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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
ISH ISH '(7R)-7-[(dimethylamino)methyl]-1-[3-' non-polymer 50 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISH
#
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
ISH NP1 N NH2 0.000 0.000 0.000 0.000
ISH HNP1 H H 0.000 0.107 -0.948 0.345
ISH HNPA H H 0.000 0.828 0.532 -0.246
ISH C8 C CR5 0.000 -1.254 0.558 -0.133
ISH N7 N NRD5 0.000 -1.496 1.769 -0.568
ISH C3 C CR56 0.000 -2.837 1.993 -0.573
ISH C2 C CR16 0.000 -3.629 3.086 -0.932
ISH H2 H H 0.000 -3.164 3.995 -1.293
ISH N9 N NR5 0.000 -2.430 -0.070 0.169
ISH CA1 C CH2 0.000 -2.578 -1.433 0.684
ISH HA1 H H 0.000 -3.472 -1.490 1.309
ISH HA1A H H 0.000 -1.701 -1.693 1.281
ISH CB1 C CH2 0.000 -2.709 -2.410 -0.487
ISH HB1 H H 0.000 -1.815 -2.351 -1.111
ISH HB1A H H 0.000 -3.585 -2.147 -1.083
ISH CG1 C CH2 0.000 -2.864 -3.833 0.052
ISH HG1 H H 0.000 -3.758 -3.890 0.677
ISH HG1A H H 0.000 -1.987 -4.094 0.648
ISH NP2 N NT 0.000 -2.990 -4.770 -1.073
ISH CE1 C CH3 0.000 -4.238 -4.539 -1.814
ISH HE1B H H 0.000 -5.065 -4.740 -1.184
ISH HE1A H H 0.000 -4.276 -3.531 -2.135
ISH HE1 H H 0.000 -4.271 -5.180 -2.656
ISH CD1 C CH3 0.000 -2.902 -6.162 -0.610
ISH HD1B H H 0.000 -2.995 -6.816 -1.437
ISH HD1A H H 0.000 -1.967 -6.319 -0.138
ISH HD1 H H 0.000 -3.682 -6.354 0.081
ISH C4 C CR56 0.000 -3.454 0.822 -0.102
ISH C5 C CR6 0.000 -4.833 0.763 0.000
ISH C10 C CH2 0.000 -5.774 -0.330 0.471
ISH H10 H H 0.000 -5.464 -0.784 1.415
ISH H10A H H 0.000 -5.929 -1.113 -0.274
ISH C11 C CH1 0.000 -7.092 0.452 0.682
ISH H11 H H 0.000 -7.181 0.793 1.723
ISH CA2 C CH2 0.000 -8.298 -0.400 0.285
ISH HA2 H H 0.000 -8.321 -1.304 0.897
ISH HA2A H H 0.000 -8.216 -0.677 -0.768
ISH NP3 N NT 0.000 -9.532 0.368 0.496
ISH CG3 C CH3 0.000 -9.748 0.635 1.925
ISH HG3B H H 0.000 -10.642 1.189 2.050
ISH HG3A H H 0.000 -9.827 -0.283 2.448
ISH HG3 H H 0.000 -8.932 1.191 2.308
ISH CG2 C CH3 0.000 -10.689 -0.320 -0.091
ISH HG2B H H 0.000 -10.800 -1.271 0.361
ISH HG2A H H 0.000 -11.563 0.254 0.075
ISH HG2 H H 0.000 -10.537 -0.440 -1.132
ISH O12 O O2 0.000 -6.942 1.570 -0.209
ISH C6 C CR6 0.000 -5.616 1.846 -0.365
ISH C1 C CR16 0.000 -4.997 3.011 -0.827
ISH H1 H H 0.000 -5.603 3.864 -1.106
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
ISH NP1 n/a C8 START
ISH HNP1 NP1 . .
ISH HNPA NP1 . .
ISH C8 NP1 N9 .
ISH N7 C8 C3 .
ISH C3 N7 C2 .
ISH C2 C3 H2 .
ISH H2 C2 . .
ISH N9 C8 C4 .
ISH CA1 N9 CB1 .
ISH HA1 CA1 . .
ISH HA1A CA1 . .
ISH CB1 CA1 CG1 .
ISH HB1 CB1 . .
ISH HB1A CB1 . .
ISH CG1 CB1 NP2 .
ISH HG1 CG1 . .
ISH HG1A CG1 . .
ISH NP2 CG1 CD1 .
ISH CE1 NP2 HE1 .
ISH HE1B CE1 . .
ISH HE1A CE1 . .
ISH HE1 CE1 . .
ISH CD1 NP2 HD1 .
ISH HD1B CD1 . .
ISH HD1A CD1 . .
ISH HD1 CD1 . .
ISH C4 N9 C5 .
ISH C5 C4 C10 .
ISH C10 C5 C11 .
ISH H10 C10 . .
ISH H10A C10 . .
ISH C11 C10 O12 .
ISH H11 C11 . .
ISH CA2 C11 NP3 .
ISH HA2 CA2 . .
ISH HA2A CA2 . .
ISH NP3 CA2 CG2 .
ISH CG3 NP3 HG3 .
ISH HG3B CG3 . .
ISH HG3A CG3 . .
ISH HG3 CG3 . .
ISH CG2 NP3 HG2 .
ISH HG2B CG2 . .
ISH HG2A CG2 . .
ISH HG2 CG2 . .
ISH O12 C11 C6 .
ISH C6 O12 C1 .
ISH C1 C6 H1 .
ISH H1 C1 . END
ISH C1 C2 . ADD
ISH C3 C4 . ADD
ISH C5 C6 . 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
ISH C1 C6 single 1.390 0.020
ISH C1 C2 double 1.390 0.020
ISH C2 C3 single 1.390 0.020
ISH C3 C4 double 1.490 0.020
ISH C4 N9 single 1.337 0.020
ISH C5 C4 single 1.490 0.020
ISH C10 C5 single 1.511 0.020
ISH C5 C6 double 1.487 0.020
ISH C6 O12 single 1.370 0.020
ISH C3 N7 single 1.350 0.020
ISH N7 C8 double 1.350 0.020
ISH N9 C8 single 1.337 0.020
ISH CA1 N9 single 1.462 0.020
ISH C11 C10 single 1.524 0.020
ISH H10A C10 single 1.092 0.020
ISH CA2 C11 single 1.524 0.020
ISH H11 C11 single 1.099 0.020
ISH O12 C11 single 1.426 0.020
ISH HA1 CA1 single 1.092 0.020
ISH HA1A CA1 single 1.092 0.020
ISH NP3 CA2 single 1.469 0.020
ISH HA2 CA2 single 1.092 0.020
ISH HA2A CA2 single 1.092 0.020
ISH CB1 CA1 single 1.524 0.020
ISH CG1 CB1 single 1.524 0.020
ISH HB1A CB1 single 1.092 0.020
ISH HD1A CD1 single 1.059 0.020
ISH HD1B CD1 single 1.059 0.020
ISH CE1 NP2 single 1.469 0.020
ISH HE1A CE1 single 1.059 0.020
ISH HE1B CE1 single 1.059 0.020
ISH HG1 CG1 single 1.092 0.020
ISH HG1A CG1 single 1.092 0.020
ISH CG2 NP3 single 1.469 0.020
ISH HG2A CG2 single 1.059 0.020
ISH HG2B CG2 single 1.059 0.020
ISH HG3 CG3 single 1.059 0.020
ISH HG3A CG3 single 1.059 0.020
ISH HG3B CG3 single 1.059 0.020
ISH C8 NP1 single 1.355 0.020
ISH HNPA NP1 single 1.010 0.020
ISH CD1 NP2 single 1.469 0.020
ISH NP2 CG1 single 1.469 0.020
ISH CG3 NP3 single 1.469 0.020
ISH H1 C1 single 1.083 0.020
ISH H2 C2 single 1.083 0.020
ISH H10 C10 single 1.092 0.020
ISH HB1 CB1 single 1.092 0.020
ISH HD1 CD1 single 1.059 0.020
ISH HE1 CE1 single 1.059 0.020
ISH HG2 CG2 single 1.059 0.020
ISH HNP1 NP1 single 1.010 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
ISH HNP1 NP1 HNPA 120.000 3.000
ISH HNP1 NP1 C8 120.000 3.000
ISH HNPA NP1 C8 120.000 3.000
ISH NP1 C8 N7 108.000 3.000
ISH NP1 C8 N9 108.000 3.000
ISH N7 C8 N9 108.000 3.000
ISH C8 N7 C3 108.000 3.000
ISH N7 C3 C2 132.000 3.000
ISH N7 C3 C4 108.000 3.000
ISH C2 C3 C4 120.000 3.000
ISH C3 C2 H2 120.000 3.000
ISH C3 C2 C1 120.000 3.000
ISH H2 C2 C1 120.000 3.000
ISH C8 N9 CA1 126.000 3.000
ISH C8 N9 C4 108.000 3.000
ISH CA1 N9 C4 126.000 3.000
ISH N9 CA1 HA1 109.500 3.000
ISH N9 CA1 HA1A 109.500 3.000
ISH N9 CA1 CB1 109.500 3.000
ISH HA1 CA1 HA1A 107.900 3.000
ISH HA1 CA1 CB1 109.470 3.000
ISH HA1A CA1 CB1 109.470 3.000
ISH CA1 CB1 HB1 109.470 3.000
ISH CA1 CB1 HB1A 109.470 3.000
ISH CA1 CB1 CG1 111.000 3.000
ISH HB1 CB1 HB1A 107.900 3.000
ISH HB1 CB1 CG1 109.470 3.000
ISH HB1A CB1 CG1 109.470 3.000
ISH CB1 CG1 HG1 109.470 3.000
ISH CB1 CG1 HG1A 109.470 3.000
ISH CB1 CG1 NP2 109.470 3.000
ISH HG1 CG1 HG1A 107.900 3.000
ISH HG1 CG1 NP2 109.470 3.000
ISH HG1A CG1 NP2 109.470 3.000
ISH CG1 NP2 CE1 109.470 3.000
ISH CG1 NP2 CD1 109.470 3.000
ISH CE1 NP2 CD1 109.470 3.000
ISH NP2 CE1 HE1B 109.470 3.000
ISH NP2 CE1 HE1A 109.470 3.000
ISH NP2 CE1 HE1 109.470 3.000
ISH HE1B CE1 HE1A 109.470 3.000
ISH HE1B CE1 HE1 109.470 3.000
ISH HE1A CE1 HE1 109.470 3.000
ISH NP2 CD1 HD1B 109.470 3.000
ISH NP2 CD1 HD1A 109.470 3.000
ISH NP2 CD1 HD1 109.470 3.000
ISH HD1B CD1 HD1A 109.470 3.000
ISH HD1B CD1 HD1 109.470 3.000
ISH HD1A CD1 HD1 109.470 3.000
ISH N9 C4 C5 120.000 3.000
ISH N9 C4 C3 108.000 3.000
ISH C5 C4 C3 120.000 3.000
ISH C4 C5 C10 120.000 3.000
ISH C4 C5 C6 120.000 3.000
ISH C10 C5 C6 120.000 3.000
ISH C5 C10 H10 109.470 3.000
ISH C5 C10 H10A 109.470 3.000
ISH C5 C10 C11 109.470 3.000
ISH H10 C10 H10A 107.900 3.000
ISH H10 C10 C11 109.470 3.000
ISH H10A C10 C11 109.470 3.000
ISH C10 C11 H11 108.340 3.000
ISH C10 C11 CA2 109.470 3.000
ISH C10 C11 O12 109.470 3.000
ISH H11 C11 CA2 108.340 3.000
ISH H11 C11 O12 109.470 3.000
ISH CA2 C11 O12 109.470 3.000
ISH C11 CA2 HA2 109.470 3.000
ISH C11 CA2 HA2A 109.470 3.000
ISH C11 CA2 NP3 109.500 3.000
ISH HA2 CA2 HA2A 107.900 3.000
ISH HA2 CA2 NP3 109.470 3.000
ISH HA2A CA2 NP3 109.470 3.000
ISH CA2 NP3 CG3 109.470 3.000
ISH CA2 NP3 CG2 109.470 3.000
ISH CG3 NP3 CG2 109.470 3.000
ISH NP3 CG3 HG3B 109.470 3.000
ISH NP3 CG3 HG3A 109.470 3.000
ISH NP3 CG3 HG3 109.470 3.000
ISH HG3B CG3 HG3A 109.470 3.000
ISH HG3B CG3 HG3 109.470 3.000
ISH HG3A CG3 HG3 109.470 3.000
ISH NP3 CG2 HG2B 109.470 3.000
ISH NP3 CG2 HG2A 109.470 3.000
ISH NP3 CG2 HG2 109.470 3.000
ISH HG2B CG2 HG2A 109.470 3.000
ISH HG2B CG2 HG2 109.470 3.000
ISH HG2A CG2 HG2 109.470 3.000
ISH C11 O12 C6 120.000 3.000
ISH O12 C6 C1 120.000 3.000
ISH O12 C6 C5 120.000 3.000
ISH C1 C6 C5 120.000 3.000
ISH C6 C1 H1 120.000 3.000
ISH C6 C1 C2 120.000 3.000
ISH H1 C1 C2 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
ISH CONST_1 HNPA NP1 C8 N9 179.988 0.000 0
ISH CONST_2 NP1 C8 N7 C3 180.000 0.000 0
ISH CONST_3 C8 N7 C3 C2 180.000 0.000 0
ISH CONST_4 N7 C3 C4 N9 0.000 0.000 0
ISH CONST_5 N7 C3 C2 C1 180.000 0.000 0
ISH CONST_6 NP1 C8 N9 C4 180.000 0.000 0
ISH var_1 C8 N9 CA1 CB1 -90.046 20.000 1
ISH var_2 N9 CA1 CB1 CG1 -179.979 20.000 3
ISH var_3 CA1 CB1 CG1 NP2 179.969 20.000 3
ISH var_4 CB1 CG1 NP2 CD1 169.961 20.000 1
ISH var_5 CG1 NP2 CE1 HE1 176.039 20.000 1
ISH var_6 CG1 NP2 CD1 HD1 60.085 20.000 1
ISH CONST_7 C8 N9 C4 C5 180.000 0.000 0
ISH CONST_8 N9 C4 C5 C10 0.000 0.000 0
ISH CONST_9 C4 C5 C6 O12 180.000 0.000 0
ISH var_7 C4 C5 C10 C11 150.000 20.000 2
ISH var_8 C5 C10 C11 O12 30.000 20.000 3
ISH var_9 C10 C11 CA2 NP3 179.989 20.000 3
ISH var_10 C11 CA2 NP3 CG2 170.006 20.000 1
ISH var_11 CA2 NP3 CG3 HG3 59.954 20.000 1
ISH var_12 CA2 NP3 CG2 HG2 -59.985 20.000 1
ISH var_13 C10 C11 O12 C6 -30.000 20.000 1
ISH var_14 C11 O12 C6 C1 -150.000 20.000 1
ISH CONST_10 O12 C6 C1 C2 180.000 0.000 0
ISH CONST_11 C6 C1 C2 C3 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
ISH chir_01 C11 C10 O12 CA2 negativ
ISH chir_02 NP2 CD1 CE1 CG1 negativ
ISH chir_03 NP3 CA2 CG2 CG3 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
ISH plan-1 C1 0.020
ISH plan-1 C2 0.020
ISH plan-1 C6 0.020
ISH plan-1 H1 0.020
ISH plan-1 C5 0.020
ISH plan-1 C3 0.020
ISH plan-1 H2 0.020
ISH plan-1 C4 0.020
ISH plan-1 N7 0.020
ISH plan-1 C8 0.020
ISH plan-1 N9 0.020
ISH plan-1 C10 0.020
ISH plan-1 O12 0.020
ISH plan-1 NP1 0.020
ISH plan-1 CA1 0.020
ISH plan-1 HNP1 0.020
ISH plan-1 HNPA 0.020
ISH plan-2 NP1 0.020
ISH plan-2 C8 0.020
ISH plan-2 HNP1 0.020
ISH plan-2 HNPA 0.020
# ------------------------------------------------------
|
