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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
DMC DMC '3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-' non-polymer 36 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMC
#
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
DMC OXT O OC -0.500 0.000 0.000 0.000
DMC C C C 0.000 -1.065 0.483 0.443
DMC O O OC -0.500 -1.036 1.301 1.390
DMC CA C C 0.000 -2.305 0.107 -0.127
DMC CB2 C CH3 0.000 -2.342 -0.877 -1.267
DMC HB23 H H 0.000 -3.002 -1.671 -1.028
DMC HB22 H H 0.000 -2.680 -0.390 -2.145
DMC HB21 H H 0.000 -1.370 -1.265 -1.432
DMC CB1 C C1 0.000 -3.457 0.630 0.352
DMC HB1 H H 0.000 -3.446 1.225 1.249
DMC CG C CR6 0.000 -4.721 0.386 -0.351
DMC CD2 C CR16 0.000 -4.751 0.348 -1.751
DMC HD2 H H 0.000 -3.839 0.497 -2.316
DMC CE2 C CR16 0.000 -5.927 0.124 -2.403
DMC HE2 H H 0.000 -5.945 0.096 -3.486
DMC CZ C CR6 0.000 -7.105 -0.071 -1.685
DMC N N N 0.000 -8.299 -0.299 -2.361
DMC CH2 C CH2 0.000 -9.561 -0.357 -1.621
DMC HH21 H H 0.000 -10.375 -0.015 -2.264
DMC HH22 H H 0.000 -9.497 0.288 -0.742
DMC CM2 C CH3 0.000 -9.828 -1.797 -1.180
DMC HM23 H H 0.000 -9.892 -2.425 -2.032
DMC HM22 H H 0.000 -9.038 -2.132 -0.557
DMC HM21 H H 0.000 -10.741 -1.842 -0.643
DMC CH1 C CH2 0.000 -8.294 -0.482 -3.815
DMC HH11 H H 0.000 -9.116 -1.141 -4.101
DMC HH12 H H 0.000 -7.346 -0.931 -4.121
DMC CM1 C CH3 0.000 -8.462 0.875 -4.500
DMC HM13 H H 0.000 -9.381 1.312 -4.204
DMC HM12 H H 0.000 -7.664 1.516 -4.223
DMC HM11 H H 0.000 -8.459 0.746 -5.552
DMC CE1 C CR16 0.000 -7.094 -0.031 -0.296
DMC HE1 H H 0.000 -8.013 -0.174 0.258
DMC CD1 C CR6 0.000 -5.907 0.192 0.378
DMC OH O OH1 0.000 -5.890 0.227 1.733
DMC HO H H 0.000 -6.046 1.132 2.033
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
DMC OXT n/a C START
DMC C OXT CA .
DMC O C . .
DMC CA C CB1 .
DMC CB2 CA HB21 .
DMC HB23 CB2 . .
DMC HB22 CB2 . .
DMC HB21 CB2 . .
DMC CB1 CA CG .
DMC HB1 CB1 . .
DMC CG CB1 CD2 .
DMC CD2 CG CE2 .
DMC HD2 CD2 . .
DMC CE2 CD2 CZ .
DMC HE2 CE2 . .
DMC CZ CE2 CE1 .
DMC N CZ CH1 .
DMC CH2 N CM2 .
DMC HH21 CH2 . .
DMC HH22 CH2 . .
DMC CM2 CH2 HM21 .
DMC HM23 CM2 . .
DMC HM22 CM2 . .
DMC HM21 CM2 . .
DMC CH1 N CM1 .
DMC HH11 CH1 . .
DMC HH12 CH1 . .
DMC CM1 CH1 HM11 .
DMC HM13 CM1 . .
DMC HM12 CM1 . .
DMC HM11 CM1 . .
DMC CE1 CZ CD1 .
DMC HE1 CE1 . .
DMC CD1 CE1 OH .
DMC OH CD1 HO .
DMC HO OH . END
DMC CG CD1 . 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
DMC O C deloc 1.250 0.020
DMC CA C single 1.460 0.020
DMC C OXT deloc 1.250 0.020
DMC CB1 CA double 1.340 0.020
DMC CB2 CA single 1.500 0.020
DMC CG CB1 single 1.480 0.020
DMC HB1 CB1 single 1.077 0.020
DMC HB21 CB2 single 1.059 0.020
DMC HB22 CB2 single 1.059 0.020
DMC HB23 CB2 single 1.059 0.020
DMC CG CD1 double 1.487 0.020
DMC CD2 CG single 1.390 0.020
DMC CD1 CE1 single 1.390 0.020
DMC OH CD1 single 1.362 0.020
DMC CE1 CZ double 1.390 0.020
DMC HE1 CE1 single 1.083 0.020
DMC CZ CE2 single 1.390 0.020
DMC N CZ single 1.400 0.020
DMC CE2 CD2 double 1.390 0.020
DMC HE2 CE2 single 1.083 0.020
DMC HD2 CD2 single 1.083 0.020
DMC HO OH single 0.967 0.020
DMC CH1 N single 1.455 0.020
DMC CH2 N single 1.455 0.020
DMC CM1 CH1 single 1.513 0.020
DMC HH11 CH1 single 1.092 0.020
DMC HH12 CH1 single 1.092 0.020
DMC CM2 CH2 single 1.513 0.020
DMC HH21 CH2 single 1.092 0.020
DMC HH22 CH2 single 1.092 0.020
DMC HM11 CM1 single 1.059 0.020
DMC HM12 CM1 single 1.059 0.020
DMC HM13 CM1 single 1.059 0.020
DMC HM21 CM2 single 1.059 0.020
DMC HM22 CM2 single 1.059 0.020
DMC HM23 CM2 single 1.059 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
DMC OXT C O 123.000 3.000
DMC OXT C CA 120.000 3.000
DMC O C CA 120.000 3.000
DMC C CA CB2 120.000 3.000
DMC C CA CB1 120.000 3.000
DMC CB2 CA CB1 120.000 3.000
DMC CA CB2 HB23 109.470 3.000
DMC CA CB2 HB22 109.470 3.000
DMC CA CB2 HB21 109.470 3.000
DMC HB23 CB2 HB22 109.470 3.000
DMC HB23 CB2 HB21 109.470 3.000
DMC HB22 CB2 HB21 109.470 3.000
DMC CA CB1 HB1 120.000 3.000
DMC CA CB1 CG 120.000 3.000
DMC HB1 CB1 CG 120.000 3.000
DMC CB1 CG CD2 120.000 3.000
DMC CB1 CG CD1 120.000 3.000
DMC CD2 CG CD1 120.000 3.000
DMC CG CD2 HD2 120.000 3.000
DMC CG CD2 CE2 120.000 3.000
DMC HD2 CD2 CE2 120.000 3.000
DMC CD2 CE2 HE2 120.000 3.000
DMC CD2 CE2 CZ 120.000 3.000
DMC HE2 CE2 CZ 120.000 3.000
DMC CE2 CZ N 120.000 3.000
DMC CE2 CZ CE1 120.000 3.000
DMC N CZ CE1 120.000 3.000
DMC CZ N CH2 120.000 3.000
DMC CZ N CH1 120.000 3.000
DMC CH2 N CH1 120.000 3.000
DMC N CH2 HH21 109.470 3.000
DMC N CH2 HH22 109.470 3.000
DMC N CH2 CM2 109.500 3.000
DMC HH21 CH2 HH22 107.900 3.000
DMC HH21 CH2 CM2 109.470 3.000
DMC HH22 CH2 CM2 109.470 3.000
DMC CH2 CM2 HM23 109.470 3.000
DMC CH2 CM2 HM22 109.470 3.000
DMC CH2 CM2 HM21 109.470 3.000
DMC HM23 CM2 HM22 109.470 3.000
DMC HM23 CM2 HM21 109.470 3.000
DMC HM22 CM2 HM21 109.470 3.000
DMC N CH1 HH11 109.470 3.000
DMC N CH1 HH12 109.470 3.000
DMC N CH1 CM1 109.500 3.000
DMC HH11 CH1 HH12 107.900 3.000
DMC HH11 CH1 CM1 109.470 3.000
DMC HH12 CH1 CM1 109.470 3.000
DMC CH1 CM1 HM13 109.470 3.000
DMC CH1 CM1 HM12 109.470 3.000
DMC CH1 CM1 HM11 109.470 3.000
DMC HM13 CM1 HM12 109.470 3.000
DMC HM13 CM1 HM11 109.470 3.000
DMC HM12 CM1 HM11 109.470 3.000
DMC CZ CE1 HE1 120.000 3.000
DMC CZ CE1 CD1 120.000 3.000
DMC HE1 CE1 CD1 120.000 3.000
DMC CE1 CD1 OH 120.000 3.000
DMC CE1 CD1 CG 120.000 3.000
DMC OH CD1 CG 120.000 3.000
DMC CD1 OH HO 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
DMC var_1 OXT C CA CB1 -179.978 20.000 1
DMC var_2 C CA CB2 HB21 6.583 20.000 1
DMC CONST_1 C CA CB1 CG 171.646 0.000 0
DMC var_3 CA CB1 CG CD2 -37.125 20.000 1
DMC CONST_2 CB1 CG CD1 CE1 180.000 0.000 0
DMC CONST_3 CB1 CG CD2 CE2 180.000 0.000 0
DMC CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
DMC CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
DMC var_4 CE2 CZ N CH1 6.815 20.000 1
DMC var_5 CZ N CH2 CM2 -89.774 20.000 1
DMC var_6 N CH2 CM2 HM21 179.937 20.000 3
DMC var_7 CZ N CH1 CM1 -90.066 20.000 1
DMC var_8 N CH1 CM1 HM11 -179.982 20.000 3
DMC CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
DMC CONST_7 CZ CE1 CD1 OH 180.000 0.000 0
DMC var_9 CE1 CD1 OH HO -89.770 20.000 1
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
DMC plan-1 C 0.020
DMC plan-1 O 0.020
DMC plan-1 CA 0.020
DMC plan-1 OXT 0.020
DMC plan-2 CA 0.020
DMC plan-2 C 0.020
DMC plan-2 CB1 0.020
DMC plan-2 CB2 0.020
DMC plan-2 CG 0.020
DMC plan-2 HB1 0.020
DMC plan-3 CG 0.020
DMC plan-3 CB1 0.020
DMC plan-3 CD1 0.020
DMC plan-3 CD2 0.020
DMC plan-3 CE1 0.020
DMC plan-3 CZ 0.020
DMC plan-3 CE2 0.020
DMC plan-3 OH 0.020
DMC plan-3 HE1 0.020
DMC plan-3 N 0.020
DMC plan-3 HE2 0.020
DMC plan-3 HD2 0.020
DMC plan-3 HB1 0.020
DMC plan-4 N 0.020
DMC plan-4 CZ 0.020
DMC plan-4 CH1 0.020
DMC plan-4 CH2 0.020
# ------------------------------------------------------
|
