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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
CGS CGS '"N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)S' non-polymer 50 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGS
#
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
CGS O47 O O 0.000 0.000 0.000 0.000
CGS C34 C C 0.000 -0.812 -0.900 0.040
CGS N35 N NH1 0.000 -0.570 -2.054 -0.612
CGS H49 H H 0.000 -1.245 -2.804 -0.577
CGS O48 O OH1 0.000 0.630 -2.215 -1.346
CGS H50 H H 0.000 0.809 -3.044 -1.818
CGS CA C CH1 0.000 -2.088 -0.728 0.822
CGS HA H H 0.000 -2.886 -1.324 0.356
CGS CB C CH1 0.000 -1.873 -1.200 2.261
CGS HB H H 0.000 -1.060 -0.619 2.719
CGS CG1 C CH3 0.000 -1.502 -2.684 2.261
CGS HG13 H H 0.000 -0.611 -2.827 1.705
CGS HG12 H H 0.000 -1.352 -3.012 3.257
CGS HG11 H H 0.000 -2.286 -3.245 1.819
CGS CG2 C CH3 0.000 -3.160 -0.995 3.062
CGS HG23 H H 0.000 -3.418 0.032 3.062
CGS HG22 H H 0.000 -3.945 -1.554 2.620
CGS HG21 H H 0.000 -3.013 -1.322 4.059
CGS N1 N N 0.000 -2.472 0.684 0.823
CGS S4 S ST 0.000 -3.909 1.152 0.145
CGS O32 O OS 0.000 -4.236 2.396 0.750
CGS O33 O OS 0.000 -4.733 -0.005 0.149
CGS C17 C CR6 0.000 -3.598 1.511 -1.551
CGS CE1 C CR16 0.000 -3.241 2.792 -1.931
CGS HE1 H H 0.000 -3.158 3.574 -1.186
CGS CD1 C CR16 0.000 -2.991 3.075 -3.260
CGS HD1 H H 0.000 -2.702 4.076 -3.556
CGS C20 C CR6 0.000 -3.110 2.076 -4.215
CGS O27 O O2 0.000 -2.871 2.354 -5.524
CGS COM C CH3 0.000 -2.528 3.740 -5.596
CGS HOM3 H H 0.000 -3.333 4.323 -5.229
CGS HOM2 H H 0.000 -1.666 3.922 -5.008
CGS HOM1 H H 0.000 -2.331 4.004 -6.602
CGS CD2 C CR16 0.000 -3.470 0.794 -3.831
CGS HD2 H H 0.000 -3.561 0.011 -4.574
CGS CE2 C CR16 0.000 -3.713 0.514 -2.500
CGS HE2 H H 0.000 -3.994 -0.488 -2.201
CGS CC C CH2 0.000 -1.588 1.684 1.425
CGS HC1 H H 0.000 -1.751 2.650 0.942
CGS HC2 H H 0.000 -0.549 1.380 1.287
CGS C5 C CR6 0.000 -1.888 1.800 2.897
CGS CY C CR16 0.000 -2.938 2.584 3.337
CGS HY H H 0.000 -3.543 3.122 2.617
CGS N11 N NRD6 0.000 -3.211 2.685 4.623
CGS CZ C CR16 0.000 -2.493 2.059 5.536
CGS HZ H H 0.000 -2.745 2.171 6.583
CGS CE C CR16 0.000 -1.425 1.262 5.171
CGS HE H H 0.000 -0.840 0.751 5.925
CGS CD C CR16 0.000 -1.112 1.126 3.827
CGS HD H H 0.000 -0.280 0.508 3.511
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
CGS O47 n/a C34 START
CGS C34 O47 CA .
CGS N35 C34 O48 .
CGS H49 N35 . .
CGS O48 N35 H50 .
CGS H50 O48 . .
CGS CA C34 N1 .
CGS HA CA . .
CGS CB CA CG2 .
CGS HB CB . .
CGS CG1 CB HG11 .
CGS HG13 CG1 . .
CGS HG12 CG1 . .
CGS HG11 CG1 . .
CGS CG2 CB HG21 .
CGS HG23 CG2 . .
CGS HG22 CG2 . .
CGS HG21 CG2 . .
CGS N1 CA CC .
CGS S4 N1 C17 .
CGS O32 S4 . .
CGS O33 S4 . .
CGS C17 S4 CE1 .
CGS CE1 C17 CD1 .
CGS HE1 CE1 . .
CGS CD1 CE1 C20 .
CGS HD1 CD1 . .
CGS C20 CD1 CD2 .
CGS O27 C20 COM .
CGS COM O27 HOM1 .
CGS HOM3 COM . .
CGS HOM2 COM . .
CGS HOM1 COM . .
CGS CD2 C20 CE2 .
CGS HD2 CD2 . .
CGS CE2 CD2 HE2 .
CGS HE2 CE2 . .
CGS CC N1 C5 .
CGS HC1 CC . .
CGS HC2 CC . .
CGS C5 CC CY .
CGS CY C5 N11 .
CGS HY CY . .
CGS N11 CY CZ .
CGS CZ N11 CE .
CGS HZ CZ . .
CGS CE CZ CD .
CGS HE CE . .
CGS CD CE HD .
CGS HD CD . END
CGS C5 CD . ADD
CGS C17 CE2 . 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
CGS CC N1 single 1.455 0.020
CGS N1 CA single 1.455 0.020
CGS S4 N1 single 1.520 0.020
CGS C5 CC single 1.511 0.020
CGS HC1 CC single 1.092 0.020
CGS HC2 CC single 1.092 0.020
CGS CA C34 single 1.500 0.020
CGS CB CA single 1.524 0.020
CGS HA CA single 1.099 0.020
CGS C17 S4 single 1.595 0.020
CGS O32 S4 double 1.436 0.020
CGS O33 S4 double 1.436 0.020
CGS C5 CD double 1.390 0.020
CGS CY C5 single 1.390 0.020
CGS CD CE single 1.390 0.020
CGS HD CD single 1.083 0.020
CGS CE CZ double 1.390 0.020
CGS HE CE single 1.083 0.020
CGS CZ N11 single 1.337 0.020
CGS HZ CZ single 1.083 0.020
CGS N11 CY double 1.337 0.020
CGS HY CY single 1.083 0.020
CGS C17 CE2 double 1.390 0.020
CGS CE1 C17 single 1.390 0.020
CGS CE2 CD2 single 1.390 0.020
CGS HE2 CE2 single 1.083 0.020
CGS CD2 C20 double 1.390 0.020
CGS HD2 CD2 single 1.083 0.020
CGS C20 CD1 single 1.390 0.020
CGS O27 C20 single 1.370 0.020
CGS CD1 CE1 double 1.390 0.020
CGS HD1 CD1 single 1.083 0.020
CGS HE1 CE1 single 1.083 0.020
CGS COM O27 single 1.426 0.020
CGS HOM1 COM single 1.059 0.020
CGS HOM2 COM single 1.059 0.020
CGS HOM3 COM single 1.059 0.020
CGS N35 C34 single 1.330 0.020
CGS C34 O47 double 1.220 0.020
CGS O48 N35 single 1.392 0.020
CGS H49 N35 single 1.010 0.020
CGS CG2 CB single 1.524 0.020
CGS CG1 CB single 1.524 0.020
CGS HB CB single 1.099 0.020
CGS HG21 CG2 single 1.059 0.020
CGS HG22 CG2 single 1.059 0.020
CGS HG23 CG2 single 1.059 0.020
CGS HG11 CG1 single 1.059 0.020
CGS HG12 CG1 single 1.059 0.020
CGS HG13 CG1 single 1.059 0.020
CGS H50 O48 single 0.967 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
CGS O47 C34 N35 123.000 3.000
CGS O47 C34 CA 120.500 3.000
CGS N35 C34 CA 116.500 3.000
CGS C34 N35 H49 120.000 3.000
CGS C34 N35 O48 120.000 3.000
CGS H49 N35 O48 120.200 3.000
CGS N35 O48 H50 120.000 3.000
CGS C34 CA HA 108.810 3.000
CGS C34 CA CB 109.470 3.000
CGS C34 CA N1 111.600 3.000
CGS HA CA CB 108.340 3.000
CGS HA CA N1 109.470 3.000
CGS CB CA N1 105.000 3.000
CGS CA CB HB 108.340 3.000
CGS CA CB CG1 111.000 3.000
CGS CA CB CG2 111.000 3.000
CGS HB CB CG1 108.340 3.000
CGS HB CB CG2 108.340 3.000
CGS CG1 CB CG2 111.000 3.000
CGS CB CG1 HG13 109.470 3.000
CGS CB CG1 HG12 109.470 3.000
CGS CB CG1 HG11 109.470 3.000
CGS HG13 CG1 HG12 109.470 3.000
CGS HG13 CG1 HG11 109.470 3.000
CGS HG12 CG1 HG11 109.470 3.000
CGS CB CG2 HG23 109.470 3.000
CGS CB CG2 HG22 109.470 3.000
CGS CB CG2 HG21 109.470 3.000
CGS HG23 CG2 HG22 109.470 3.000
CGS HG23 CG2 HG21 109.470 3.000
CGS HG22 CG2 HG21 109.470 3.000
CGS CA N1 S4 120.000 3.000
CGS CA N1 CC 112.000 3.000
CGS S4 N1 CC 120.000 3.000
CGS N1 S4 O32 109.500 3.000
CGS N1 S4 O33 109.500 3.000
CGS N1 S4 C17 109.500 3.000
CGS O32 S4 O33 109.500 3.000
CGS O32 S4 C17 109.500 3.000
CGS O33 S4 C17 109.500 3.000
CGS S4 C17 CE1 120.000 3.000
CGS S4 C17 CE2 120.000 3.000
CGS CE1 C17 CE2 120.000 3.000
CGS C17 CE1 HE1 120.000 3.000
CGS C17 CE1 CD1 120.000 3.000
CGS HE1 CE1 CD1 120.000 3.000
CGS CE1 CD1 HD1 120.000 3.000
CGS CE1 CD1 C20 120.000 3.000
CGS HD1 CD1 C20 120.000 3.000
CGS CD1 C20 O27 120.000 3.000
CGS CD1 C20 CD2 120.000 3.000
CGS O27 C20 CD2 120.000 3.000
CGS C20 O27 COM 120.000 3.000
CGS O27 COM HOM3 109.470 3.000
CGS O27 COM HOM2 109.470 3.000
CGS O27 COM HOM1 109.470 3.000
CGS HOM3 COM HOM2 109.470 3.000
CGS HOM3 COM HOM1 109.470 3.000
CGS HOM2 COM HOM1 109.470 3.000
CGS C20 CD2 HD2 120.000 3.000
CGS C20 CD2 CE2 120.000 3.000
CGS HD2 CD2 CE2 120.000 3.000
CGS CD2 CE2 HE2 120.000 3.000
CGS CD2 CE2 C17 120.000 3.000
CGS HE2 CE2 C17 120.000 3.000
CGS N1 CC HC1 109.470 3.000
CGS N1 CC HC2 109.470 3.000
CGS N1 CC C5 109.470 3.000
CGS HC1 CC HC2 107.900 3.000
CGS HC1 CC C5 109.470 3.000
CGS HC2 CC C5 109.470 3.000
CGS CC C5 CY 120.000 3.000
CGS CC C5 CD 120.000 3.000
CGS CY C5 CD 120.000 3.000
CGS C5 CY HY 120.000 3.000
CGS C5 CY N11 120.000 3.000
CGS HY CY N11 120.000 3.000
CGS CY N11 CZ 120.000 3.000
CGS N11 CZ HZ 120.000 3.000
CGS N11 CZ CE 120.000 3.000
CGS HZ CZ CE 120.000 3.000
CGS CZ CE HE 120.000 3.000
CGS CZ CE CD 120.000 3.000
CGS HE CE CD 120.000 3.000
CGS CE CD HD 120.000 3.000
CGS CE CD C5 120.000 3.000
CGS HD CD C5 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
CGS CONST_1 O47 C34 N35 O48 0.000 0.000 0
CGS var_1 C34 N35 O48 H50 -179.951 20.000 1
CGS var_2 O47 C34 CA N1 30.081 20.000 3
CGS var_3 C34 CA CB CG2 178.713 20.000 3
CGS var_4 CA CB CG1 HG11 -60.033 20.000 3
CGS var_5 CA CB CG2 HG21 179.999 20.000 3
CGS var_6 C34 CA N1 CC -61.673 20.000 3
CGS var_7 CA N1 S4 C17 -90.016 20.000 1
CGS var_8 N1 S4 C17 CE1 -90.115 20.000 1
CGS CONST_2 S4 C17 CE2 CD2 180.000 0.000 0
CGS CONST_3 S4 C17 CE1 CD1 180.000 0.000 0
CGS CONST_4 C17 CE1 CD1 C20 0.000 0.000 0
CGS CONST_5 CE1 CD1 C20 CD2 0.000 0.000 0
CGS var_9 CD1 C20 O27 COM -0.203 20.000 1
CGS var_10 C20 O27 COM HOM1 179.948 20.000 1
CGS CONST_6 CD1 C20 CD2 CE2 0.000 0.000 0
CGS CONST_7 C20 CD2 CE2 C17 0.000 0.000 0
CGS var_11 CA N1 CC C5 -87.197 20.000 1
CGS var_12 N1 CC C5 CY -82.260 20.000 2
CGS CONST_8 CC C5 CD CE 180.000 0.000 0
CGS CONST_9 CC C5 CY N11 180.000 0.000 0
CGS CONST_10 C5 CY N11 CZ 0.000 0.000 0
CGS CONST_11 CY N11 CZ CE 0.000 0.000 0
CGS CONST_12 N11 CZ CE CD 0.000 0.000 0
CGS CONST_13 CZ CE CD C5 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
CGS chir_01 CA N1 C34 CB negativ
CGS chir_02 S4 N1 C17 O32 positiv
CGS chir_03 CB CA CG2 CG1 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
CGS plan-1 N1 0.020
CGS plan-1 CC 0.020
CGS plan-1 CA 0.020
CGS plan-1 S4 0.020
CGS plan-2 C5 0.020
CGS plan-2 CC 0.020
CGS plan-2 CD 0.020
CGS plan-2 CY 0.020
CGS plan-2 CE 0.020
CGS plan-2 CZ 0.020
CGS plan-2 N11 0.020
CGS plan-2 HD 0.020
CGS plan-2 HE 0.020
CGS plan-2 HZ 0.020
CGS plan-2 HY 0.020
CGS plan-3 C17 0.020
CGS plan-3 S4 0.020
CGS plan-3 CE2 0.020
CGS plan-3 CE1 0.020
CGS plan-3 CD2 0.020
CGS plan-3 C20 0.020
CGS plan-3 CD1 0.020
CGS plan-3 HE2 0.020
CGS plan-3 HD2 0.020
CGS plan-3 O27 0.020
CGS plan-3 HD1 0.020
CGS plan-3 HE1 0.020
CGS plan-4 C34 0.020
CGS plan-4 CA 0.020
CGS plan-4 N35 0.020
CGS plan-4 O47 0.020
CGS plan-4 H49 0.020
CGS plan-5 N35 0.020
CGS plan-5 C34 0.020
CGS plan-5 O48 0.020
CGS plan-5 H49 0.020
# ------------------------------------------------------
|
