1RO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S2	C21	sing	1.76Å	1.73Å	Aromatic
S2	C19	sing	1.76Å	1.73Å	Aromatic
C18	C19	sing	1.51Å	1.52Å
C18	N3	sing	1.47Å	1.47Å
C21	C22	doub	1.33Å	1.40Å	Aromatic
C19	C23	doub	1.33Å	1.39Å	Aromatic
N3	C15	sing	1.37Å	1.34Å
C22	C23	sing	1.38Å	1.40Å	Aromatic
C15	N2	doub	1.31Å	1.34Å
C15	S1	sing	1.77Å	1.75Å
N2	C13	sing	1.32Å	1.32Å
S1	C12	sing	1.78Å	1.74Å
C13	C12	sing	1.47Å	1.49Å
C13	O1	doub	1.22Å	1.28Å
C12	C11	doub	1.36Å	1.48Å
C11	C1	sing	1.47Å	1.48Å
C2	C1	doub	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.40Å	1.39Å	Aromatic
C7	C3	doub	1.41Å	1.39Å	Aromatic
C7	C8	sing	1.37Å	1.39Å	Aromatic
C1	C6	sing	1.41Å	1.40Å	Aromatic
C3	C4	sing	1.42Å	1.48Å	Aromatic
C8	C9	doub	1.39Å	1.40Å	Aromatic
C6	C5	doub	1.36Å	1.40Å	Aromatic
C4	C5	sing	1.41Å	1.39Å	Aromatic
C4	N1	doub	1.34Å	1.35Å	Aromatic
C9	N1	sing	1.31Å	1.35Å	Aromatic
N3	H1	sing	0.97Å	1.00Å
C18	H2	sing	1.09Å	1.10Å
C18	H3	sing	1.09Å	1.10Å
C23	H4	sing	1.08Å	1.08Å
C22	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
C5	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
C7	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	S2	C19	95.9°	91.0°
S2	C21	C22	106.6°	109.6°
S2	C21	H6	126.7°	125.2°
S2	C19	C18	118.9°	125.2°
S2	C19	C23	107.9°	109.6°
C19	C18	N3	116.4°	109.5°
C18	C19	C23	133.3°	125.2°
C19	C18	H2	107.7°	109.4°
C19	C18	H3	107.7°	109.5°
C18	N3	C15	119.4°	120.0°
C18	N3	H1	120.3°	120.0°
N3	C18	H2	107.7°	109.5°
N3	C18	H3	107.7°	109.5°
C21	C22	C23	115.8°	114.9°
C21	C22	H5	122.1°	122.5°
C22	C21	H6	126.7°	125.2°
C19	C23	C22	113.7°	114.9°
C19	C23	H4	123.1°	122.5°
N3	C15	N2	115.4°	126.5°
N3	C15	S1	128.3°	126.4°
C15	N3	H1	120.3°	120.1°
C22	C23	H4	123.1°	122.6°
C23	C22	H5	122.1°	122.6°
N2	C15	S1	116.3°	107.1°
C15	N2	C13	109.7°	120.4°
C15	S1	C12	90.2°	94.3°
N2	C13	C12	117.8°	114.6°
N2	C13	O1	116.5°	122.7°
S1	C12	C13	106.0°	103.6°
S1	C12	C11	125.1°	128.2°
C12	C13	O1	125.7°	122.7°
C13	C12	C11	128.9°	128.3°
C12	C11	C1	117.4°	120.0°
C12	C11	H7	121.3°	120.0°
C11	C1	C2	118.6°	119.8°
C11	C1	C6	121.2°	119.8°
C1	C11	H7	121.3°	120.0°
C1	C2	C3	121.5°	119.3°
C2	C1	C6	120.2°	120.3°
C1	C2	H13	119.3°	120.3°
C2	C3	C7	122.2°	121.2°
C2	C3	C4	118.2°	119.8°
C3	C2	H13	119.3°	120.3°
C3	C7	C8	118.3°	118.1°
C7	C3	C4	119.6°	119.0°
C3	C7	H12	120.9°	120.9°
C7	C8	C9	120.2°	119.9°
C7	C8	H11	119.9°	120.1°
C8	C7	H12	120.8°	121.0°
C1	C6	C5	120.4°	120.9°
C1	C6	H8	119.8°	119.6°
C3	C4	C5	118.9°	119.4°
C3	C4	N1	118.8°	119.7°
C8	C9	N1	122.3°	121.7°
C8	C9	H10	118.9°	119.1°
C9	C8	H11	119.9°	120.0°
C6	C5	C4	120.7°	120.1°
C5	C6	H8	119.8°	119.5°
C6	C5	H9	119.6°	120.0°
C5	C4	N1	122.2°	120.8°
C4	C5	H9	119.6°	119.9°
C4	N1	C9	120.8°	121.4°
N1	C9	H10	118.9°	119.1°
H2	C18	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	S2	C19	C18	180.0°	180.0°
S2	C21	C22	H6	180.0°	179.9°
C21	S2	C19	C23	0.1°	0.3°
S2	C21	C22	C23	0.2°	0.2°
S2	C21	C22	H5	179.8°	179.8°
S2	C19	C18	C23	179.8°	179.7°
S2	C19	C18	N3	60.6°	90.3°
C19	S2	C21	C22	0.2°	0.3°
S2	C19	C23	C22	0.0°	0.3°
S2	C19	C18	H2	60.4°	149.7°
S2	C19	C18	H3	178.4°	29.7°
S2	C19	C23	H4	180.0°	179.8°
C19	S2	C21	H6	179.8°	179.8°
C19	C18	N3	H2	121.0°	120.0°
C19	C18	N3	H3	121.0°	120.0°
C19	C18	N3	C15	37.2°	180.0°
C18	C19	C23	C22	179.8°	180.0°
C19	C18	N3	H1	142.8°	0.0°
C19	C18	H2	H3	116.9°	120.0°
C18	C19	C23	H4	0.2°	0.1°
N3	C18	C19	C23	119.3°	90.0°
C18	N3	C15	H1	180.0°	179.9°
C18	N3	C15	N2	2.6°	0.1°
C18	N3	C15	S1	177.8°	180.0°
N3	C18	H2	H3	116.8°	120.0°
C21	C22	C23	C19	0.2°	0.0°
C21	C22	C23	H5	180.0°	180.0°
C21	C22	C23	H4	179.9°	180.0°
C19	C23	C22	H4	180.0°	179.9°
C23	C19	C18	H2	119.7°	30.0°
C23	C19	C18	H3	1.7°	150.0°
C19	C23	C22	H5	179.8°	180.0°
N3	C15	N2	S1	179.7°	179.9°
N3	C15	N2	C13	179.4°	179.9°
N3	C15	S1	C12	179.3°	179.9°
C15	N3	C18	H2	158.2°	60.0°
C15	N3	C18	H3	83.8°	60.1°
C23	C22	C21	H6	179.8°	179.9°
N2	C15	S1	C12	0.3°	0.0°
C15	N2	C13	C12	0.2°	0.1°
C15	N2	C13	O1	179.8°	179.7°
N2	C15	N3	H1	177.5°	180.0°
S1	C15	N2	C13	0.3°	0.0°
C15	S1	C12	C13	0.2°	0.0°
C15	S1	C12	C11	179.6°	179.7°
S1	C15	N3	H1	2.2°	0.1°
N2	C13	C12	S1	0.0°	0.1°
N2	C13	C12	O1	179.6°	179.8°
N2	C13	C12	C11	179.7°	179.8°
S1	C12	C13	C11	179.8°	179.7°
S1	C12	C13	O1	179.6°	179.7°
S1	C12	C11	C1	179.9°	171.4°
S1	C12	C11	H7	0.1°	8.6°
C13	C12	C11	C1	0.4°	8.2°
C13	C12	C11	H7	179.7°	171.8°
O1	C13	C12	C11	0.7°	0.0°
C12	C11	C1	H7	180.0°	180.0°
C12	C11	C1	C2	29.6°	40.5°
C12	C11	C1	C6	150.8°	139.8°
C11	C1	C2	C6	179.6°	179.7°
C11	C1	C2	C3	178.9°	179.7°
C11	C1	C6	C5	179.3°	180.0°
C11	C1	C6	H8	0.7°	0.0°
C11	C1	C2	H13	1.1°	0.0°
C1	C2	C3	H13	180.0°	179.7°
C1	C2	C3	C7	179.2°	179.8°
C1	C2	C3	C4	1.0°	0.6°
C2	C1	C6	C5	1.0°	0.3°
C2	C1	C11	H7	150.4°	139.6°
C2	C1	C6	H8	179.0°	179.8°
C2	C3	C7	C4	179.8°	179.7°
C2	C3	C7	C8	179.4°	179.7°
C3	C2	C1	C6	1.4°	0.5°
C2	C3	C4	C5	0.3°	0.3°
C2	C3	C4	N1	179.3°	179.7°
C2	C3	C7	H12	0.6°	0.3°
C3	C7	C8	H12	180.0°	180.0°
C3	C7	C8	C9	0.1°	0.0°
C7	C3	C4	C5	179.9°	180.0°
C7	C3	C4	N1	0.5°	0.0°
C3	C7	C8	H11	179.8°	179.9°
C7	C3	C2	H13	0.8°	0.1°
C8	C7	C3	C4	0.3°	0.0°
C7	C8	C9	H11	180.0°	179.9°
C7	C8	C9	N1	0.1°	0.0°
C7	C8	C9	H10	179.9°	180.0°
C1	C6	C5	H8	180.0°	180.0°
C1	C6	C5	C4	0.3°	0.0°
C6	C1	C11	H7	29.2°	40.2°
C1	C6	C5	H9	179.7°	180.0°
C6	C1	C2	H13	178.6°	179.8°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	N1	179.6°	180.0°
C3	C4	N1	C9	0.4°	0.0°
C3	C4	C5	H9	179.9°	180.0°
C4	C3	C7	H12	179.7°	180.0°
C4	C3	C2	H13	179.0°	179.7°
C8	C9	N1	C4	0.2°	0.0°
C8	C9	N1	H10	180.0°	180.0°
C9	C8	C7	H12	179.9°	180.0°
C6	C5	C4	H9	180.0°	180.0°
C6	C5	C4	N1	179.6°	180.0°
C5	C4	N1	C9	180.0°	180.0°
C4	C5	C6	H8	179.7°	180.0°
N1	C4	C5	H9	0.4°	0.0°
C4	N1	C9	H10	179.8°	180.0°
N1	C9	C8	H11	179.9°	180.0°
H1	N3	C18	H2	21.8°	119.9°
H1	N3	C18	H3	96.2°	120.0°
H4	C23	C22	H5	0.1°	0.1°
H5	C22	C21	H6	0.2°	0.1°
H8	C6	C5	H9	0.3°	0.0°
H10	C9	C8	H11	0.1°	0.1°
H11	C8	C7	H12	0.1°	0.1°

Release date:	2013-02-01
Definition date:	2012-05-04
Last modified:	2013-02-01
Release status:	REL
Processing site:	RCSB
Derived from:	4EOI