3SB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C1	doub	1.38Å	1.42Å	Aromatic
C1	C2	sing	1.51Å	1.51Å
C1	C10	sing	1.38Å	1.41Å	Aromatic
N1	C2	sing	1.47Å	1.44Å
N1	HN1	sing	1.01Å	1.00Å
N1	HN1A	sing	1.01Å	1.00Å
O1	C3	doub	1.21Å	1.23Å
C3	C2	sing	1.51Å	1.54Å
C2	H2	sing	1.09Å	1.10Å
C3	N2	sing	1.35Å	1.42Å
N3	N2	sing	1.40Å	1.39Å
N2	HN2	sing	0.97Å	1.00Å
C14	O2	sing	1.36Å	1.37Å
O2	HO2	sing	0.97Å	0.95Å
N3	C4	doub	1.30Å	1.44Å
O3	C16	sing	1.36Å	1.46Å
O3	HO3	sing	0.97Å	0.95Å
C4	C5	sing	1.47Å	1.56Å
C4	H4	sing	1.08Å	1.08Å
C16	C5	doub	1.40Å	1.39Å	Aromatic
C5	C11	sing	1.40Å	1.41Å	Aromatic
C7	C6	sing	1.38Å	1.41Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C8	doub	1.38Å	1.42Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.38Å	1.41Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	doub	1.38Å	1.42Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	C13	doub	1.38Å	1.41Å	Aromatic
C11	C12	sing	1.51Å	1.52Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C14	C13	sing	1.39Å	1.43Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.42Å	Aromatic
C15	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	C2	119.9°	120.0°
C6	C1	C10	120.0°	120.0°
C1	C6	C7	120.1°	120.0°
C1	C6	H6	119.9°	120.0°
C2	C1	C10	120.1°	120.0°
C1	C2	N1	108.5°	109.5°
C1	C2	C3	111.6°	109.5°
C1	C2	H2	108.8°	109.4°
C1	C10	C9	119.5°	120.1°
C1	C10	H10	120.2°	120.0°
C2	N1	HN1	109.5°	111.0°
C2	N1	HN1A	109.5°	111.0°
N1	C2	C3	109.9°	109.5°
N1	C2	H2	110.6°	109.5°
HN1	N1	HN1A	109.4°	111.0°
O1	C3	C2	120.1°	120.0°
O1	C3	N2	120.5°	120.0°
C3	C2	H2	107.4°	109.5°
C2	C3	N2	119.4°	120.0°
C3	N2	N3	121.2°	119.9°
C3	N2	HN2	119.4°	120.0°
N3	N2	HN2	119.4°	120.0°
N2	N3	C4	107.5°	120.0°
C14	O2	HO2	109.5°	113.9°
O2	C14	C13	121.6°	119.8°
O2	C14	C15	118.3°	119.9°
N3	C4	C5	119.2°	120.0°
N3	C4	H4	120.4°	120.0°
C16	O3	HO3	109.5°	114.0°
O3	C16	C5	119.8°	120.1°
O3	C16	C15	119.4°	120.2°
C5	C4	H4	120.4°	120.0°
C4	C5	C16	122.1°	120.1°
C4	C5	C11	117.9°	120.1°
C16	C5	C11	120.0°	119.8°
C5	C16	C15	120.8°	119.8°
C5	C11	C13	119.9°	119.9°
C5	C11	C12	117.2°	120.1°
C7	C6	H6	119.9°	119.9°
C6	C7	C8	120.1°	120.0°
C6	C7	H7	120.0°	120.0°
C8	C7	H7	119.9°	120.0°
C7	C8	C9	119.9°	120.0°
C7	C8	H8	120.1°	120.0°
C9	C8	H8	120.1°	120.0°
C8	C9	C10	120.4°	120.0°
C8	C9	H9	119.8°	120.0°
C10	C9	H9	119.8°	120.1°
C9	C10	H10	120.2°	119.9°
C13	C11	C12	122.9°	120.0°
C11	C13	C14	119.8°	120.2°
C11	C13	H13	120.1°	119.9°
C11	C12	H12	109.5°	109.5°
C11	C12	H12A	109.5°	109.5°
C11	C12	H12B	109.4°	109.5°
H12	C12	H12A	109.4°	109.5°
H12	C12	H12B	109.5°	109.4°
H12A	C12	H12B	109.5°	109.5°
C14	C13	H13	120.1°	119.9°
C13	C14	C15	120.1°	120.3°
C14	C15	C16	119.4°	120.1°
C14	C15	H15	120.3°	120.0°
C16	C15	H15	120.3°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	C2	C10	178.1°	179.7°
C6	C1	C2	N1	33.4°	40.3°
C6	C1	C2	C3	87.9°	79.7°
C6	C1	C2	H2	153.8°	160.3°
C1	C6	C7	H6	180.0°	180.0°
C1	C6	C7	C8	0.7°	0.0°
C1	C6	C7	H7	179.3°	179.9°
C6	C1	C10	C9	0.8°	0.5°
C6	C1	C10	H10	179.2°	179.7°
C1	C2	N1	C3	122.4°	120.0°
C1	C2	N1	H2	119.2°	119.9°
C1	C2	N1	HN1	180.0°	60.0°
C1	C2	N1	HN1A	60.0°	64.0°
C1	C2	C3	O1	75.8°	100.0°
C1	C2	C3	H2	119.1°	120.0°
C1	C2	C3	N2	102.4°	80.0°
C2	C1	C6	C7	179.4°	180.0°
C2	C1	C6	H6	0.6°	0.0°
C2	C1	C10	C9	178.9°	179.8°
C2	C1	C10	H10	1.1°	0.0°
C10	C1	C2	N1	148.4°	140.0°
C10	C1	C2	C3	90.2°	100.0°
C10	C1	C2	H2	28.1°	20.0°
C10	C1	C6	C7	1.2°	0.3°
C10	C1	C6	H6	178.7°	179.7°
C1	C10	C9	C8	0.2°	0.5°
C1	C10	C9	H10	180.0°	179.8°
C1	C10	C9	H9	179.8°	179.7°
C2	N1	HN1	HN1A	120.0°	124.0°
N1	C2	C3	O1	44.7°	20.0°
N1	C2	C3	H2	120.3°	120.0°
N1	C2	C3	N2	137.1°	160.0°
HN1	N1	C2	C3	57.6°	60.0°
HN1	N1	C2	H2	60.8°	180.0°
HN1A	N1	C2	C3	62.4°	176.0°
HN1A	N1	C2	H2	179.3°	56.0°
O1	C3	C2	N2	178.2°	180.0°
O1	C3	C2	H2	165.1°	140.0°
O1	C3	N2	N3	0.9°	0.0°
O1	C3	N2	HN2	179.1°	180.0°
C2	C3	N2	N3	179.1°	180.0°
C2	C3	N2	HN2	0.9°	0.0°
H2	C2	C3	N2	16.7°	40.0°
C3	N2	N3	HN2	180.0°	180.0°
C3	N2	N3	C4	176.2°	180.0°
N2	N3	C4	C5	179.4°	180.0°
N2	N3	C4	H4	0.5°	0.1°
HN2	N2	N3	C4	3.8°	0.0°
O2	C14	C13	C11	179.6°	179.9°
O2	C14	C13	C15	179.7°	179.9°
O2	C14	C13	H13	0.4°	0.1°
O2	C14	C15	C16	179.8°	179.7°
O2	C14	C15	H15	0.1°	0.1°
HO2	O2	C14	C13	180.0°	90.1°
HO2	O2	C14	C15	0.3°	90.1°
N3	C4	C5	H4	180.0°	180.0°
N3	C4	C5	C16	18.0°	0.3°
N3	C4	C5	C11	162.6°	180.0°
O3	C16	C5	C4	0.3°	0.0°
O3	C16	C5	C15	179.3°	179.7°
O3	C16	C5	C11	179.1°	179.7°
O3	C16	C15	C14	179.1°	179.7°
O3	C16	C15	H15	0.9°	0.0°
HO3	O3	C16	C5	180.0°	90.0°
HO3	O3	C16	C15	0.7°	89.6°
C4	C5	C16	C11	179.3°	179.7°
C4	C5	C11	C13	179.8°	180.0°
C4	C5	C11	C12	0.8°	0.0°
C4	C5	C16	C15	179.5°	179.7°
H4	C4	C5	C16	161.9°	179.7°
H4	C4	C5	C11	17.4°	0.0°
C16	C5	C11	C13	0.4°	0.3°
C16	C5	C11	C12	179.9°	179.7°
C5	C16	C15	C14	0.2°	0.7°
C5	C16	C15	H15	179.8°	179.7°
C5	C11	C13	C12	179.4°	180.0°
C5	C11	C12	H12	90.3°	90.0°
C5	C11	C12	H12A	149.7°	150.0°
C5	C11	C12	H12B	29.7°	29.9°
C5	C11	C13	C14	0.7°	0.0°
C5	C11	C13	H13	179.3°	180.0°
C11	C5	C16	C15	0.2°	0.7°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.3°	0.0°
C6	C7	C8	H8	179.7°	180.0°
H6	C6	C7	C8	179.3°	180.0°
H6	C6	C7	H7	0.7°	0.1°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.7°	0.2°
C7	C8	C9	H9	179.3°	180.0°
H7	C7	C8	C9	179.7°	180.0°
H7	C7	C8	H8	0.3°	0.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	H10	179.8°	179.8°
H8	C8	C9	C10	179.2°	179.8°
H8	C8	C9	H9	0.8°	0.0°
H9	C9	C10	H10	0.2°	0.1°
C13	C11	C12	H12	90.3°	90.0°
C13	C11	C12	H12A	29.7°	30.0°
C13	C11	C12	H12B	149.7°	150.1°
C11	C13	C14	H13	180.0°	180.0°
C11	C13	C14	C15	0.7°	0.0°
C11	C12	H12	H12A	120.0°	120.0°
C11	C12	H12	H12B	120.0°	120.0°
C11	C12	H12A	H12B	120.0°	120.0°
C12	C11	C13	C14	179.9°	180.0°
C12	C11	C13	H13	0.1°	0.0°
H12	C12	H12A	H12B	120.0°	119.9°
C13	C14	C15	C16	0.5°	0.4°
C13	C14	C15	H15	179.6°	180.0°
H13	C13	C14	C15	179.3°	180.0°
C14	C15	C16	H15	180.0°	179.6°

Definition date:	2010-09-30
Last modified:	2011-09-23
Release status:	REL
Processing site:	RCSB
Derived from:	3OXT