ORA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.41Å	Aromatic
C1	C3	sing	1.38Å	1.41Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
N1	N2	doub	1.29Å	1.23Å
N1	C12	sing	1.37Å	1.33Å
O1	S1	sing	1.52Å	1.62Å
S1	O3	doub	1.42Å	1.61Å
S1	O4	doub	1.42Å	1.60Å
S1	C15	sing	1.76Å	1.78Å
C2	C5	sing	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
N2	C13	sing	1.36Å	1.34Å
O2	S2	sing	1.52Å	1.62Å
S2	O5	doub	1.42Å	1.60Å
S2	O6	doub	1.42Å	1.61Å
S2	C16	sing	1.76Å	1.78Å
C3	C6	doub	1.38Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C7	doub	1.36Å	1.40Å	Aromatic
C4	C10	sing	1.41Å	1.41Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C12	doub	1.40Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C12	sing	1.40Å	1.41Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C14	sing	1.39Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
O7	C14	sing	1.36Å	1.26Å
O7	HO7	sing	0.97Å	0.95Å
C8	C10	doub	1.40Å	1.41Å	Aromatic
C8	C15	sing	1.36Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C15	doub	1.39Å	1.40Å	Aromatic
C9	C16	sing	1.36Å	1.42Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	sing	1.42Å	1.44Å	Aromatic
C11	C13	sing	1.46Å	1.44Å	Aromatic
C11	C16	doub	1.40Å	1.44Å	Aromatic
C13	C14	doub	1.40Å	1.43Å	Aromatic
O1	H11	sing	0.97Å	0.95Å
O2	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	119.7°	120.4°
C2	C1	H1	120.2°	119.8°
C1	C2	C5	120.0°	120.2°
C1	C2	H2	120.0°	119.9°
C3	C1	H1	120.2°	119.8°
C1	C3	C6	120.2°	120.2°
C1	C3	H3	119.9°	120.0°
N2	N1	C12	130.2°	120.0°
N1	N2	C13	128.4°	120.1°
N1	C12	C5	124.4°	120.2°
N1	C12	C6	117.3°	120.1°
O1	S1	O3	108.0°	106.4°
O1	S1	O4	108.3°	106.3°
O1	S1	C15	109.8°	107.2°
S1	O1	H11	109.5°	114.0°
O3	S1	O4	108.4°	123.1°
O3	S1	C15	111.2°	106.4°
O4	S1	C15	111.1°	106.4°
S1	C15	C8	120.8°	119.5°
S1	C15	C9	120.7°	119.5°
C5	C2	H2	120.0°	119.9°
C2	C5	C12	121.0°	119.8°
C2	C5	H5	119.5°	120.1°
N2	C13	C11	121.2°	120.8°
N2	C13	C14	119.3°	120.7°
O2	S2	O5	107.2°	106.4°
O2	S2	O6	106.3°	106.4°
O2	S2	C16	111.9°	107.2°
S2	O2	H12	109.5°	114.0°
O5	S2	O6	111.1°	123.2°
O5	S2	C16	108.7°	106.4°
O6	S2	C16	111.5°	106.4°
S2	C16	C9	113.4°	120.2°
S2	C16	C11	126.2°	120.2°
C6	C3	H3	119.9°	119.9°
C3	C6	C12	120.8°	119.8°
C3	C6	H6	119.6°	120.1°
C7	C4	C10	120.6°	120.8°
C7	C4	H4	119.7°	119.5°
C4	C7	C14	120.0°	121.8°
C4	C7	H7	120.0°	119.1°
C10	C4	H4	119.7°	119.6°
C4	C10	C8	117.2°	121.3°
C4	C10	C11	121.0°	119.6°
C12	C5	H5	119.5°	120.1°
C5	C12	C6	118.3°	119.7°
C12	C6	H6	119.6°	120.1°
C14	C7	H7	120.0°	119.1°
C7	C14	O7	116.2°	119.8°
C7	C14	C13	121.1°	120.4°
C14	O7	HO7	109.5°	113.9°
O7	C14	C13	122.7°	119.8°
C10	C8	C15	120.8°	119.7°
C10	C8	H8	119.6°	120.2°
C8	C10	C11	121.8°	119.2°
C15	C8	H8	119.6°	120.1°
C8	C15	C9	118.5°	121.0°
C15	C9	C16	122.1°	120.9°
C15	C9	H9	118.9°	119.6°
C16	C9	H9	119.0°	119.6°
C9	C16	C11	120.4°	119.7°
C10	C11	C13	117.7°	118.9°
C10	C11	C16	116.2°	119.6°
C13	C11	C16	126.1°	121.5°
C11	C13	C14	119.5°	118.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	H1	180.0°	179.7°
C1	C2	C5	H2	180.0°	179.9°
C2	C1	C3	C6	0.8°	0.0°
C2	C1	C3	H3	179.2°	180.0°
C1	C2	C5	C12	0.2°	0.0°
C1	C2	C5	H5	179.8°	179.9°
C3	C1	C2	C5	1.4°	0.0°
C3	C1	C2	H2	178.6°	180.0°
C1	C3	C6	H3	180.0°	180.0°
C1	C3	C6	C12	0.9°	0.1°
C1	C3	C6	H6	179.1°	180.0°
H1	C1	C2	C5	178.6°	179.7°
H1	C1	C2	H2	1.4°	0.4°
H1	C1	C3	C6	179.2°	179.7°
H1	C1	C3	H3	0.8°	0.3°
N2	N1	C12	C5	5.4°	174.0°
N2	N1	C12	C6	174.0°	6.0°
N1	N2	C13	C11	174.4°	175.7°
N1	N2	C13	C14	6.6°	4.4°
N1	C12	C5	C2	177.8°	180.0°
C12	N1	N2	C13	179.4°	175.9°
N1	C12	C6	C3	177.3°	179.9°
N1	C12	C5	C6	179.4°	180.0°
N1	C12	C5	H5	2.2°	0.0°
N1	C12	C6	H6	2.7°	0.0°
O1	S1	O3	O4	117.1°	122.9°
O1	S1	O3	C15	120.5°	114.1°
O1	S1	O4	C15	120.6°	114.1°
O1	S1	C15	C8	89.2°	90.0°
O1	S1	C15	C9	90.6°	89.8°
O3	S1	O4	C15	122.5°	123.0°
O3	S1	C15	C8	151.3°	23.6°
O3	S1	C15	C9	28.9°	156.6°
O3	S1	O1	H11	0.0°	66.4°
O4	S1	C15	C8	30.5°	156.5°
O4	S1	C15	C9	149.7°	23.6°
O4	S1	O1	H11	117.2°	66.5°
S1	C15	C8	C10	179.1°	180.0°
S1	C15	C8	C9	179.8°	179.9°
S1	C15	C8	H8	0.9°	0.1°
S1	C15	C9	C16	179.6°	179.9°
S1	C15	C9	H9	0.3°	0.1°
C15	S1	O1	H11	121.4°	180.0°
C2	C5	C12	H5	180.0°	180.0°
C2	C5	C12	C6	1.5°	0.0°
H2	C2	C5	C12	179.8°	179.9°
H2	C2	C5	H5	0.2°	0.0°
N2	C13	C14	C7	177.4°	180.0°
N2	C13	C14	O7	2.2°	0.0°
N2	C13	C11	C10	175.6°	180.0°
N2	C13	C11	C14	179.0°	180.0°
N2	C13	C11	C16	4.2°	0.1°
O2	S2	O5	O6	115.7°	122.9°
O2	S2	O5	C16	121.2°	114.1°
O2	S2	O6	C16	122.2°	114.1°
O2	S2	C16	C9	14.1°	122.0°
O2	S2	C16	C11	166.2°	57.9°
O5	S2	O6	C16	121.5°	122.9°
O5	S2	C16	C9	104.2°	124.4°
O5	S2	C16	C11	75.6°	55.6°
O5	S2	O2	H12	118.9°	67.8°
O6	S2	C16	C9	133.0°	8.5°
O6	S2	C16	C11	47.3°	171.5°
O6	S2	O2	H12	0.0°	65.1°
S2	C16	C9	C15	177.1°	180.0°
S2	C16	C9	C11	179.8°	180.0°
S2	C16	C9	H9	2.9°	0.0°
S2	C16	C11	C10	176.2°	180.0°
S2	C16	C11	C13	4.1°	0.1°
C16	S2	O2	H12	122.0°	178.7°
C3	C6	C12	C5	2.1°	0.1°
C3	C6	C12	H6	180.0°	180.0°
H3	C3	C6	C12	179.1°	179.9°
H3	C3	C6	H6	0.9°	0.0°
C7	C4	C10	H4	180.0°	179.8°
C4	C7	C14	H7	180.0°	180.0°
C4	C7	C14	O7	178.9°	180.0°
C7	C4	C10	C8	179.2°	180.0°
C7	C4	C10	C11	0.8°	0.0°
C4	C7	C14	C13	0.7°	0.0°
C10	C4	C7	C14	1.2°	0.0°
C10	C4	C7	H7	178.8°	180.0°
C4	C10	C8	C11	179.9°	180.0°
C4	C10	C8	C15	179.5°	179.8°
C4	C10	C8	H8	0.5°	0.0°
C4	C10	C11	C13	3.0°	0.0°
C4	C10	C11	C16	177.2°	179.9°
H4	C4	C7	C14	178.8°	179.8°
H4	C4	C7	H7	1.2°	0.2°
H4	C4	C10	C8	0.8°	0.2°
H4	C4	C10	C11	179.3°	179.8°
C5	C12	C6	H6	177.9°	180.0°
H5	C5	C12	C6	178.5°	180.0°
C7	C14	O7	C13	179.7°	180.0°
C7	C14	O7	HO7	180.0°	90.0°
C7	C14	C13	C11	1.6°	0.0°
H7	C7	C14	O7	1.1°	0.0°
H7	C7	C14	C13	179.2°	180.0°
O7	C14	C13	C11	178.7°	180.0°
HO7	O7	C14	C13	0.3°	90.0°
C10	C8	C15	H8	180.0°	179.9°
C10	C8	C15	C9	0.6°	0.1°
C8	C10	C11	C13	176.9°	180.0°
C8	C10	C11	C16	2.9°	0.1°
C8	C15	C9	C16	0.6°	0.1°
C8	C15	C9	H9	179.4°	180.0°
C15	C8	C10	C11	0.6°	0.1°
H8	C8	C15	C9	179.3°	180.0°
H8	C8	C10	C11	179.4°	180.0°
C15	C9	C16	H9	180.0°	180.0°
C15	C9	C16	C11	3.1°	0.0°
C9	C16	C11	C10	4.1°	0.0°
C9	C16	C11	C13	175.7°	179.9°
H9	C9	C16	C11	176.9°	180.0°
C10	C11	C13	C16	179.8°	179.9°
C10	C11	C13	C14	3.4°	0.0°
C16	C11	C13	C14	176.8°	179.9°

Definition date:	2010-10-27
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	3OVJ