1SB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.46Å
C1	C6	doub	1.38Å	1.37Å	Aromatic
C1	C11	sing	1.38Å	1.38Å	Aromatic
N1	N2	sing	1.40Å	1.40Å
N1	C3	sing	1.35Å	1.34Å
O1	C3	doub	1.21Å	1.22Å
C2	C3	sing	1.51Å	1.54Å
N2	C4	doub	1.30Å	1.28Å
O2	C9	sing	1.36Å	1.35Å
O2	C10	sing	1.43Å	1.46Å
O3	C14	sing	1.36Å	1.36Å
C4	C5	sing	1.47Å	1.51Å
C5	C12	doub	1.40Å	1.39Å	Aromatic
C5	C16	sing	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.36Å	Aromatic
C7	C8	doub	1.38Å	1.36Å	Aromatic
C8	C9	sing	1.39Å	1.37Å	Aromatic
C9	C11	doub	1.39Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.42Å	Aromatic
C13	C14	doub	1.39Å	1.36Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.40Å	Aromatic
N1	HN1	sing	0.97Å	1.00Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C10	H10B	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	117.2°	120.0°
C2	C1	C11	122.2°	120.0°
C1	C2	C3	115.2°	109.5°
C1	C2	H2	107.6°	109.5°
C1	C2	H2A	107.6°	109.5°
C6	C1	C11	120.6°	120.0°
C1	C6	C7	123.7°	120.1°
C1	C6	H6	118.2°	119.9°
C1	C11	C9	114.0°	119.9°
C1	C11	H11	123.0°	120.1°
N2	N1	C3	126.5°	120.0°
N1	N2	C4	114.5°	120.0°
N2	N1	HN1	116.7°	120.0°
N1	C3	O1	117.3°	120.0°
N1	C3	C2	122.2°	120.0°
C3	N1	HN1	116.7°	120.0°
O1	C3	C2	118.8°	120.0°
C3	C2	H2	107.6°	109.4°
C3	C2	H2A	107.6°	109.5°
N2	C4	C5	115.4°	120.1°
N2	C4	H4	122.3°	120.0°
C9	O2	C10	120.8°	117.0°
O2	C9	C8	118.0°	120.1°
O2	C9	C11	116.5°	120.1°
O2	C10	H10	109.5°	109.5°
O2	C10	H10A	109.5°	109.4°
O2	C10	H10B	109.5°	109.5°
O3	C14	C13	123.7°	119.9°
O3	C14	C15	119.8°	119.9°
C14	O3	HO3	109.5°	114.0°
C4	C5	C12	129.4°	120.2°
C4	C5	C16	113.6°	120.0°
C5	C4	H4	122.3°	119.9°
C12	C5	C16	117.0°	119.8°
C5	C12	C13	119.1°	119.9°
C5	C12	H12	120.5°	120.0°
C5	C16	C15	122.9°	119.9°
C5	C16	H16	118.6°	120.1°
C6	C7	C8	117.0°	120.1°
C7	C6	H6	118.1°	120.0°
C6	C7	H7	121.5°	120.0°
C7	C8	C9	119.2°	119.9°
C8	C7	H7	121.5°	119.9°
C7	C8	H8	120.4°	120.1°
C8	C9	C11	125.4°	119.9°
C9	C8	H8	120.4°	120.0°
C9	C11	H11	123.0°	120.0°
C12	C13	C14	124.1°	120.1°
C13	C12	H12	120.4°	120.1°
C12	C13	H13	118.0°	120.0°
C13	C14	C15	116.5°	120.2°
C14	C13	H13	117.9°	119.9°
C14	C15	C16	120.4°	120.1°
C14	C15	H15	119.8°	119.9°
C16	C15	H15	119.8°	119.9°
C15	C16	H16	118.5°	120.0°
H2	C2	H2A	111.3°	109.5°
H10	C10	H10A	109.5°	109.5°
H10	C10	H10B	109.5°	109.5°
H10A	C10	H10B	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C11	179.8°	179.8°
C1	C2	C3	N1	115.8°	180.0°
C1	C2	C3	O1	79.8°	0.0°
C1	C2	C3	H2	120.0°	120.0°
C1	C2	C3	H2A	120.0°	120.0°
C2	C1	C6	C7	179.8°	179.9°
C2	C1	C11	C9	179.3°	179.7°
C1	C2	H2	H2A	117.7°	120.0°
C2	C1	C6	H6	0.2°	0.0°
C2	C1	C11	H11	0.7°	0.0°
C6	C1	C2	C3	48.0°	90.0°
C1	C6	C7	H6	180.0°	180.0°
C1	C6	C7	C8	2.3°	0.0°
C6	C1	C11	C9	0.4°	0.6°
C6	C1	C2	H2	168.0°	150.0°
C6	C1	C2	H2A	72.0°	30.1°
C1	C6	C7	H7	177.6°	180.0°
C6	C1	C11	H11	179.6°	179.7°
C11	C1	C2	C3	131.7°	90.2°
C1	C11	C9	O2	178.8°	179.7°
C11	C1	C6	C7	0.1°	0.3°
C1	C11	C9	C8	1.4°	0.5°
C1	C11	C9	H11	180.0°	179.7°
C11	C1	C2	H2	11.8°	29.7°
C11	C1	C2	H2A	108.2°	149.7°
C11	C1	C6	H6	179.9°	179.8°
N2	N1	C3	HN1	180.0°	179.9°
N2	N1	C3	O1	20.8°	0.0°
N2	N1	C3	C2	174.6°	179.9°
N1	N2	C4	C5	179.4°	180.0°
N1	N2	C4	H4	0.6°	0.1°
N1	C3	O1	C2	165.1°	180.0°
C3	N1	N2	C4	170.9°	180.0°
N1	C3	C2	H2	124.2°	60.0°
N1	C3	C2	H2A	4.2°	60.0°
O1	C3	N1	HN1	159.2°	180.0°
O1	C3	C2	H2	40.2°	120.0°
O1	C3	C2	H2A	160.2°	120.0°
C2	C3	N1	HN1	5.4°	0.0°
C3	C2	H2	H2A	117.7°	120.0°
N2	C4	C5	H4	180.0°	179.9°
N2	C4	C5	C12	9.1°	180.0°
N2	C4	C5	C16	172.0°	0.2°
C4	N2	N1	HN1	9.1°	0.1°
O2	C9	C8	C7	176.4°	180.0°
O2	C9	C8	C11	179.8°	179.7°
O2	C9	C8	H8	3.6°	0.1°
C9	O2	C10	H10	180.0°	180.0°
C9	O2	C10	H10A	60.0°	60.0°
C9	O2	C10	H10B	60.0°	60.0°
O2	C9	C11	H11	1.3°	0.0°
C10	O2	C9	C8	176.9°	0.0°
C10	O2	C9	C11	3.2°	179.7°
O2	C10	H10	H10A	120.0°	120.0°
O2	C10	H10	H10B	120.0°	120.0°
O2	C10	H10A	H10B	120.0°	120.0°
O3	C14	C13	C12	178.8°	180.0°
O3	C14	C13	C15	179.6°	179.9°
O3	C14	C15	C16	179.9°	179.7°
O3	C14	C13	H13	1.3°	0.1°
O3	C14	C15	H15	0.1°	0.1°
C4	C5	C12	C16	178.8°	179.7°
C4	C5	C12	C13	178.5°	180.0°
C4	C5	C16	C15	179.5°	179.7°
C4	C5	C12	H12	1.5°	0.0°
C4	C5	C16	H16	0.5°	0.0°
C5	C12	C13	H12	180.0°	180.0°
C5	C12	C13	C14	3.0°	0.0°
C12	C5	C16	C15	1.5°	0.6°
C12	C5	C4	H4	170.9°	0.0°
C5	C12	C13	H13	177.0°	180.0°
C12	C5	C16	H16	178.5°	179.7°
C16	C5	C12	C13	2.7°	0.3°
C5	C16	C15	C14	0.3°	0.5°
C5	C16	C15	H16	180.0°	179.7°
C16	C5	C4	H4	7.9°	179.7°
C16	C5	C12	H12	177.3°	179.8°
C5	C16	C15	H15	179.7°	179.7°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	4.0°	0.0°
C6	C7	C8	H8	176.0°	179.9°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C11	3.8°	0.2°
C8	C7	C6	H6	177.6°	180.0°
C9	C8	C7	H7	176.0°	180.0°
C8	C9	C11	H11	178.5°	179.8°
C11	C9	C8	H8	176.2°	179.7°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	1.7°	0.0°
C13	C14	C15	C16	0.3°	0.2°
C13	C14	O3	HO3	180.0°	90.0°
C14	C13	C12	H12	177.0°	179.9°
C13	C14	C15	H15	179.7°	180.0°
C14	C15	C16	H15	180.0°	179.8°
C15	C14	O3	HO3	0.5°	89.9°
C15	C14	C13	H13	178.3°	180.0°
C14	C15	C16	H16	179.7°	179.7°
H6	C6	C7	H7	2.4°	0.0°
H7	C7	C8	H8	4.0°	0.1°
H10	C10	H10A	H10B	120.0°	120.1°
H12	C12	C13	H13	3.0°	0.0°
H15	C15	C16	H16	0.3°	0.1°

Definition date:	2010-09-20
Last modified:	2011-09-16
Release status:	REL
Processing site:	RCSB
Derived from:	3OVV