2DD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C1	sing	1.74Å	1.76Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.39Å	1.39Å	Aromatic
C2	O2	sing	1.36Å	1.34Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	O4	sing	1.36Å	1.34Å
C4	C5	sing	1.40Å	1.39Å	Aromatic
O4	H4	sing	0.97Å	0.95Å
O2	H2	sing	0.97Å	0.95Å
C6	C5	doub	1.40Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C5	C7	sing	1.48Å	1.50Å	Aromatic
C7	N2	sing	1.35Å	1.35Å	Aromatic
C7	C8	doub	1.40Å	1.40Å	Aromatic
N2	N1	sing	1.40Å	1.31Å	Aromatic
N2	HA	sing	0.97Å	1.02Å
N1	C9	doub	1.31Å	1.35Å	Aromatic
C9	C8	sing	1.41Å	1.38Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C8	C10	sing	1.47Å	1.52Å
C10	O5	doub	1.22Å	1.24Å
C10	N3	sing	1.35Å	1.34Å
N3	C17	sing	1.47Å	1.36Å
N3	HB	sing	0.97Å	1.02Å
C17	C11	sing	1.51Å	1.53Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.11Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C16	sing	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C15	C14	sing	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C14	S1	sing	1.76Å	1.76Å
S1	O6	doub	1.42Å	1.43Å
S1	O7	doub	1.42Å	1.45Å
S1	N4	sing	1.66Å	1.58Å
N4	H4N1	sing	0.97Å	1.02Å
N4	H4N2	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C1	C2	120.0°	119.9°
CL1	C1	C6	119.6°	119.9°
C2	C1	C6	120.4°	120.2°
C1	C2	C3	119.8°	120.3°
C1	C2	O2	119.7°	119.9°
C1	C6	C5	119.8°	119.9°
C1	C6	H6	120.1°	120.0°
C3	C2	O2	120.3°	119.9°
C2	C3	C4	119.7°	120.0°
C2	C3	H3	120.2°	120.0°
C2	O2	H2	119.7°	106.7°
C4	C3	H3	120.2°	120.0°
C3	C4	O4	119.7°	120.1°
C3	C4	C5	119.8°	119.8°
O4	C4	C5	120.3°	120.1°
C4	O4	H4	119.6°	106.8°
C4	C5	C6	120.2°	119.7°
C4	C5	C7	120.7°	120.2°
C5	C6	H6	120.1°	120.1°
C6	C5	C7	119.1°	120.1°
C5	C7	N2	125.9°	126.5°
C5	C7	C8	126.5°	126.4°
N2	C7	C8	107.6°	107.0°
C7	N2	N1	109.3°	108.4°
C7	N2	HA	125.3°	125.8°
C7	C8	C9	105.3°	107.0°
C7	C8	C10	129.1°	126.5°
N1	N2	HA	125.3°	125.8°
N2	N1	C9	109.6°	109.2°
N1	C9	C8	108.0°	108.3°
N1	C9	H9	126.0°	125.8°
C8	C9	H9	126.0°	125.9°
C9	C8	C10	125.6°	126.5°
C8	C10	O5	119.3°	120.0°
C8	C10	N3	121.6°	120.0°
O5	C10	N3	119.1°	120.0°
C10	N3	C17	121.1°	120.0°
C10	N3	HB	119.5°	120.0°
C17	N3	HB	119.5°	120.0°
N3	C17	C11	114.7°	109.5°
N3	C17	H171	110.3°	109.5°
N3	C17	H172	110.3°	109.5°
C11	C17	H171	110.3°	109.5°
C11	C17	H172	110.3°	109.5°
C17	C11	C12	122.2°	120.0°
C17	C11	C16	118.4°	120.0°
H171	C17	H172	100.0°	109.5°
C12	C11	C16	119.3°	120.0°
C11	C12	C13	119.9°	119.9°
C11	C12	H12	120.1°	120.0°
C11	C16	C15	120.9°	120.0°
C11	C16	H16	119.6°	120.0°
C13	C12	H12	120.1°	120.0°
C12	C13	C14	120.2°	120.0°
C12	C13	H13	119.9°	120.0°
C14	C13	H13	119.9°	120.0°
C13	C14	C15	119.6°	120.0°
C13	C14	S1	120.6°	120.0°
C15	C16	H16	119.5°	120.0°
C16	C15	C14	120.0°	120.0°
C16	C15	H15	120.0°	120.0°
C14	C15	H15	120.0°	119.9°
C15	C14	S1	119.8°	120.1°
C14	S1	O6	109.9°	105.8°
C14	S1	O7	109.1°	105.8°
C14	S1	N4	109.6°	107.4°
O6	S1	O7	108.4°	125.4°
O6	S1	N4	111.5°	105.7°
O7	S1	N4	108.3°	105.8°
S1	N4	H4N1	109.6°	119.9°
S1	N4	H4N2	111.5°	120.1°
H4N1	N4	H4N2	109.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C1	C2	C6	178.0°	179.9°
CL1	C1	C2	C3	179.5°	180.0°
CL1	C1	C2	O2	4.7°	0.1°
CL1	C1	C6	C5	179.2°	179.9°
CL1	C1	C6	H6	0.8°	0.0°
C1	C2	C3	O2	174.8°	180.0°
C1	C2	C3	C4	4.0°	0.3°
C1	C2	C3	H3	176.0°	180.0°
C1	C2	O2	H2	180.0°	90.1°
C2	C1	C6	C5	2.8°	0.0°
C2	C1	C6	H6	177.2°	179.9°
C6	C1	C2	C3	2.5°	0.1°
C6	C1	C2	O2	177.4°	180.0°
C1	C6	C5	C4	4.7°	0.2°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C7	178.1°	180.0°
C2	C3	C4	H3	180.0°	179.7°
C2	C3	C4	O4	179.5°	180.0°
C2	C3	C4	C5	5.9°	0.6°
C3	C2	O2	H2	5.2°	90.0°
O2	C2	C3	C4	178.9°	179.7°
O2	C2	C3	H3	1.1°	0.0°
C3	C4	O4	C5	173.5°	179.4°
C3	C4	O4	H4	180.0°	90.0°
C3	C4	C5	C6	6.2°	0.5°
C3	C4	C5	C7	176.6°	179.7°
H3	C3	C4	O4	0.5°	0.3°
H3	C3	C4	C5	174.1°	179.7°
O4	C4	C5	C6	179.8°	180.0°
O4	C4	C5	C7	3.0°	0.3°
C5	C4	O4	H4	6.4°	90.6°
C4	C5	C6	C7	177.2°	179.8°
C4	C5	C6	H6	175.3°	179.7°
C4	C5	C7	N2	51.0°	115.3°
C4	C5	C7	C8	128.7°	64.3°
C6	C5	C7	N2	126.2°	64.9°
C6	C5	C7	C8	54.1°	115.5°
H6	C6	C5	C7	1.9°	0.1°
C5	C7	N2	C8	179.8°	179.6°
C5	C7	N2	N1	179.5°	180.0°
C5	C7	N2	HA	0.5°	0.3°
C5	C7	C8	C9	179.8°	180.0°
C5	C7	C8	C10	1.0°	0.3°
C7	N2	N1	HA	180.0°	179.8°
C7	N2	N1	C9	0.7°	0.2°
N2	C7	C8	C9	0.4°	0.4°
N2	C7	C8	C10	178.8°	179.9°
C8	C7	N2	N1	0.7°	0.4°
C8	C7	N2	HA	179.3°	179.9°
C7	C8	C9	N1	0.0°	0.2°
C7	C8	C9	C10	179.3°	179.7°
C7	C8	C9	H9	179.9°	179.8°
C7	C8	C10	O5	152.8°	0.3°
C7	C8	C10	N3	27.4°	179.7°
N2	N1	C9	C8	0.4°	0.0°
N2	N1	C9	H9	179.7°	180.0°
HA	N2	N1	C9	179.3°	180.0°
N1	C9	C8	H9	180.0°	180.0°
N1	C9	C8	C10	179.2°	179.9°
C9	C8	C10	O5	28.1°	180.0°
C9	C8	C10	N3	151.7°	0.1°
H9	C9	C8	C10	0.8°	0.1°
C8	C10	O5	N3	179.8°	180.0°
C8	C10	N3	C17	172.2°	180.0°
C8	C10	N3	HB	7.8°	0.0°
O5	C10	N3	C17	7.6°	0.0°
O5	C10	N3	HB	172.4°	180.0°
C10	N3	C17	HB	180.0°	180.0°
C10	N3	C17	C11	91.2°	180.0°
C10	N3	C17	H171	143.6°	60.0°
C10	N3	C17	H172	34.1°	60.0°
N3	C17	C11	H171	125.3°	120.0°
N3	C17	C11	H172	125.2°	120.0°
N3	C17	H171	H172	116.1°	120.0°
N3	C17	C11	C12	16.5°	90.0°
N3	C17	C11	C16	167.7°	90.0°
HB	N3	C17	C11	88.8°	0.0°
HB	N3	C17	H171	36.4°	120.0°
HB	N3	C17	H172	145.9°	120.0°
C11	C17	H171	H172	116.1°	120.0°
C17	C11	C12	C16	175.8°	180.0°
C17	C11	C12	C13	178.9°	180.0°
C17	C11	C12	H12	1.1°	0.0°
C17	C11	C16	C15	178.9°	179.8°
C17	C11	C16	H16	1.1°	0.0°
H171	C17	C11	C12	141.8°	150.0°
H171	C17	C11	C16	42.4°	30.0°
H172	C17	C11	C12	108.7°	30.0°
H172	C17	C11	C16	67.1°	150.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	2.5°	0.0°
C11	C12	C13	H13	177.5°	180.0°
C12	C11	C16	C15	3.0°	0.2°
C12	C11	C16	H16	177.0°	179.9°
C16	C11	C12	C13	3.1°	0.0°
C16	C11	C12	H12	176.9°	180.0°
C11	C16	C15	H16	180.0°	179.8°
C11	C16	C15	C14	2.3°	0.5°
C11	C16	C15	H15	177.7°	180.0°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	1.8°	0.3°
C12	C13	C14	S1	179.6°	180.0°
H12	C12	C13	C14	177.4°	180.0°
H12	C12	C13	H13	2.5°	0.0°
C13	C14	C15	C16	1.6°	0.5°
C13	C14	C15	S1	178.7°	179.7°
C13	C14	C15	H15	178.4°	180.0°
C13	C14	S1	O6	129.1°	157.4°
C13	C14	S1	O7	112.2°	22.6°
C13	C14	S1	N4	6.2°	90.0°
H13	C13	C14	C15	178.3°	179.8°
H13	C13	C14	S1	0.4°	0.1°
C16	C15	C14	H15	180.0°	179.5°
C16	C15	C14	S1	179.7°	179.8°
H16	C16	C15	C14	177.8°	179.8°
H16	C16	C15	H15	2.2°	0.3°
C15	C14	S1	O6	49.6°	22.3°
C15	C14	S1	O7	69.1°	157.1°
C15	C14	S1	N4	172.5°	90.3°
H15	C15	C14	S1	0.3°	0.3°
C14	S1	O6	O7	119.2°	123.2°
C14	S1	O6	N4	121.8°	113.7°
C14	S1	O7	N4	119.2°	113.8°
C14	S1	N4	H4N1	180.0°	0.1°
C14	S1	N4	H4N2	58.1°	179.7°
O6	S1	O7	N4	121.1°	123.1°
O6	S1	N4	H4N1	58.0°	112.7°
O6	S1	N4	H4N2	180.0°	67.1°
O7	S1	N4	H4N1	61.1°	112.6°
O7	S1	N4	H4N2	60.9°	67.6°
S1	N4	H4N1	H4N2	122.9°	179.8°

Definition date:	2005-08-02
Last modified:	2021-03-13
Release status:	REL
Processing site:	EBI
Derived from:	2BYI