1XO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C5	doub	1.33Å	1.33Å	Aromatic
C7	S1	sing	1.76Å	1.73Å	Aromatic
C5	C3	sing	1.38Å	1.47Å	Aromatic
S1	C2	sing	1.76Å	1.73Å	Aromatic
C3	C2	doub	1.33Å	1.33Å	Aromatic
C2	C9	sing	1.51Å	1.50Å
C9	N12	sing	1.46Å	1.47Å
C26	C24	doub	1.38Å	1.40Å	Aromatic
C26	C18	sing	1.40Å	1.40Å	Aromatic
C24	C22	sing	1.39Å	1.40Å	Aromatic
N17	C18	sing	1.36Å	1.35Å
N17	C16	doub	1.30Å	1.28Å
C18	C19	doub	1.41Å	1.41Å	Aromatic
C13	C16	sing	1.51Å	1.50Å
C13	N12	sing	1.46Å	1.46Å
C22	C20	doub	1.38Å	1.40Å	Aromatic
C16	N29	sing	1.36Å	1.35Å
C19	C20	sing	1.39Å	1.40Å	Aromatic
C19	C28	sing	1.47Å	1.51Å
N12	C32	sing	1.35Å	1.36Å
N29	C28	sing	1.35Å	1.34Å
C28	O31	doub	1.22Å	1.24Å
C32	C34	sing	1.51Å	1.52Å
C32	O33	doub	1.21Å	1.23Å
C34	C37	sing	1.53Å	1.56Å
C37	C40	sing	1.51Å	1.55Å
C49	C40	doub	1.38Å	1.40Å	Aromatic
C49	C47	sing	1.38Å	1.40Å	Aromatic
C40	C41	sing	1.38Å	1.41Å	Aromatic
C47	C45	doub	1.38Å	1.40Å	Aromatic
C41	C43	doub	1.38Å	1.40Å	Aromatic
C45	C43	sing	1.38Å	1.40Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C20	H8	sing	1.08Å	1.08Å
C22	H9	sing	1.08Å	1.08Å
C24	H10	sing	1.08Å	1.08Å
C26	H11	sing	1.08Å	1.08Å
N29	H12	sing	0.97Å	1.00Å
C34	H13	sing	1.09Å	1.10Å
C34	H14	sing	1.09Å	1.10Å
C37	H15	sing	1.09Å	1.10Å
C37	H16	sing	1.09Å	1.10Å
C41	H17	sing	1.08Å	1.08Å
C43	H18	sing	1.08Å	1.08Å
C45	H19	sing	1.08Å	1.08Å
C47	H20	sing	1.08Å	1.08Å
C49	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C7	S1	113.0°	109.6°
C7	C5	C3	111.7°	114.9°
C7	C5	H2	124.1°	122.5°
C5	C7	H3	123.5°	125.2°
C7	S1	C2	90.5°	91.0°
S1	C7	H3	123.5°	125.2°
C5	C3	C2	112.0°	114.9°
C5	C3	H1	124.0°	122.6°
C3	C5	H2	124.2°	122.6°
S1	C2	C3	112.8°	109.6°
S1	C2	C9	124.0°	125.2°
C3	C2	C9	123.2°	125.2°
C2	C3	H1	124.0°	122.5°
C2	C9	N12	115.9°	109.5°
C2	C9	H4	107.9°	109.5°
C2	C9	H5	107.8°	109.4°
C9	N12	C13	120.6°	120.0°
C9	N12	C32	119.6°	120.0°
N12	C9	H4	107.8°	109.5°
N12	C9	H5	107.8°	109.5°
C24	C26	C18	119.1°	119.6°
C26	C24	C22	119.9°	120.8°
C26	C24	H10	120.1°	119.5°
C24	C26	H11	120.5°	120.2°
C26	C18	N17	119.4°	121.7°
C26	C18	C19	120.9°	119.4°
C18	C26	H11	120.4°	120.1°
C24	C22	C20	121.2°	120.6°
C24	C22	H9	119.4°	119.7°
C22	C24	H10	120.1°	119.6°
C18	N17	C16	121.6°	121.6°
N17	C18	C19	119.7°	119.0°
N17	C16	C13	120.7°	118.3°
N17	C16	N29	124.0°	123.4°
C18	C19	C20	120.0°	120.1°
C18	C19	C28	117.0°	118.0°
C16	C13	N12	118.3°	109.5°
C13	C16	N29	115.1°	118.3°
C16	C13	H6	107.2°	109.5°
C16	C13	H7	107.2°	109.5°
C13	N12	C32	119.9°	120.0°
N12	C13	H6	107.2°	109.5°
N12	C13	H7	107.2°	109.4°
C22	C20	C19	118.8°	119.5°
C22	C20	H8	120.6°	120.2°
C20	C22	H9	119.4°	119.7°
C16	N29	C28	121.4°	120.6°
C16	N29	H12	119.3°	119.7°
C20	C19	C28	122.9°	121.9°
C19	C20	H8	120.6°	120.3°
C19	C28	N29	116.2°	117.4°
C19	C28	O31	121.8°	121.3°
N12	C32	C34	122.5°	120.0°
N12	C32	O33	121.1°	120.0°
N29	C28	O31	122.0°	121.3°
C28	N29	H12	119.3°	119.7°
C34	C32	O33	116.4°	120.0°
C32	C34	C37	109.6°	109.5°
C32	C34	H13	109.4°	109.4°
C32	C34	H14	109.5°	109.5°
C34	C37	C40	112.2°	109.5°
C37	C34	H13	109.5°	109.4°
C37	C34	H14	109.4°	109.5°
C34	C37	H15	108.8°	109.4°
C34	C37	H16	108.8°	109.5°
C37	C40	C49	121.5°	120.0°
C37	C40	C41	120.1°	120.0°
C40	C37	H15	108.8°	109.5°
C40	C37	H16	108.8°	109.5°
C40	C49	C47	121.3°	120.0°
C49	C40	C41	118.4°	120.0°
C40	C49	H21	119.4°	120.0°
C49	C47	C45	119.7°	120.0°
C49	C47	H20	120.1°	120.0°
C47	C49	H21	119.4°	120.0°
C40	C41	C43	120.7°	120.0°
C40	C41	H17	119.7°	120.0°
C47	C45	C43	120.0°	120.0°
C47	C45	H19	120.0°	120.1°
C45	C47	H20	120.1°	120.0°
C41	C43	C45	119.9°	120.0°
C43	C41	H17	119.6°	120.0°
C41	C43	H18	120.1°	120.0°
C45	C43	H18	120.1°	120.0°
C43	C45	H19	120.0°	120.0°
H4	C9	H5	109.5°	109.5°
H6	C13	H7	109.5°	109.5°
H13	C34	H14	109.4°	109.5°
H15	C37	H16	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C7	S1	H3	180.0°	179.9°
C7	C5	C3	H2	180.0°	180.0°
C5	C7	S1	C2	0.3°	0.1°
C7	C5	C3	C2	0.0°	0.0°
C7	C5	C3	H1	180.0°	179.9°
S1	C7	C5	C3	0.2°	0.0°
C7	S1	C2	C3	0.3°	0.1°
C7	S1	C2	C9	178.7°	180.0°
S1	C7	C5	H2	179.8°	180.0°
C5	C3	C2	S1	0.3°	0.0°
C5	C3	C2	H1	180.0°	179.9°
C5	C3	C2	C9	178.7°	180.0°
C3	C5	C7	H3	179.8°	179.9°
S1	C2	C3	C9	178.4°	180.0°
S1	C2	C9	N12	44.2°	90.0°
S1	C2	C3	H1	179.8°	180.0°
C2	S1	C7	H3	179.7°	180.0°
S1	C2	C9	H4	165.1°	30.0°
S1	C2	C9	H5	76.7°	150.0°
C3	C2	C9	N12	137.6°	90.0°
C2	C3	C5	H2	180.0°	180.0°
C3	C2	C9	H4	16.6°	150.0°
C3	C2	C9	H5	101.5°	30.0°
C2	C9	N12	H4	120.9°	120.0°
C2	C9	N12	H5	120.9°	120.0°
C2	C9	N12	C13	78.3°	90.0°
C2	C9	N12	C32	101.6°	90.0°
C9	C2	C3	H1	1.4°	0.0°
C2	C9	H4	H5	117.1°	120.0°
C9	N12	C13	C16	108.5°	90.0°
C9	N12	C13	C32	180.0°	179.9°
C9	N12	C32	C34	2.7°	0.1°
C9	N12	C32	O33	179.8°	180.0°
N12	C9	H4	H5	117.1°	120.0°
C9	N12	C13	H6	130.3°	150.0°
C9	N12	C13	H7	12.8°	30.0°
C24	C26	C18	H11	180.0°	179.9°
C26	C24	C22	H10	180.0°	179.9°
C24	C26	C18	N17	179.7°	180.0°
C24	C26	C18	C19	0.1°	0.0°
C26	C24	C22	C20	0.0°	0.0°
C26	C24	C22	H9	180.0°	180.0°
C18	C26	C24	C22	0.0°	0.1°
C26	C18	N17	C19	179.9°	180.0°
C26	C18	N17	C16	177.8°	180.0°
C26	C18	C19	C20	0.2°	0.0°
C26	C18	C19	C28	179.1°	180.0°
C18	C26	C24	H10	180.0°	180.0°
C24	C22	C20	H9	180.0°	180.0°
C24	C22	C20	C19	0.1°	0.0°
C24	C22	C20	H8	180.0°	180.0°
C22	C24	C26	H11	180.0°	180.0°
C18	N17	C16	C13	179.1°	180.0°
C18	N17	C16	N29	4.2°	0.3°
N17	C18	C19	C20	179.7°	180.0°
N17	C18	C19	C28	1.0°	0.0°
N17	C18	C26	H11	0.3°	0.0°
C16	N17	C18	C19	2.1°	0.0°
N17	C16	C13	N29	175.4°	179.7°
N17	C16	C13	N12	39.4°	0.3°
N17	C16	N29	C28	2.8°	0.6°
N17	C16	C13	H6	160.7°	119.7°
N17	C16	C13	H7	81.8°	120.2°
N17	C16	N29	H12	177.1°	179.7°
C18	C19	C20	C22	0.1°	0.0°
C18	C19	C20	C28	179.3°	180.0°
C18	C19	C28	N29	2.2°	0.3°
C18	C19	C28	O31	176.6°	180.0°
C18	C19	C20	H8	179.9°	180.0°
C19	C18	C26	H11	179.9°	180.0°
C16	C13	N12	H6	121.3°	120.0°
C16	C13	N12	H7	121.2°	120.0°
C16	C13	N12	C32	71.5°	90.0°
C13	C16	N29	C28	178.0°	179.7°
C16	C13	H6	H7	116.0°	120.0°
C13	C16	N29	H12	1.9°	0.0°
N12	C13	C16	N29	145.2°	180.0°
C13	N12	C32	C34	177.3°	180.0°
C13	N12	C32	O33	0.2°	0.1°
C13	N12	C9	H4	160.7°	150.0°
C13	N12	C9	H5	42.6°	30.0°
N12	C13	H6	H7	116.0°	120.0°
C22	C20	C19	H8	180.0°	180.0°
C22	C20	C19	C28	179.1°	180.0°
C20	C22	C24	H10	180.0°	180.0°
C16	N29	C28	C19	0.4°	0.6°
C16	N29	C28	H12	180.0°	179.7°
C16	N29	C28	O31	178.3°	179.7°
N29	C16	C13	H6	23.9°	60.0°
N29	C16	C13	H7	93.5°	60.0°
C20	C19	C28	N29	178.5°	179.7°
C20	C19	C28	O31	2.7°	0.0°
C19	C20	C22	H9	179.9°	180.0°
C19	C28	N29	O31	178.7°	179.7°
C28	C19	C20	H8	0.8°	0.0°
C19	C28	N29	H12	179.6°	179.7°
N12	C32	C34	O33	177.5°	179.9°
N12	C32	C34	C37	81.7°	180.0°
C32	N12	C9	H4	19.3°	30.0°
C32	N12	C9	H5	137.4°	150.1°
C32	N12	C13	H6	49.7°	30.0°
C32	N12	C13	H7	167.2°	150.0°
N12	C32	C34	H13	38.3°	60.1°
N12	C32	C34	H14	158.3°	59.9°
O31	C28	N29	H12	1.7°	0.0°
C32	C34	C37	H13	120.0°	119.9°
C32	C34	C37	H14	120.0°	120.1°
C32	C34	C37	C40	63.4°	180.0°
C32	C34	H13	H14	120.0°	120.0°
C32	C34	C37	H15	57.0°	60.0°
C32	C34	C37	H16	176.2°	59.9°
O33	C32	C34	C37	95.8°	0.1°
O33	C32	C34	H13	144.1°	120.0°
O33	C32	C34	H14	24.2°	120.0°
C34	C37	C40	H15	120.4°	120.0°
C34	C37	C40	H16	120.4°	120.0°
C34	C37	C40	C49	79.2°	90.3°
C34	C37	C40	C41	100.9°	90.0°
C37	C34	H13	H14	119.9°	120.0°
C34	C37	H15	H16	118.7°	119.9°
C37	C40	C49	C41	179.9°	179.7°
C37	C40	C49	C47	179.9°	179.7°
C37	C40	C41	C43	180.0°	180.0°
C40	C37	C34	H13	176.6°	60.0°
C40	C37	C34	H14	56.7°	59.9°
C40	C37	H15	H16	118.7°	120.1°
C37	C40	C41	H17	0.1°	0.1°
C37	C40	C49	H21	0.2°	0.1°
C40	C49	C47	H21	180.0°	179.6°
C40	C49	C47	C45	0.2°	0.6°
C49	C40	C41	C43	0.1°	0.3°
C49	C40	C37	H15	41.2°	149.7°
C49	C40	C37	H16	160.4°	29.7°
C49	C40	C41	H17	179.9°	179.8°
C40	C49	C47	H20	179.8°	179.7°
C47	C49	C40	C41	0.2°	0.6°
C49	C47	C45	H20	180.0°	179.7°
C49	C47	C45	C43	0.1°	0.3°
C49	C47	C45	H19	180.0°	179.7°
C40	C41	C43	H17	180.0°	179.9°
C40	C41	C43	C45	0.0°	0.0°
C41	C40	C37	H15	138.7°	30.0°
C41	C40	C37	H16	19.5°	150.0°
C40	C41	C43	H18	180.0°	180.0°
C41	C40	C49	H21	179.7°	179.8°
C47	C45	C43	C41	0.0°	0.1°
C47	C45	C43	H19	180.0°	180.0°
C47	C45	C43	H18	180.0°	180.0°
C45	C47	C49	H21	179.8°	179.8°
C41	C43	C45	H18	180.0°	179.9°
C41	C43	C45	H19	179.9°	180.0°
C45	C43	C41	H17	180.0°	179.9°
C43	C45	C47	H20	179.9°	180.0°
H1	C3	C5	H2	0.0°	0.0°
H2	C5	C7	H3	0.2°	0.1°
H8	C20	C22	H9	0.1°	0.0°
H9	C22	C24	H10	0.0°	0.1°
H10	C24	C26	H11	0.0°	0.1°
H13	C34	C37	H15	63.0°	180.0°
H13	C34	C37	H16	56.2°	60.0°
H14	C34	C37	H15	177.1°	60.1°
H14	C34	C37	H16	63.8°	180.0°
H17	C41	C43	H18	0.0°	0.0°
H18	C43	C45	H19	0.0°	0.0°
H19	C45	C47	H20	0.1°	0.0°
H20	C47	C49	H21	0.2°	0.0°

Release date:	2013-08-14
Definition date:	2013-07-30
Last modified:	2013-08-09
Release status:	REL
Processing site:	RCSB
Derived from:	4LI6