TH1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.61Å
C1	O5	sing	1.43Å	1.51Å
C1	C7	sing	1.51Å	1.56Å
C1	H1	sing	1.09Å	1.10Å
C2	O2	sing	1.43Å	1.41Å
C2	C3	sing	1.53Å	1.57Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	O3	sing	1.43Å	1.43Å
C3	C4	sing	1.53Å	1.54Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	O4	sing	1.43Å	1.39Å
C4	C5	sing	1.53Å	1.59Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	O5	sing	1.43Å	1.45Å
C5	C6	sing	1.53Å	1.53Å
C5	H5	sing	1.09Å	1.10Å
C6	O6	sing	1.43Å	1.43Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
C7	N1	doub	1.28Å	1.29Å	Aromatic
C7	S1	sing	1.71Å	1.79Å	Aromatic
N1	C8	sing	1.35Å	1.35Å	Aromatic
C8	C9	doub	1.41Å	1.43Å	Aromatic
C8	C13	sing	1.40Å	1.41Å	Aromatic
C9	C10	sing	1.36Å	1.43Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	doub	1.39Å	1.43Å	Aromatic
C10	C14	sing	1.51Å	55.08Å
C11	C12	sing	1.38Å	1.43Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	doub	1.39Å	1.43Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	S1	sing	1.76Å	1.76Å	Aromatic
C14	H141	sing	1.09Å	1.11Å
C14	H142	sing	1.09Å	1.12Å
C14	H143	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O5	109.5°	109.4°
C2	C1	C7	112.2°	109.5°
C2	C1	H1	108.4°	109.5°
C1	C2	O2	112.0°	109.5°
C1	C2	C3	108.9°	109.1°
C1	C2	H2	107.8°	109.5°
O5	C1	C7	108.0°	109.5°
O5	C1	H1	109.7°	109.5°
C1	O5	C5	112.9°	114.1°
C7	C1	H1	109.0°	109.5°
C1	C7	N1	118.9°	124.2°
C1	C7	S1	125.8°	124.3°
O2	C2	C3	109.3°	109.6°
O2	C2	H2	110.5°	109.5°
C2	O2	HO2	109.5°	114.0°
C3	C2	H2	108.3°	109.6°
C2	C3	O3	112.0°	109.5°
C2	C3	C4	108.6°	109.0°
C2	C3	H3	108.2°	109.5°
O3	C3	C4	109.4°	109.6°
O3	C3	H3	110.0°	109.5°
C3	O3	HO3	109.5°	114.1°
C4	C3	H3	108.5°	109.6°
C3	C4	O4	110.5°	109.5°
C3	C4	C5	111.0°	109.2°
C3	C4	H4	107.9°	109.6°
O4	C4	C5	110.1°	109.5°
O4	C4	H4	110.0°	109.5°
C4	O4	HO4	109.5°	114.0°
C5	C4	H4	107.3°	109.6°
C4	C5	O5	111.5°	109.4°
C4	C5	C6	112.6°	109.5°
C4	C5	H5	107.3°	109.5°
O5	C5	C6	108.1°	109.5°
O5	C5	H5	109.1°	109.5°
C6	C5	H5	108.1°	109.5°
C5	C6	O6	108.9°	109.5°
C5	C6	H61	109.6°	109.5°
C5	C6	H62	109.6°	109.5°
O6	C6	H61	109.6°	109.4°
O6	C6	H62	109.6°	109.4°
C6	O6	HO6	109.5°	114.0°
H61	C6	H62	109.5°	109.5°
N1	C7	S1	115.3°	111.5°
C7	N1	C8	116.0°	117.8°
C7	S1	C13	84.5°	90.9°
N1	C8	C9	128.6°	129.7°
N1	C8	C13	109.7°	111.8°
C9	C8	C13	121.7°	118.5°
C8	C9	C10	117.2°	120.4°
C8	C9	H9	121.4°	119.8°
C8	C13	C12	121.3°	120.2°
C8	C13	S1	114.5°	108.0°
C10	C9	H9	121.4°	119.8°
C9	C10	C11	121.3°	120.8°
C9	C10	C14	19.2°	119.6°
C11	C10	C14	103.4°	119.6°
C10	C11	C12	120.6°	120.1°
C10	C11	H11	119.7°	119.9°
C10	C14	H141	163.6°	109.4°
C10	C14	H142	19.2°	109.5°
C10	C14	H143	163.6°	109.5°
C12	C11	H11	119.7°	120.0°
C11	C12	C13	117.9°	120.0°
C11	C12	H12	121.0°	120.0°
C13	C12	H12	121.1°	120.0°
C12	C13	S1	124.2°	131.8°
H141	C14	H142	163.6°	109.4°
H141	C14	H143	26.6°	109.5°
H142	C14	H143	163.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O5	C7	122.5°	120.0°
C2	C1	O5	H1	118.8°	120.0°
C2	C1	C7	H1	120.1°	120.1°
C1	C2	O2	C3	120.7°	119.7°
C1	C2	O2	H2	120.2°	120.2°
C1	C2	C3	H2	117.0°	119.9°
C1	C2	O2	HO2	180.0°	60.0°
C1	C2	C3	O3	179.1°	176.9°
C1	C2	C3	C4	58.1°	57.0°
C1	C2	C3	H3	59.4°	63.0°
C2	C1	O5	C5	59.0°	61.2°
C2	C1	C7	N1	139.1°	105.0°
C2	C1	C7	S1	41.3°	75.3°
O5	C1	C7	H1	119.1°	120.0°
O5	C1	C2	O2	179.6°	177.5°
O5	C1	C2	C3	58.7°	57.6°
O5	C1	C2	H2	58.6°	62.3°
C1	O5	C5	C4	57.3°	61.1°
C1	O5	C5	C6	178.5°	178.9°
C1	O5	C5	H5	61.1°	58.8°
O5	C1	C7	N1	100.1°	135.1°
O5	C1	C7	S1	79.5°	44.7°
C7	C1	C2	O2	60.4°	62.5°
C7	C1	C2	C3	178.7°	177.6°
C7	C1	C2	H2	61.4°	57.6°
C7	C1	O5	C5	178.5°	178.8°
C1	C7	N1	S1	179.7°	179.8°
C1	C7	N1	C8	179.3°	180.0°
C1	C7	S1	C13	179.5°	179.9°
H1	C1	C2	O2	60.0°	57.5°
H1	C1	C2	C3	60.9°	62.4°
H1	C1	C2	H2	178.2°	177.7°
H1	C1	O5	C5	59.8°	58.9°
H1	C1	C7	N1	19.0°	15.1°
H1	C1	C7	S1	161.4°	164.7°
O2	C2	C3	H2	120.4°	120.2°
O2	C2	C3	O3	58.3°	63.2°
O2	C2	C3	C4	179.3°	176.9°
O2	C2	C3	H3	63.1°	56.9°
C3	C2	O2	HO2	59.3°	179.6°
C2	C3	O3	C4	120.5°	119.6°
C2	C3	O3	H3	120.4°	120.2°
C2	C3	C4	H3	117.4°	119.9°
C2	C3	O3	HO3	180.0°	60.0°
C2	C3	C4	O4	178.9°	176.9°
C2	C3	C4	C5	56.5°	57.0°
C2	C3	C4	H4	60.8°	63.0°
H2	C2	O2	HO2	59.8°	60.2°
H2	C2	C3	O3	62.1°	56.9°
H2	C2	C3	C4	58.9°	62.9°
H2	C2	C3	H3	176.4°	177.1°
O3	C3	C4	H3	120.1°	120.2°
O3	C3	C4	O4	58.6°	63.2°
O3	C3	C4	C5	179.0°	176.9°
O3	C3	C4	H4	61.8°	56.9°
C4	C3	O3	HO3	59.5°	179.5°
C3	C4	O4	C5	123.0°	119.7°
C3	C4	O4	H4	119.1°	120.2°
C3	C4	C5	H4	117.6°	120.0°
C3	C4	O4	HO4	180.0°	60.1°
C3	C4	C5	O5	56.1°	57.6°
C3	C4	C5	C6	177.8°	177.6°
C3	C4	C5	H5	63.4°	62.3°
H3	C3	O3	HO3	59.7°	60.2°
H3	C3	C4	O4	61.5°	57.0°
H3	C3	C4	C5	60.9°	62.9°
H3	C3	C4	H4	178.2°	177.1°
O4	C4	C5	H4	119.7°	120.2°
O4	C4	C5	O5	178.8°	177.5°
O4	C4	C5	C6	59.5°	62.5°
O4	C4	C5	H5	59.3°	57.5°
C5	C4	O4	HO4	57.0°	179.7°
C4	C5	O5	C6	124.3°	120.0°
C4	C5	O5	H5	118.4°	120.0°
C4	C5	C6	H5	118.3°	120.0°
C4	C5	C6	O6	40.9°	175.0°
C4	C5	C6	H61	160.8°	55.0°
C4	C5	C6	H62	79.0°	65.0°
H4	C4	O4	HO4	61.0°	60.1°
H4	C4	C5	O5	61.6°	62.3°
H4	C4	C5	C6	60.2°	57.6°
H4	C4	C5	H5	179.0°	177.7°
O5	C5	C6	H5	118.0°	120.0°
O5	C5	C6	O6	82.8°	65.1°
O5	C5	C6	H61	37.1°	175.0°
O5	C5	C6	H62	157.3°	54.9°
C5	C6	O6	H61	119.9°	120.0°
C5	C6	O6	H62	119.9°	120.1°
C5	C6	H61	H62	120.3°	120.1°
C5	C6	O6	HO6	180.0°	180.0°
H5	C5	C6	O6	159.2°	55.0°
H5	C5	C6	H61	80.8°	65.0°
H5	C5	C6	H62	39.3°	175.0°
O6	C6	H61	H62	120.3°	119.9°
H61	C6	O6	HO6	60.1°	60.0°
H62	C6	O6	HO6	60.1°	59.9°
C7	N1	C8	C9	179.8°	179.9°
C7	N1	C8	C13	0.4°	0.0°
N1	C7	S1	C13	0.1°	0.3°
S1	C7	N1	C8	0.3°	0.3°
C7	S1	C13	C8	0.1°	0.3°
C7	S1	C13	C12	179.4°	180.0°
N1	C8	C9	C13	179.3°	179.9°
N1	C8	C9	C10	180.0°	180.0°
N1	C8	C9	H9	0.0°	0.1°
N1	C8	C13	C12	179.6°	180.0°
N1	C8	C13	S1	0.3°	0.2°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.3°	0.0°
C8	C9	C10	C14	23.2°	179.9°
C9	C8	C13	C12	0.9°	0.1°
C9	C8	C13	S1	179.8°	179.7°
C13	C8	C9	C10	0.7°	0.0°
C13	C8	C9	H9	179.3°	180.0°
C8	C13	C12	C11	0.8°	0.0°
C8	C13	C12	S1	179.2°	179.7°
C8	C13	C12	H12	179.2°	180.0°
C9	C10	C11	C14	7.8°	180.0°
C9	C10	C11	C12	0.2°	0.0°
C9	C10	C11	H11	179.7°	180.0°
C9	C10	C14	H141	54.8°	90.0°
C9	C10	C14	H142	180.0°	150.0°
C9	C10	C14	H143	54.7°	30.0°
H9	C9	C10	C11	179.7°	180.0°
H9	C9	C10	C14	156.8°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.5°	0.0°
C10	C11	C12	H12	179.5°	180.0°
C11	C10	C14	H141	104.6°	90.0°
C11	C10	C14	H142	20.6°	29.9°
C11	C10	C14	H143	145.9°	150.0°
C14	C10	C11	C12	7.5°	180.0°
C14	C10	C11	H11	172.5°	0.0°
C10	C14	H141	H142	72.6°	119.9°
C10	C14	H141	H143	143.7°	120.0°
C10	C14	H142	H143	125.2°	120.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	S1	180.0°	179.6°
H11	C11	C12	C13	179.5°	180.0°
H11	C11	C12	H12	0.5°	0.0°
H12	C12	C13	S1	0.0°	0.3°
H141	C14	H142	H143	109.6°	120.0°

Definition date:	2004-10-05
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	1XL1