79X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.40Å	1.40Å	Aromatic
C1	C6	sing	1.38Å	1.41Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C8	N1	sing	1.38Å	1.37Å	Aromatic
C3	N1	sing	1.40Å	1.40Å	Aromatic
N1	C10	sing	1.35Å	1.45Å
O1	C6	sing	1.36Å	1.38Å
O1	HO1	sing	0.97Å	0.95Å
C7	C2	sing	1.46Å	1.45Å	Aromatic
C2	C3	sing	1.41Å	1.40Å	Aromatic
C10	O2	doub	1.22Å	1.28Å
C3	C4	doub	1.39Å	1.38Å	Aromatic
C21	O3	sing	1.43Å	1.42Å
O3	C14	sing	1.36Å	1.38Å
C5	C4	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C15	O4	sing	1.36Å	1.37Å
O4	C23	sing	1.43Å	1.43Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C7	C8	doub	1.36Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C12	sing	1.48Å	1.38Å	Aromatic
C11	C10	sing	1.47Å	1.48Å
C12	C11	doub	1.41Å	1.40Å	Aromatic
C11	C16	sing	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
C13	C14	doub	1.39Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.40Å	1.41Å	Aromatic
C15	C16	doub	1.38Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C21	H21	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
C21	H21B	sing	1.09Å	1.10Å
C23	H23	sing	1.09Å	1.10Å
C23	H23A	sing	1.09Å	1.10Å
C23	H23B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.3°	119.6°
C2	C1	H1	120.8°	120.2°
C1	C2	C7	132.5°	133.7°
C1	C2	C3	120.5°	119.9°
C6	C1	H1	120.9°	120.2°
C1	C6	O1	122.4°	119.9°
C1	C6	C5	119.7°	120.3°
C8	N1	C3	107.0°	109.2°
C8	N1	C10	107.4°	110.1°
N1	C8	C7	111.0°	109.7°
N1	C8	C12	109.4°	108.1°
C3	N1	C10	143.0°	140.7°
N1	C3	C2	108.6°	107.5°
N1	C3	C4	129.2°	132.7°
N1	C10	O2	130.4°	125.4°
N1	C10	C11	106.3°	109.1°
C6	O1	HO1	109.5°	114.0°
O1	C6	C5	117.9°	119.8°
C7	C2	C3	107.0°	106.4°
C2	C7	C8	105.4°	107.2°
C2	C7	H7	127.3°	126.4°
C2	C3	C4	121.6°	119.7°
O2	C10	C11	122.5°	125.5°
C3	C4	C5	117.7°	120.0°
C3	C4	H4	121.1°	120.0°
C21	O3	C14	122.9°	117.0°
O3	C21	H21	109.5°	109.4°
O3	C21	H21A	109.5°	109.5°
O3	C21	H21B	109.5°	109.5°
O3	C14	C13	120.4°	119.9°
O3	C14	C15	118.8°	119.8°
C5	C4	H4	121.2°	120.0°
C4	C5	C6	122.1°	120.6°
C4	C5	H5	118.9°	119.8°
C15	O4	C23	119.3°	117.0°
O4	C15	C14	119.7°	119.8°
O4	C15	C16	119.3°	119.8°
O4	C23	H23	109.5°	109.5°
O4	C23	H23A	109.5°	109.5°
O4	C23	H23B	109.5°	109.5°
C6	C5	H5	118.9°	119.7°
C8	C7	H7	127.3°	126.4°
C7	C8	C12	139.1°	142.2°
C8	C12	C11	111.4°	106.2°
C8	C12	C13	128.1°	133.9°
C10	C11	C12	104.4°	106.5°
C10	C11	C16	133.1°	133.7°
C12	C11	C16	122.4°	119.8°
C11	C12	C13	120.4°	120.0°
C11	C16	C15	117.1°	119.7°
C11	C16	H16	121.4°	120.2°
C12	C13	C14	118.1°	119.8°
C12	C13	H13	120.9°	120.1°
C14	C13	H13	121.0°	120.1°
C13	C14	C15	120.8°	120.3°
C14	C15	C16	121.0°	120.4°
C15	C16	H16	121.5°	120.1°
H21	C21	H21A	109.5°	109.5°
H21	C21	H21B	109.4°	109.5°
H21A	C21	H21B	109.5°	109.5°
H23	C23	H23A	109.5°	109.5°
H23	C23	H23B	109.4°	109.5°
H23A	C23	H23B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	N1	175.7°	180.0°
C2	C1	C6	O1	179.7°	180.0°
C1	C2	C7	C3	178.3°	180.0°
C1	C2	C3	C4	3.7°	0.0°
C2	C1	C6	C5	0.6°	0.0°
C1	C2	C7	C8	177.9°	180.0°
C1	C2	C7	H7	2.1°	0.1°
C1	C6	O1	C5	179.7°	180.0°
C1	C6	O1	HO1	180.0°	90.0°
C6	C1	C2	C7	179.4°	180.0°
C6	C1	C2	C3	2.5°	0.0°
C1	C6	C5	C4	0.2°	0.0°
C1	C6	C5	H5	179.8°	180.0°
H1	C1	C6	O1	0.3°	0.3°
H1	C1	C2	C7	0.6°	0.2°
H1	C1	C2	C3	177.5°	179.7°
H1	C1	C6	C5	179.4°	179.7°
C8	N1	C3	C10	157.9°	180.0°
N1	C8	C7	C2	6.6°	0.0°
C8	N1	C3	C2	9.8°	0.0°
C8	N1	C10	O2	179.2°	180.0°
C8	N1	C3	C4	179.1°	180.0°
N1	C8	C7	C12	169.9°	179.9°
N1	C8	C7	H7	173.4°	180.0°
C8	N1	C10	C11	10.1°	0.0°
N1	C8	C12	C11	6.8°	0.0°
N1	C8	C12	C13	176.7°	180.0°
N1	C3	C2	C7	5.8°	0.0°
N1	C3	C2	C4	171.9°	180.0°
C3	N1	C10	O2	23.0°	0.0°
N1	C3	C4	C5	173.0°	180.0°
N1	C3	C4	H4	7.0°	0.0°
C3	N1	C8	C7	10.3°	0.0°
C3	N1	C8	C12	176.7°	180.0°
C3	N1	C10	C11	168.0°	180.0°
C10	N1	C3	C2	167.7°	180.0°
N1	C10	O2	C11	167.6°	179.9°
C10	N1	C3	C4	21.2°	0.0°
C10	N1	C8	C7	176.6°	180.0°
C10	N1	C8	C12	10.4°	0.0°
N1	C10	C11	C12	6.0°	0.0°
N1	C10	C11	C16	174.8°	180.0°
O1	C6	C5	C4	179.5°	180.0°
O1	C6	C5	H5	0.5°	0.0°
HO1	O1	C6	C5	0.3°	90.0°
C7	C2	C3	C4	177.7°	180.0°
C2	C7	C8	H7	180.0°	179.9°
C2	C7	C8	C12	176.5°	180.0°
C2	C3	C4	C5	2.9°	0.0°
C2	C3	C4	H4	177.1°	180.0°
C3	C2	C7	C8	0.3°	0.0°
C3	C2	C7	H7	179.6°	179.9°
O2	C10	C11	C12	176.1°	180.0°
O2	C10	C11	C16	4.6°	0.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.9°	0.0°
C3	C4	C5	H5	179.0°	180.0°
C21	O3	C14	C13	6.2°	0.0°
C21	O3	C14	C15	174.8°	180.0°
O3	C21	H21	H21A	120.0°	120.0°
O3	C21	H21	H21B	120.0°	120.0°
O3	C21	H21A	H21B	120.0°	120.0°
O3	C14	C15	O4	1.1°	0.1°
O3	C14	C13	C12	178.5°	180.0°
O3	C14	C13	C15	179.0°	180.0°
O3	C14	C13	H13	1.5°	0.0°
O3	C14	C15	C16	179.0°	180.0°
C14	O3	C21	H21	180.0°	60.0°
C14	O3	C21	H21A	60.0°	60.0°
C14	O3	C21	H21B	60.0°	180.0°
C4	C5	C6	H5	180.0°	180.0°
H4	C4	C5	C6	179.1°	180.0°
H4	C4	C5	H5	1.0°	0.0°
O4	C15	C16	C11	179.3°	180.0°
O4	C15	C14	C13	179.9°	179.9°
O4	C15	C14	C16	179.9°	179.9°
O4	C15	C16	H16	0.7°	0.1°
C15	O4	C23	H23	180.0°	60.0°
C15	O4	C23	H23A	60.0°	60.0°
C15	O4	C23	H23B	60.0°	180.0°
C23	O4	C15	C14	154.8°	180.0°
C23	O4	C15	C16	25.2°	0.0°
O4	C23	H23	H23A	120.0°	120.0°
O4	C23	H23	H23B	120.0°	120.0°
O4	C23	H23A	H23B	120.0°	120.0°
C7	C8	C12	C11	176.8°	180.0°
C7	C8	C12	C13	6.7°	0.1°
H7	C7	C8	C12	3.5°	0.1°
C8	C12	C11	C10	0.2°	0.0°
C8	C12	C11	C13	176.8°	180.0°
C8	C12	C11	C16	179.1°	180.0°
C8	C12	C13	C14	177.8°	180.0°
C8	C12	C13	H13	2.2°	0.0°
C10	C11	C12	C16	179.4°	180.0°
C10	C11	C12	C13	177.0°	180.0°
C10	C11	C16	C15	177.3°	179.9°
C10	C11	C16	H16	2.7°	0.0°
C11	C12	C13	C14	1.6°	0.0°
C11	C12	C13	H13	178.4°	180.0°
C12	C11	C16	C15	1.8°	0.0°
C12	C11	C16	H16	178.2°	180.0°
C16	C11	C12	C13	2.3°	0.0°
C11	C16	C15	C14	0.7°	0.0°
C11	C16	C15	H16	180.0°	179.9°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.5°	0.0°
C13	C14	C15	C16	0.0°	0.0°
H13	C13	C14	C15	179.5°	180.0°
C14	C15	C16	H16	179.3°	180.0°
H21	C21	H21A	H21B	120.0°	120.0°
H23	C23	H23A	H23B	120.0°	120.0°

Definition date:	2010-09-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3OX2