HM21 109.470 3.000
ADD HM22 CM2 HM21 109.470 3.000
ADD C2 C3 H3 108.340 3.000
ADD C2 C3 N3 109.470 3.000
ADD C2 C3 C4 111.000 3.000
ADD H3 C3 N3 109.470 3.000
ADD H3 C3 C4 108.340 3.000
ADD N3 C3 C4 109.470 3.000
ADD C3 N3 HN32 120.000 3.000
ADD C3 N3 HN31 120.000 3.000
ADD HN32 N3 HN31 120.000 3.000
ADD C3 C4 H41 109.470 3.000
ADD C3 C4 H42 109.470 3.000
ADD C3 C4 C5 111.000 3.000
ADD H41 C4 H42 107.900 3.000
ADD H41 C4 C5 109.470 3.000
ADD H42 C4 C5 109.470 3.000
ADD C4 C5 H51 109.470 3.000
ADD C4 C5 H52 109.470 3.000
ADD C4 C5 C6 111.000 3.000
ADD H51 C5 H52 107.900 3.000
ADD H51 C5 C6 109.470 3.000
ADD H52 C5 C6 109.470 3.000
ADD C5 C6 H6 108.340 3.000
ADD C5 C6 CM6 111.000 3.000
ADD C5 C6 C7 109.470 3.000
ADD H6 C6 CM6 108.340 3.000
ADD H6 C6 C7 108.340 3.000
ADD CM6 C6 C7 111.000 3.000
ADD C6 CM6 HM63 109.470 3.000
ADD C6 CM6 HM62 109.470 3.000
ADD C6 CM6 HM61 109.470 3.000
ADD HM63 CM6 HM62 109.470 3.000
ADD HM63 CM6 HM61 109.470 3.000
ADD HM62 CM6 HM61 109.470 3.000
ADD C6 C7 H71 109.470 3.000
ADD C6 C7 H72 109.470 3.000
ADD C6 C7 C8 111.000 3.000
ADD H71 C7 H72 107.900 3.000
ADD H71 C7 C8 109.470 3.000
ADD H72 C7 C8 109.470 3.000
ADD C7 C8 H8 108.340 3.000
ADD C7 C8 CM8 111.000 3.000
ADD C7 C8 C9 111.000 3.000
ADD H8 C8 CM8 108.340 3.000
ADD H8 C8 C9 108.340 3.000
ADD CM8 C8 C9 111.000 3.000
ADD C8 CM8 HM83 109.470 3.000
ADD C8 CM8 HM82 109.470 3.000
ADD C8 CM8 HM81 109.470 3.000
ADD HM83 CM8 HM82 109.470 3.000
ADD HM83 CM8 HM81 109.470 3.000
ADD HM82 CM8 HM81 109.470 3.000
ADD C8 C9 H9 108.340 3.000
ADD C8 C9 O9 109.470 3.000
ADD C8 C9 "C'" 111.000 3.000
ADD H9 C9 O9 109.470 3.000
ADD H9 C9 "C'" 108.340 3.000
ADD O9 C9 "C'" 109.470 3.000
ADD C9 O9 CM9 111.800 3.000
ADD O9 CM9 HM93 109.470 3.000
ADD O9 CM9 HM92 109.470 3.000
ADD O9 CM9 HM91 109.470 3.000
ADD HM93 CM9 HM92 109.470 3.000
ADD HM93 CM9 HM91 109.470 3.000
ADD HM92 CM9 HM91 109.470 3.000
ADD C9 "C'" "H'1" 109.470 3.000
ADD C9 "C'" "H'2" 109.470 3.000
ADD C9 "C'" "C1'" 109.470 3.000
ADD "H'1" "C'" "H'2" 107.900 3.000
ADD "H'1" "C'" "C1'" 109.470 3.000
ADD "H'2" "C'" "C1'" 109.470 3.000
ADD "C'" "C1'" "C6'" 120.000 3.000
ADD "C'" "C1'" "C2'" 120.000 3.000
ADD "C6'" "C1'" "C2'" 120.000 3.000
ADD "C1'" "C6'" "H6'" 120.000 3.000
ADD "C1'" "C6'" "C5'" 120.000 3.000
ADD "H6'" "C6'" "C5'" 120.000 3.000
ADD "C6'" "C5'" "H5'" 120.000 3.000
ADD "C6'" "C5'" "C4'" 120.000 3.000
ADD "H5'" "C5'" "C4'" 120.000 3.000
ADD "C5'" "C4'" "H4'" 120.000 3.000
ADD "C5'" "C4'" "C3'" 120.000 3.000
ADD "H4'" "C4'" "C3'" 120.000 3.000
ADD "C4'" "C3'" "H3'" 120.000 3.000
ADD "C4'" "C3'" "C2'" 120.000 3.000
ADD "H3'" "C3'" "C2'" 120.000 3.000
ADD "C3'" "C2'" "H2'" 120.000 3.000
ADD "C3'" "C2'" "C1'" 120.000 3.000
ADD "H2'" "C2'" "C1'" 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
ADD var_1 O2 C1 C2 C3 179.983 20.000 3
ADD var_2 C1 C2 CM2 HM21 60.050 20.000 3
ADD var_3 C1 C2 C3 C4 179.955 20.000 3
ADD var_4 C2 C3 N3 HN31 60.009 20.000 1
ADD var_5 C2 C3 C4 C5 180.000 20.000 3
ADD var_6 C3 C4 C5 C6 -179.963 20.000 3
ADD var_7 C4 C5 C6 C7 -179.984 20.000 3
ADD var_8 C5 C6 CM6 HM61 60.022 20.000 3
ADD var_9 C5 C6 C7 C8 -179.984 20.000 3
ADD var_10 C6 C7 C8 C9 -179.999 20.000 3
ADD var_11 C7 C8 CM8 HM81 -59.954 20.000 3
ADD var_12 C7 C8 C9 "C'" 180.000 20.000 3
ADD var_13 C8 C9 O9 CM9 -149.994 20.000 1
ADD var_14 C9 O9 CM9 HM91 179.966 20.000 1
ADD var_15 C8 C9 "C'" "C1'" 179.976 20.000 3
ADD var_16 C9 "C'" "C1'" "C6'" -90.277 20.000 2
ADD CONST_1 "C'" "C1'" "C2'" "C3'" 180.000 0.000 0
ADD CONST_2 "C'" "C1'" "C6'" "C5'" 180.000 0.000 0
ADD CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
ADD CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
ADD CONST_5 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
ADD CONST_6 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
ADD chir_01 C2 C1 CM2 C3 negativ
ADD chir_02 C3 C2 N3 C4 negativ
ADD chir_03 C6 C5 CM6 C7 negativ
ADD chir_04 C8 C7 CM8 C9 positiv
ADD chir_05 C9 C8 O9 "C'" 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
ADD plan-1 C1 0.020
ADD plan-1 O1 0.020
ADD plan-1 O2 0.020
ADD plan-1 C2 0.020
ADD plan-2 N3 0.020
ADD plan-2 C3 0.020
ADD plan-2 HN31 0.020
ADD plan-2 HN32 0.020
ADD plan-3 "C1'" 0.020
ADD plan-3 "C'" 0.020
ADD plan-3 "C2'" 0.020
ADD plan-3 "C6'" 0.020
ADD plan-3 "C3'" 0.020
ADD plan-3 "C4'" 0.020
ADD plan-3 "C5'" 0.020
ADD plan-3 "H2'" 0.020
ADD plan-3 "H3'" 0.020
ADD plan-3 "H4'" 0.020
ADD plan-3 "H5'" 0.020
ADD plan-3 "H6'" 0.020
# ------------------------------------------------------
|
