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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
SM4 SM4 '"(1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SM4
#
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
SM4 OAI O O 0.000 0.000 0.000 0.000
SM4 CAH C C 0.000 -0.027 -1.137 -0.459
SM4 CAG C CH2 0.000 0.992 -2.152 -0.005
SM4 HAG1 H H 0.000 0.685 -3.176 -0.228
SM4 HAG2 H H 0.000 1.217 -2.064 1.060
SM4 CAE C CR5 0.000 2.218 -1.808 -0.808
SM4 SAD S S2 0.000 3.695 -1.826 0.061
SM4 CAB C CR15 0.000 4.652 -1.363 -1.314
SM4 HAB H H 0.000 5.726 -1.220 -1.327
SM4 CAC C CR15 0.000 3.788 -1.209 -2.397
SM4 HAC H H 0.000 4.142 -0.927 -3.381
SM4 CAF C CR15 0.000 2.445 -1.441 -2.132
SM4 HAF H H 0.000 1.661 -1.348 -2.873
SM4 N N NH1 0.000 -0.875 -1.591 -1.392
SM4 HN H H 0.000 -0.790 -2.552 -1.692
SM4 CAK C CH1 0.000 -1.916 -0.766 -1.994
SM4 HAK H H 0.000 -2.479 -0.236 -1.213
SM4 B B B 0.000 -2.916 -1.643 -2.904
SM4 OAO O OH1 0.000 -2.307 -2.882 -3.553
SM4 HOAO H H 0.000 -2.395 -3.019 -4.505
SM4 OAT O OH1 0.000 -3.832 -0.872 -3.873
SM4 HOAT H H 0.000 -3.914 0.090 -3.802
SM4 CAL C CR6 0.000 -1.216 0.206 -2.870
SM4 CAQ C CR16 0.000 -0.300 -0.234 -3.844
SM4 HAQ H H 0.000 -0.100 -1.292 -3.956
SM4 CAM C CR16 0.000 -1.480 1.559 -2.717
SM4 HAM H H 0.000 -2.189 1.896 -1.971
SM4 CAN C CR16 0.000 -0.829 2.479 -3.529
SM4 HAN H H 0.000 -1.028 3.537 -3.412
SM4 CAS C CR16 0.000 0.081 2.047 -4.494
SM4 HAS H H 0.000 0.583 2.776 -5.117
SM4 CAR C CR6 0.000 0.355 0.689 -4.669
SM4 CAU C C1 0.000 1.328 0.242 -5.705
SM4 HAU H H 0.000 1.529 -0.809 -5.828
SM4 C21 C C1 0.000 1.956 1.131 -6.488
SM4 H21 H H 0.000 1.717 2.174 -6.365
SM4 C22 C C 0.000 2.962 0.759 -7.515
SM4 O24 O OC -0.500 3.787 -0.152 -7.280
SM4 O23 O OC -0.500 2.968 1.381 -8.600
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
SM4 OAI n/a CAH START
SM4 CAH OAI N .
SM4 CAG CAH CAE .
SM4 HAG1 CAG . .
SM4 HAG2 CAG . .
SM4 CAE CAG SAD .
SM4 SAD CAE CAB .
SM4 CAB SAD CAC .
SM4 HAB CAB . .
SM4 CAC CAB CAF .
SM4 HAC CAC . .
SM4 CAF CAC HAF .
SM4 HAF CAF . .
SM4 N CAH CAK .
SM4 HN N . .
SM4 CAK N CAL .
SM4 HAK CAK . .
SM4 B CAK OAT .
SM4 OAO B HOAO .
SM4 HOAO OAO . .
SM4 OAT B HOAT .
SM4 HOAT OAT . .
SM4 CAL CAK CAM .
SM4 CAQ CAL HAQ .
SM4 HAQ CAQ . .
SM4 CAM CAL CAN .
SM4 HAM CAM . .
SM4 CAN CAM CAS .
SM4 HAN CAN . .
SM4 CAS CAN CAR .
SM4 HAS CAS . .
SM4 CAR CAS CAU .
SM4 CAU CAR C21 .
SM4 HAU CAU . .
SM4 C21 CAU C22 .
SM4 H21 C21 . .
SM4 C22 C21 O23 .
SM4 O24 C22 . .
SM4 O23 C22 . END
SM4 CAR CAQ . ADD
SM4 CAE CAF . 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
SM4 O24 C22 deloc 1.250 0.020
SM4 O23 C22 deloc 1.250 0.020
SM4 C22 C21 single 1.475 0.020
SM4 C21 CAU double 1.330 0.020
SM4 H21 C21 single 1.077 0.020
SM4 CAU CAR single 1.480 0.020
SM4 HAU CAU single 1.077 0.020
SM4 CAR CAS double 1.390 0.020
SM4 CAR CAQ single 1.390 0.020
SM4 CAQ CAL double 1.390 0.020
SM4 HAQ CAQ single 1.083 0.020
SM4 CAS CAN single 1.390 0.020
SM4 HAS CAS single 1.083 0.020
SM4 CAN CAM double 1.390 0.020
SM4 HAN CAN single 1.083 0.020
SM4 CAM CAL single 1.390 0.020
SM4 HAM CAM single 1.083 0.020
SM4 CAL CAK single 1.480 0.020
SM4 B CAK single 1.600 0.020
SM4 CAK N single 1.450 0.020
SM4 HAK CAK single 1.099 0.020
SM4 OAT B single 1.535 0.020
SM4 OAO B single 1.535 0.020
SM4 HOAT OAT single 0.967 0.020
SM4 HOAO OAO single 0.967 0.020
SM4 N CAH single 1.330 0.020
SM4 HN N single 1.010 0.020
SM4 CAH OAI double 1.220 0.020
SM4 CAG CAH single 1.510 0.020
SM4 CAE CAG single 1.510 0.020
SM4 HAG1 CAG single 1.092 0.020
SM4 HAG2 CAG single 1.092 0.020
SM4 CAE CAF double 1.387 0.020
SM4 SAD CAE single 1.745 0.020
SM4 CAF CAC single 1.380 0.020
SM4 HAF CAF single 1.083 0.020
SM4 CAC CAB double 1.380 0.020
SM4 HAC CAC single 1.083 0.020
SM4 CAB SAD single 1.745 0.020
SM4 HAB CAB 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
SM4 OAI CAH CAG 120.500 3.000
SM4 OAI CAH N 123.000 3.000
SM4 CAG CAH N 116.500 3.000
SM4 CAH CAG HAG1 109.470 3.000
SM4 CAH CAG HAG2 109.470 3.000
SM4 CAH CAG CAE 109.500 3.000
SM4 HAG1 CAG HAG2 107.900 3.000
SM4 HAG1 CAG CAE 109.470 3.000
SM4 HAG2 CAG CAE 109.470 3.000
SM4 CAG CAE SAD 108.000 3.000
SM4 CAG CAE CAF 126.000 3.000
SM4 SAD CAE CAF 108.000 3.000
SM4 CAE SAD CAB 94.064 3.000
SM4 SAD CAB HAB 108.000 3.000
SM4 SAD CAB CAC 108.000 3.000
SM4 HAB CAB CAC 126.000 3.000
SM4 CAB CAC HAC 126.000 3.000
SM4 CAB CAC CAF 108.000 3.000
SM4 HAC CAC CAF 126.000 3.000
SM4 CAC CAF HAF 126.000 3.000
SM4 CAC CAF CAE 108.000 3.000
SM4 HAF CAF CAE 126.000 3.000
SM4 CAH N HN 120.000 3.000
SM4 CAH N CAK 121.500 3.000
SM4 HN N CAK 118.500 3.000
SM4 N CAK HAK 108.550 3.000
SM4 N CAK B 109.500 3.000
SM4 N CAK CAL 109.470 3.000
SM4 HAK CAK B 109.470 3.000
SM4 HAK CAK CAL 109.470 3.000
SM4 B CAK CAL 109.500 3.000
SM4 CAK B OAO 120.000 3.000
SM4 CAK B OAT 120.000 3.000
SM4 OAO B OAT 120.000 3.000
SM4 B OAO HOAO 120.000 3.000
SM4 B OAT HOAT 120.000 3.000
SM4 CAK CAL CAQ 120.000 3.000
SM4 CAK CAL CAM 120.000 3.000
SM4 CAQ CAL CAM 120.000 3.000
SM4 CAL CAQ HAQ 120.000 3.000
SM4 CAL CAQ CAR 120.000 3.000
SM4 HAQ CAQ CAR 120.000 3.000
SM4 CAL CAM HAM 120.000 3.000
SM4 CAL CAM CAN 120.000 3.000
SM4 HAM CAM CAN 120.000 3.000
SM4 CAM CAN HAN 120.000 3.000
SM4 CAM CAN CAS 120.000 3.000
SM4 HAN CAN CAS 120.000 3.000
SM4 CAN CAS HAS 120.000 3.000
SM4 CAN CAS CAR 120.000 3.000
SM4 HAS CAS CAR 120.000 3.000
SM4 CAS CAR CAU 120.000 3.000
SM4 CAS CAR CAQ 120.000 3.000
SM4 CAU CAR CAQ 120.000 3.000
SM4 CAR CAU HAU 120.000 3.000
SM4 CAR CAU C21 120.000 3.000
SM4 HAU CAU C21 120.000 3.000
SM4 CAU C21 H21 120.000 3.000
SM4 CAU C21 C22 120.000 3.000
SM4 H21 C21 C22 120.000 3.000
SM4 C21 C22 O24 120.000 3.000
SM4 C21 C22 O23 120.000 3.000
SM4 O24 C22 O23 123.000 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
SM4 var_1 OAI CAH CAG CAE -79.982 20.000 3
SM4 var_2 CAH CAG CAE SAD 136.920 20.000 2
SM4 CONST_1 CAG CAE CAF CAC 180.000 0.000 0
SM4 CONST_2 CAG CAE SAD CAB 180.000 0.000 0
SM4 CONST_3 CAE SAD CAB CAC 0.000 0.000 0
SM4 CONST_4 SAD CAB CAC CAF 0.000 0.000 0
SM4 CONST_5 CAB CAC CAF CAE 0.000 0.000 0
SM4 CONST_6 OAI CAH N CAK 0.000 0.000 0
SM4 var_3 CAH N CAK CAL 71.001 20.000 3
SM4 var_4 N CAK B OAT -164.957 20.000 1
SM4 var_5 CAK B OAO HOAO -127.412 20.000 1
SM4 var_6 CAK B OAT HOAT -11.530 20.000 1
SM4 var_7 N CAK CAL CAM -127.196 20.000 1
SM4 CONST_7 CAK CAL CAQ CAR 180.000 0.000 0
SM4 CONST_8 CAK CAL CAM CAN 180.000 0.000 0
SM4 CONST_9 CAL CAM CAN CAS 0.000 0.000 0
SM4 CONST_10 CAM CAN CAS CAR 0.000 0.000 0
SM4 CONST_11 CAN CAS CAR CAU 180.000 0.000 0
SM4 CONST_12 CAS CAR CAQ CAL 0.000 0.000 0
SM4 var_8 CAS CAR CAU C21 -0.053 20.000 1
SM4 CONST_13 CAR CAU C21 C22 178.291 0.000 0
SM4 var_9 CAU C21 C22 O23 141.614 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
SM4 chir_01 CAK CAL B N negativ
SM4 chir_02 B CAK OAT OAO 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
SM4 plan-1 C22 0.020
SM4 plan-1 O24 0.020
SM4 plan-1 O23 0.020
SM4 plan-1 C21 0.020
SM4 plan-1 H21 0.020
SM4 plan-2 C21 0.020
SM4 plan-2 C22 0.020
SM4 plan-2 CAU 0.020
SM4 plan-2 H21 0.020
SM4 plan-2 CAR 0.020
SM4 plan-2 HAU 0.020
SM4 plan-3 CAR 0.020
SM4 plan-3 CAU 0.020
SM4 plan-3 CAQ 0.020
SM4 plan-3 CAS 0.020
SM4 plan-3 CAN 0.020
SM4 plan-3 CAM 0.020
SM4 plan-3 CAL 0.020
SM4 plan-3 HAQ 0.020
SM4 plan-3 HAS 0.020
SM4 plan-3 HAN 0.020
SM4 plan-3 HAM 0.020
SM4 plan-3 CAK 0.020
SM4 plan-3 HAU 0.020
SM4 plan-4 N 0.020
SM4 plan-4 CAK 0.020
SM4 plan-4 CAH 0.020
SM4 plan-4 HN 0.020
SM4 plan-5 CAH 0.020
SM4 plan-5 N 0.020
SM4 plan-5 OAI 0.020
SM4 plan-5 CAG 0.020
SM4 plan-5 HN 0.020
SM4 plan-6 CAE 0.020
SM4 plan-6 CAG 0.020
SM4 plan-6 CAF 0.020
SM4 plan-6 SAD 0.020
SM4 plan-6 CAC 0.020
SM4 plan-6 CAB 0.020
SM4 plan-6 HAF 0.020
SM4 plan-6 HAC 0.020
SM4 plan-6 HAB 0.020
# ------------------------------------------------------
|
