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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
SM2 SM2 '(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-C' non-polymer 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SM2
#
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
SM2 OAV O OC -0.500 0.000 0.000 0.000
SM2 CAU C C 0.000 -1.127 -0.542 -0.037
SM2 OAW O OC -0.500 -1.220 -1.787 -0.104
SM2 CAR C CR6 0.000 -2.348 0.290 0.001
SM2 CAQ C CR16 0.000 -3.607 -0.311 -0.034
SM2 HAQ H H 0.000 -3.692 -1.390 -0.084
SM2 CAS C CR16 0.000 -2.247 1.679 0.078
SM2 HAS H H 0.000 -1.273 2.152 0.109
SM2 CAN C CR16 0.000 -3.390 2.450 0.113
SM2 HAN H H 0.000 -3.313 3.528 0.173
SM2 CAM C CR16 0.000 -4.635 1.848 0.071
SM2 HAM H H 0.000 -5.530 2.458 0.099
SM2 CAL C CR6 0.000 -4.742 0.470 -0.005
SM2 CAK C CH1 0.000 -6.103 -0.176 -0.049
SM2 HAK H H 0.000 -6.045 -1.114 -0.619
SM2 B B B 0.000 -6.584 -0.481 1.415
SM2 OAO O OH1 0.000 -6.865 -1.818 1.805
SM2 HAO H H 0.000 -6.753 -2.505 1.160
SM2 OAT O OH1 0.000 -6.738 0.577 2.347
SM2 HAT H H 0.000 -6.542 1.460 2.058
SM2 NAJ N NH1 0.000 -7.053 0.730 -0.695
SM2 HAJ H H 0.000 -6.926 1.729 -0.624
SM2 CAH C C 0.000 -8.098 0.230 -1.385
SM2 OAI O O 0.000 -8.250 -0.969 -1.469
SM2 CAG C CH2 0.000 -9.077 1.162 -2.050
SM2 HAG1 H H 0.000 -8.551 1.782 -2.779
SM2 HAG2 H H 0.000 -9.539 1.803 -1.295
SM2 CAE C CR5 0.000 -10.142 0.357 -2.748
SM2 CAF C CR15 0.000 -11.327 -0.091 -2.266
SM2 HAF H H 0.000 -11.618 0.117 -1.244
SM2 SAD S S2 0.000 -10.167 -0.261 -4.423
SM2 CAB C CR15 0.000 -11.759 -1.068 -4.369
SM2 HAB H H 0.000 -12.273 -1.617 -5.149
SM2 CAC C CR15 0.000 -12.158 -0.817 -3.099
SM2 HAC H H 0.000 -13.114 -1.179 -2.741
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
SM2 OAV n/a CAU START
SM2 CAU OAV CAR .
SM2 OAW CAU . .
SM2 CAR CAU CAS .
SM2 CAQ CAR HAQ .
SM2 HAQ CAQ . .
SM2 CAS CAR CAN .
SM2 HAS CAS . .
SM2 CAN CAS CAM .
SM2 HAN CAN . .
SM2 CAM CAN CAL .
SM2 HAM CAM . .
SM2 CAL CAM CAK .
SM2 CAK CAL NAJ .
SM2 HAK CAK . .
SM2 B CAK OAT .
SM2 OAO B HAO .
SM2 HAO OAO . .
SM2 OAT B HAT .
SM2 HAT OAT . .
SM2 NAJ CAK CAH .
SM2 HAJ NAJ . .
SM2 CAH NAJ CAG .
SM2 OAI CAH . .
SM2 CAG CAH CAE .
SM2 HAG1 CAG . .
SM2 HAG2 CAG . .
SM2 CAE CAG SAD .
SM2 CAF CAE HAF .
SM2 HAF CAF . .
SM2 SAD CAE CAB .
SM2 CAB SAD CAC .
SM2 HAB CAB . .
SM2 CAC CAB HAC .
SM2 HAC CAC . END
SM2 CAF CAC . ADD
SM2 CAL CAQ . 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
SM2 CAF CAC single 1.380 0.020
SM2 CAF CAE double 1.387 0.020
SM2 HAF CAF single 1.083 0.020
SM2 CAC CAB double 1.380 0.020
SM2 HAC CAC single 1.083 0.020
SM2 CAB SAD single 1.745 0.020
SM2 HAB CAB single 1.083 0.020
SM2 SAD CAE single 1.745 0.020
SM2 CAE CAG single 1.510 0.020
SM2 CAG CAH single 1.510 0.020
SM2 HAG1 CAG single 1.092 0.020
SM2 HAG2 CAG single 1.092 0.020
SM2 OAI CAH double 1.220 0.020
SM2 CAH NAJ single 1.330 0.020
SM2 NAJ CAK single 1.450 0.020
SM2 HAJ NAJ single 1.010 0.020
SM2 B CAK single 1.600 0.020
SM2 CAK CAL single 1.480 0.020
SM2 HAK CAK single 1.099 0.020
SM2 OAT B single 1.535 0.020
SM2 OAO B single 1.535 0.020
SM2 HAT OAT single 0.967 0.020
SM2 HAO OAO single 0.967 0.020
SM2 CAL CAQ double 1.390 0.020
SM2 CAL CAM single 1.390 0.020
SM2 CAQ CAR single 1.390 0.020
SM2 HAQ CAQ single 1.083 0.020
SM2 CAM CAN double 1.390 0.020
SM2 HAM CAM single 1.083 0.020
SM2 CAN CAS single 1.390 0.020
SM2 HAN CAN single 1.083 0.020
SM2 CAS CAR double 1.390 0.020
SM2 HAS CAS single 1.083 0.020
SM2 CAR CAU single 1.500 0.020
SM2 OAW CAU deloc 1.250 0.020
SM2 CAU OAV deloc 1.250 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
SM2 OAV CAU OAW 123.000 3.000
SM2 OAV CAU CAR 120.000 3.000
SM2 OAW CAU CAR 120.000 3.000
SM2 CAU CAR CAQ 120.000 3.000
SM2 CAU CAR CAS 120.000 3.000
SM2 CAQ CAR CAS 120.000 3.000
SM2 CAR CAQ HAQ 120.000 3.000
SM2 CAR CAQ CAL 120.000 3.000
SM2 HAQ CAQ CAL 120.000 3.000
SM2 CAR CAS HAS 120.000 3.000
SM2 CAR CAS CAN 120.000 3.000
SM2 HAS CAS CAN 120.000 3.000
SM2 CAS CAN HAN 120.000 3.000
SM2 CAS CAN CAM 120.000 3.000
SM2 HAN CAN CAM 120.000 3.000
SM2 CAN CAM HAM 120.000 3.000
SM2 CAN CAM CAL 120.000 3.000
SM2 HAM CAM CAL 120.000 3.000
SM2 CAM CAL CAK 120.000 3.000
SM2 CAM CAL CAQ 120.000 3.000
SM2 CAK CAL CAQ 120.000 3.000
SM2 CAL CAK HAK 109.470 3.000
SM2 CAL CAK B 109.500 3.000
SM2 CAL CAK NAJ 109.470 3.000
SM2 HAK CAK B 109.470 3.000
SM2 HAK CAK NAJ 108.550 3.000
SM2 B CAK NAJ 109.500 3.000
SM2 CAK B OAO 120.000 3.000
SM2 CAK B OAT 120.000 3.000
SM2 OAO B OAT 120.000 3.000
SM2 B OAO HAO 120.000 3.000
SM2 B OAT HAT 120.000 3.000
SM2 CAK NAJ HAJ 118.500 3.000
SM2 CAK NAJ CAH 121.500 3.000
SM2 HAJ NAJ CAH 120.000 3.000
SM2 NAJ CAH OAI 123.000 3.000
SM2 NAJ CAH CAG 116.500 3.000
SM2 OAI CAH CAG 120.500 3.000
SM2 CAH CAG HAG1 109.470 3.000
SM2 CAH CAG HAG2 109.470 3.000
SM2 CAH CAG CAE 109.500 3.000
SM2 HAG1 CAG HAG2 107.900 3.000
SM2 HAG1 CAG CAE 109.470 3.000
SM2 HAG2 CAG CAE 109.470 3.000
SM2 CAG CAE CAF 126.000 3.000
SM2 CAG CAE SAD 108.000 3.000
SM2 CAF CAE SAD 108.000 3.000
SM2 CAE CAF HAF 126.000 3.000
SM2 CAE CAF CAC 108.000 3.000
SM2 HAF CAF CAC 126.000 3.000
SM2 CAE SAD CAB 98.080 3.000
SM2 SAD CAB HAB 108.000 3.000
SM2 SAD CAB CAC 108.000 3.000
SM2 HAB CAB CAC 126.000 3.000
SM2 CAB CAC HAC 126.000 3.000
SM2 CAB CAC CAF 108.000 3.000
SM2 HAC CAC CAF 126.000 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
SM2 var_1 OAV CAU CAR CAS 0.021 20.000 1
SM2 CONST_1 CAU CAR CAQ CAL 180.000 0.000 0
SM2 CONST_2 CAU CAR CAS CAN 180.000 0.000 0
SM2 CONST_3 CAR CAS CAN CAM 0.000 0.000 0
SM2 CONST_4 CAS CAN CAM CAL 0.000 0.000 0
SM2 CONST_5 CAN CAM CAL CAK 180.000 0.000 0
SM2 CONST_6 CAM CAL CAQ CAR 0.000 0.000 0
SM2 var_2 CAM CAL CAK NAJ 29.956 20.000 1
SM2 var_3 CAL CAK B OAT 59.993 20.000 1
SM2 var_4 CAK B OAO HAO -0.047 20.000 1
SM2 var_5 CAK B OAT HAT -0.009 20.000 1
SM2 var_6 CAL CAK NAJ CAH 149.986 20.000 3
SM2 CONST_7 CAK NAJ CAH CAG 180.000 0.000 0
SM2 var_7 NAJ CAH CAG CAE -179.973 20.000 3
SM2 var_8 CAH CAG CAE SAD -89.967 20.000 2
SM2 CONST_8 CAG CAE CAF CAC 180.000 0.000 0
SM2 CONST_9 CAE CAF CAC CAB 0.000 0.000 0
SM2 CONST_10 CAG CAE SAD CAB 180.000 0.000 0
SM2 CONST_11 CAE SAD CAB CAC 0.000 0.000 0
SM2 CONST_12 SAD CAB CAC CAF 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
SM2 chir_01 CAK NAJ B CAL 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
SM2 plan-1 CAF 0.020
SM2 plan-1 CAC 0.020
SM2 plan-1 CAE 0.020
SM2 plan-1 HAF 0.020
SM2 plan-1 CAB 0.020
SM2 plan-1 SAD 0.020
SM2 plan-1 HAC 0.020
SM2 plan-1 HAB 0.020
SM2 plan-1 CAG 0.020
SM2 plan-2 CAH 0.020
SM2 plan-2 CAG 0.020
SM2 plan-2 OAI 0.020
SM2 plan-2 NAJ 0.020
SM2 plan-2 HAJ 0.020
SM2 plan-3 NAJ 0.020
SM2 plan-3 CAH 0.020
SM2 plan-3 CAK 0.020
SM2 plan-3 HAJ 0.020
SM2 plan-4 CAL 0.020
SM2 plan-4 CAK 0.020
SM2 plan-4 CAQ 0.020
SM2 plan-4 CAM 0.020
SM2 plan-4 CAN 0.020
SM2 plan-4 CAS 0.020
SM2 plan-4 CAR 0.020
SM2 plan-4 HAQ 0.020
SM2 plan-4 HAM 0.020
SM2 plan-4 HAN 0.020
SM2 plan-4 HAS 0.020
SM2 plan-4 CAU 0.020
SM2 plan-5 CAU 0.020
SM2 plan-5 CAR 0.020
SM2 plan-5 OAW 0.020
SM2 plan-5 OAV 0.020
# ------------------------------------------------------
|
