BWG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.47Å	1.48Å
C1	C2	sing	1.53Å	1.53Å
C1	O5	sing	1.43Å	1.44Å
N1	C13	sing	1.38Å	1.34Å
C2	O2	sing	1.43Å	1.43Å
C2	C3	sing	1.53Å	1.51Å
C3	O3	sing	1.43Å	1.44Å
C3	C4	sing	1.53Å	1.51Å
C4	O4	sing	1.43Å	1.44Å
C4	C5	sing	1.53Å	1.53Å
C5	O5	sing	1.43Å	1.43Å
C5	C6	sing	1.53Å	1.53Å
C6	O6	sing	1.43Å	1.43Å
C13	S14	sing	1.71Å	1.65Å	Aromatic
C13	N17	doub	1.30Å	1.35Å	Aromatic
S14	C16	sing	1.76Å	1.63Å	Aromatic
C15	C16	doub	1.37Å	1.34Å	Aromatic
C15	N17	sing	1.31Å	1.36Å	Aromatic
C16	C18	sing	1.41Å	1.34Å
C18	O19	doub	1.22Å	1.23Å
C18	C20	sing	1.51Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
N1	HN1	sing	0.97Å	1.00Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
C15	H15	sing	1.08Å	1.08Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C20	H20B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	110.0°	109.5°
N1	C1	O5	108.8°	109.5°
C1	N1	C13	122.9°	120.0°
N1	C1	H1	109.4°	109.5°
C1	N1	HN1	106.0°	120.0°
C2	C1	O5	109.9°	109.4°
C1	C2	O2	109.3°	109.5°
C1	C2	C3	108.9°	109.2°
C2	C1	H1	108.8°	109.5°
C1	C2	H2	109.5°	109.6°
C1	O5	C5	112.9°	114.1°
O5	C1	H1	109.9°	109.5°
N1	C13	S14	124.6°	124.7°
N1	C13	N17	127.0°	124.7°
C13	N1	HN1	106.0°	120.0°
O2	C2	C3	108.6°	109.5°
O2	C2	H2	110.9°	109.5°
C2	O2	HO2	109.5°	114.0°
C2	C3	O3	109.4°	109.5°
C2	C3	C4	108.3°	109.0°
C3	C2	H2	109.7°	109.6°
C2	C3	H3	109.7°	109.6°
O3	C3	C4	109.1°	109.6°
O3	C3	H3	110.7°	109.5°
C3	O3	HO3	109.5°	114.0°
C3	C4	O4	107.4°	109.5°
C3	C4	C5	109.3°	109.2°
C4	C3	H3	109.7°	109.6°
C3	C4	H4	109.8°	109.5°
O4	C4	C5	109.8°	109.5°
O4	C4	H4	110.9°	109.5°
C4	O4	HO4	109.5°	114.0°
C4	C5	O5	109.0°	109.4°
C4	C5	C6	112.0°	109.4°
C5	C4	H4	109.6°	109.6°
C4	C5	H5	111.1°	109.5°
O5	C5	C6	100.7°	109.5°
O5	C5	H5	112.6°	109.5°
C5	C6	O6	112.1°	109.4°
C6	C5	H5	111.1°	109.5°
C5	C6	H61	108.8°	109.5°
C5	C6	H62	108.8°	109.5°
O6	C6	H61	108.8°	109.5°
O6	C6	H62	108.8°	109.4°
C6	O6	HO6	109.5°	114.0°
S14	C13	N17	108.4°	110.5°
C13	S14	C16	95.6°	90.4°
C13	N17	C15	113.3°	117.4°
S14	C16	C15	109.1°	107.7°
S14	C16	C18	124.3°	126.1°
C16	C15	N17	113.6°	113.9°
C15	C16	C18	126.6°	126.2°
C16	C15	H15	123.2°	123.0°
N17	C15	H15	123.2°	123.0°
C16	C18	O19	122.2°	120.0°
C16	C18	C20	117.1°	120.1°
O19	C18	C20	120.6°	120.0°
C18	C20	H20	109.5°	109.5°
C18	C20	H20A	109.5°	109.5°
C18	C20	H20B	109.5°	109.5°
H61	C6	H62	109.4°	109.5°
H20	C20	H20A	109.5°	109.5°
H20	C20	H20B	109.4°	109.4°
H20A	C20	H20B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	O5	119.8°	120.0°
N1	C1	C2	H1	119.9°	120.0°
N1	C1	O5	H1	119.8°	120.0°
C1	N1	C13	HN1	121.8°	180.0°
N1	C1	C2	O2	180.0°	177.7°
N1	C1	C2	C3	61.6°	62.4°
N1	C1	O5	C5	60.5°	58.8°
C1	N1	C13	S14	180.0°	180.0°
C1	N1	C13	N17	0.8°	0.3°
N1	C1	C2	H2	58.3°	57.6°
C2	C1	O5	H1	119.6°	120.0°
C2	C1	N1	C13	178.6°	140.0°
C1	C2	O2	C3	118.6°	119.7°
C1	C2	O2	H2	120.8°	120.1°
C1	C2	C3	H2	119.8°	120.0°
C1	C2	C3	O3	177.6°	176.8°
C1	C2	C3	C4	58.8°	57.0°
C2	C1	O5	C5	60.1°	61.2°
C2	C1	N1	HN1	56.8°	40.0°
C1	C2	O2	HO2	180.0°	60.0°
C1	C2	C3	H3	60.8°	63.0°
O5	C1	N1	C13	60.9°	100.1°
O5	C1	C2	O2	60.2°	62.3°
O5	C1	C2	C3	58.2°	57.6°
C1	O5	C5	C4	60.3°	61.2°
C1	O5	C5	C6	178.2°	178.9°
O5	C1	N1	HN1	177.2°	79.9°
O5	C1	C2	H2	178.2°	177.6°
C1	O5	C5	H5	63.5°	58.8°
N1	C13	S14	N17	179.4°	179.7°
N1	C13	S14	C16	179.8°	179.9°
N1	C13	N17	C15	179.9°	179.9°
C13	N1	C1	H1	59.2°	19.9°
O2	C2	C3	H2	121.3°	120.2°
O2	C2	C3	O3	58.7°	57.0°
O2	C2	C3	C4	60.1°	62.9°
O2	C2	C1	H1	60.1°	57.7°
O2	C2	C3	H3	179.7°	177.1°
C2	C3	O3	C4	118.3°	119.5°
C2	C3	O3	H3	120.9°	120.2°
C2	C3	C4	H3	119.6°	120.0°
C2	C3	C4	O4	178.9°	176.9°
C2	C3	C4	C5	59.8°	57.0°
C3	C2	C1	H1	178.6°	177.6°
C3	C2	O2	HO2	61.4°	179.7°
C2	C3	O3	HO3	180.0°	60.0°
C2	C3	C4	H4	60.5°	63.0°
O3	C3	C4	H3	121.4°	120.2°
O3	C3	C4	O4	62.2°	63.2°
O3	C3	C4	C5	178.8°	176.8°
O3	C3	C2	H2	62.6°	63.2°
O3	C3	C4	H4	58.5°	56.8°
C3	C4	O4	C5	118.8°	119.7°
C3	C4	O4	H4	120.0°	120.1°
C3	C4	C5	H4	120.4°	120.0°
C3	C4	C5	O5	59.6°	57.7°
C3	C4	C5	C6	170.1°	177.6°
C4	C3	C2	H2	178.6°	176.9°
C4	C3	O3	HO3	61.7°	179.6°
C3	C4	O4	HO4	180.0°	60.0°
C3	C4	C5	H5	65.0°	62.4°
O4	C4	C5	H4	122.0°	120.1°
O4	C4	C5	O5	177.2°	177.6°
O4	C4	C5	C6	72.3°	62.5°
O4	C4	C3	H3	59.2°	57.0°
O4	C4	C5	H5	52.6°	57.5°
C4	C5	O5	C6	117.9°	119.9°
C4	C5	O5	H5	123.8°	120.0°
C4	C5	C6	H5	124.9°	120.0°
C4	C5	C6	O6	64.8°	175.0°
C5	C4	C3	H3	59.8°	62.9°
C5	C4	O4	HO4	61.2°	179.7°
C4	C5	C6	H61	55.6°	55.1°
C4	C5	C6	H62	174.8°	65.0°
O5	C5	C6	H5	119.4°	120.1°
O5	C5	C6	O6	179.6°	65.1°
C5	O5	C1	H1	179.7°	178.8°
O5	C5	C4	H4	60.8°	62.3°
O5	C5	C6	H61	60.0°	174.9°
O5	C5	C6	H62	59.2°	54.9°
C5	C6	O6	H61	120.4°	120.0°
C5	C6	O6	H62	120.4°	120.0°
C6	C5	C4	H4	49.7°	57.6°
C5	C6	H61	H62	118.8°	120.1°
C5	C6	O6	HO6	180.0°	180.0°
O6	C6	C5	H5	60.2°	55.0°
O6	C6	H61	H62	118.8°	120.0°
C13	S14	C16	C15	0.0°	0.0°
S14	C13	N17	C15	0.7°	0.4°
C13	S14	C16	C18	179.3°	180.0°
S14	C13	N1	HN1	58.1°	0.0°
N17	C13	S14	C16	0.4°	0.2°
C13	N17	C15	C16	0.8°	0.5°
N17	C13	N1	HN1	122.6°	179.7°
C13	N17	C15	H15	179.2°	179.8°
S14	C16	C15	C18	179.3°	179.9°
S14	C16	C15	N17	0.4°	0.3°
S14	C16	C18	O19	1.3°	179.9°
S14	C16	C18	C20	179.2°	0.0°
S14	C16	C15	H15	179.6°	180.0°
C16	C15	N17	H15	180.0°	179.7°
C15	C16	C18	O19	178.0°	0.0°
C15	C16	C18	C20	0.1°	180.0°
N17	C15	C16	C18	179.7°	179.8°
C16	C18	O19	C20	177.8°	180.0°
C18	C16	C15	H15	0.3°	0.1°
C16	C18	C20	H20	177.9°	60.0°
C16	C18	C20	H20A	62.0°	180.0°
C16	C18	C20	H20B	57.9°	60.0°
O19	C18	C20	H20	0.0°	120.0°
O19	C18	C20	H20A	120.0°	0.0°
O19	C18	C20	H20B	120.0°	120.0°
C18	C20	H20	H20A	120.0°	120.0°
C18	C20	H20	H20B	120.0°	120.0°
C18	C20	H20A	H20B	120.0°	120.0°
H1	C1	N1	HN1	62.7°	160.1°
H1	C1	C2	H2	61.5°	62.4°
H2	C2	O2	HO2	59.2°	60.1°
H2	C2	C3	H3	59.0°	57.0°
H3	C3	O3	HO3	59.1°	60.2°
H3	C3	C4	H4	179.9°	177.0°
H4	C4	O4	HO4	60.0°	60.1°
H4	C4	C5	H5	174.6°	177.7°
H5	C5	C6	H61	179.4°	65.0°
H5	C5	C6	H62	60.2°	175.0°
H61	C6	O6	HO6	59.6°	60.0°
H62	C6	O6	HO6	59.6°	60.1°
H20	C20	H20A	H20B	120.0°	119.9°

Release date:	2013-07-10
Definition date:	2013-01-28
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	3ZL1