IZX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C1	doub	1.42Å	1.39Å	Aromatic
C1	C7	sing	1.45Å	1.39Å	Aromatic
C1	C2	sing	1.40Å	1.38Å	Aromatic
C4	C2	doub	1.40Å	1.38Å	Aromatic
C2	S9	sing	1.76Å	1.60Å	Aromatic
O13	C3	sing	1.36Å	1.37Å
C5	C3	sing	1.38Å	1.40Å	Aromatic
C6	C4	sing	1.37Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	C8	doub	1.32Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C10	sing	1.51Å	1.47Å
C8	S9	sing	1.75Å	1.61Å	Aromatic
N11	C10	sing	1.47Å	1.30Å
C10	N12	sing	1.47Å	1.38Å
N11	HN1C	sing	1.01Å	1.00Å
N12	HN12	sing	1.01Å	1.00Å
N12	HN1A	sing	1.01Å	1.00Å
C14	O13	sing	1.43Å	1.43Å
C21	C14	sing	1.51Å	1.52Å
C15	C14	sing	1.51Å	1.52Å
C14	H14	sing	1.09Å	1.10Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C15	C17	sing	1.38Å	1.39Å	Aromatic
C18	C16	sing	1.38Å	1.38Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C19	C17	doub	1.38Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C20	doub	1.38Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C20	C19	sing	1.38Å	1.38Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
O22	C21	sing	1.34Å	1.23Å	Aromatic
N24	C21	doub	1.31Å	1.33Å	Aromatic
N23	O22	sing	1.21Å	1.24Å	Aromatic
N23	C25	doub	1.31Å	1.35Å	Aromatic
C25	N24	sing	1.35Å	1.32Å	Aromatic
C26	C25	sing	1.48Å	1.48Å	Aromatic
C28	C26	doub	1.39Å	1.39Å	Aromatic
C26	C27	sing	1.39Å	1.40Å	Aromatic
C29	C27	doub	1.38Å	1.39Å	Aromatic
C27	H27	sing	1.08Å	1.08Å
C30	C28	sing	1.38Å	1.39Å	Aromatic
C28	H28	sing	1.08Å	1.08Å
C31	C29	sing	1.38Å	1.39Å	Aromatic
C29	H29	sing	1.08Å	1.08Å
C30	C31	doub	1.38Å	1.39Å	Aromatic
C30	H30	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
N11	HN1D	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C1	C7	127.2°	129.3°
C3	C1	C2	120.5°	118.8°
C1	C3	O13	117.4°	119.9°
C1	C3	C5	118.1°	120.3°
C7	C1	C2	112.3°	111.8°
C1	C7	C8	111.1°	114.9°
C1	C7	H7	124.4°	122.5°
C1	C2	C4	121.8°	119.8°
C1	C2	S9	109.4°	109.7°
C4	C2	S9	128.8°	130.5°
C2	C4	C6	118.5°	120.5°
C2	C4	H4	120.7°	119.8°
C2	S9	C8	97.8°	92.2°
O13	C3	C5	124.5°	119.8°
C3	O13	C14	130.4°	117.0°
C3	C5	C6	121.0°	120.4°
C3	C5	H5	119.5°	119.8°
C6	C4	H4	120.8°	119.7°
C4	C6	C5	120.1°	120.2°
C4	C6	H6	119.9°	119.9°
C6	C5	H5	119.5°	119.8°
C5	C6	H6	120.0°	119.9°
C8	C7	H7	124.4°	122.6°
C7	C8	C10	126.4°	124.3°
C7	C8	S9	109.4°	111.4°
C10	C8	S9	124.2°	124.3°
C8	C10	N11	121.9°	109.5°
C8	C10	N12	118.4°	109.5°
C8	C10	H10	82.2°	109.5°
N11	C10	N12	119.7°	109.4°
C10	N11	HN1C	109.5°	111.0°
N11	C10	H10	39.8°	109.5°
C10	N11	HN1D	109.4°	111.0°
C10	N12	HN12	109.5°	111.0°
C10	N12	HN1A	109.5°	111.0°
N12	C10	H10	159.1°	109.4°
HN1C	N11	HN1D	109.4°	111.0°
HN12	N12	HN1A	109.5°	111.0°
O13	C14	C21	106.2°	109.5°
O13	C14	C15	109.3°	109.5°
O13	C14	H14	114.1°	109.5°
C21	C14	C15	115.7°	109.5°
C21	C14	H14	107.4°	109.4°
C14	C21	O22	129.5°	126.4°
C14	C21	N24	118.9°	126.5°
C15	C14	H14	104.3°	109.4°
C14	C15	C16	121.0°	119.9°
C14	C15	C17	118.9°	120.1°
C16	C15	C17	120.1°	120.0°
C15	C16	C18	119.8°	120.0°
C15	C16	H16	120.1°	120.0°
C15	C17	C19	120.2°	120.0°
C15	C17	H17	119.9°	120.0°
C18	C16	H16	120.1°	120.0°
C16	C18	C20	119.7°	120.0°
C16	C18	H18	120.2°	120.0°
C19	C17	H17	119.9°	120.0°
C17	C19	C20	119.6°	120.0°
C17	C19	H19	120.2°	120.0°
C20	C18	H18	120.2°	120.0°
C18	C20	C19	120.6°	120.0°
C18	C20	H20	119.7°	120.0°
C20	C19	H19	120.2°	120.0°
C19	C20	H20	119.7°	120.0°
O22	C21	N24	111.5°	107.1°
C21	O22	N23	109.9°	110.0°
C21	N24	C25	103.5°	105.6°
O22	N23	C25	108.2°	110.1°
N23	C25	N24	106.8°	107.2°
N23	C25	C26	129.5°	126.4°
N24	C25	C26	123.6°	126.4°
C25	C26	C28	120.0°	120.1°
C25	C26	C27	120.4°	120.1°
C28	C26	C27	119.6°	119.7°
C26	C28	C30	119.5°	119.9°
C26	C28	H28	120.2°	120.1°
C26	C27	C29	120.7°	119.9°
C26	C27	H27	119.7°	120.1°
C29	C27	H27	119.7°	120.1°
C27	C29	C31	119.4°	120.1°
C27	C29	H29	120.3°	119.9°
C30	C28	H28	120.2°	120.0°
C28	C30	C31	120.8°	120.1°
C28	C30	H30	119.6°	120.0°
C31	C29	H29	120.3°	119.9°
C29	C31	C30	119.9°	120.2°
C29	C31	H31	120.0°	119.9°
C31	C30	H30	119.6°	119.9°
C30	C31	H31	120.1°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C1	C7	C2	179.8°	179.7°
C3	C1	C2	C4	0.1°	0.3°
C3	C1	C2	S9	179.9°	179.7°
C1	C3	O13	C5	180.0°	180.0°
C1	C3	C5	C6	0.3°	0.1°
C1	C3	C5	H5	179.7°	180.0°
C3	C1	C7	C8	179.8°	179.7°
C3	C1	C7	H7	0.2°	0.3°
C1	C3	O13	C14	173.5°	174.5°
C7	C1	C2	C4	179.9°	179.9°
C7	C1	C2	S9	0.3°	0.0°
C7	C1	C3	O13	0.0°	0.1°
C7	C1	C3	C5	180.0°	180.0°
C1	C7	C8	H7	180.0°	180.0°
C1	C7	C8	C10	179.8°	180.0°
C1	C7	C8	S9	0.2°	0.0°
C1	C2	C4	S9	179.7°	180.0°
C2	C1	C3	O13	179.8°	179.7°
C2	C1	C3	C5	0.2°	0.3°
C1	C2	C4	C6	0.1°	0.0°
C1	C2	C4	H4	179.9°	180.0°
C2	C1	C7	C8	0.1°	0.0°
C2	C1	C7	H7	179.9°	180.0°
C1	C2	S9	C8	0.3°	0.0°
C2	C4	C6	H4	180.0°	180.0°
C2	C4	C6	C5	0.2°	0.2°
C2	C4	C6	H6	179.8°	179.9°
C4	C2	S9	C8	179.9°	180.0°
S9	C2	C4	C6	179.8°	179.9°
S9	C2	C4	H4	0.2°	0.0°
C2	S9	C8	C7	0.3°	0.0°
C2	S9	C8	C10	179.9°	180.0°
O13	C3	C5	C6	179.7°	179.9°
O13	C3	C5	H5	0.3°	0.0°
C3	O13	C14	C21	126.6°	155.4°
C3	O13	C14	C15	107.9°	84.5°
C3	O13	C14	H14	8.4°	35.5°
C3	C5	C6	C4	0.3°	0.1°
C3	C5	C6	H5	180.0°	179.9°
C3	C5	C6	H6	179.7°	180.0°
C5	C3	O13	C14	6.5°	5.5°
C4	C6	C5	H6	180.0°	179.9°
C4	C6	C5	H5	179.7°	179.8°
H4	C4	C6	C5	179.8°	179.8°
H4	C4	C6	H6	0.2°	0.1°
H5	C5	C6	H6	0.3°	0.1°
C7	C8	C10	S9	179.5°	179.9°
C7	C8	C10	N11	7.0°	30.0°
C7	C8	C10	N12	173.1°	150.0°
C7	C8	C10	H10	3.6°	90.0°
H7	C7	C8	C10	0.2°	0.0°
H7	C7	C8	S9	179.8°	180.0°
C8	C10	N11	N12	179.9°	120.0°
C8	C10	N11	H10	5.3°	120.1°
C8	C10	N12	H10	170.8°	120.0°
C8	C10	N11	HN1C	180.0°	56.0°
C8	C10	N12	HN12	180.0°	176.1°
C8	C10	N12	HN1A	60.0°	60.0°
C8	C10	N11	HN1D	60.0°	180.0°
S9	C8	C10	N11	172.5°	150.0°
S9	C8	C10	N12	7.4°	30.0°
S9	C8	C10	H10	175.9°	90.0°
N11	C10	N12	H10	9.3°	120.0°
C10	N11	HN1C	HN1D	120.0°	124.0°
N11	C10	N12	HN12	0.1°	63.9°
N11	C10	N12	HN1A	120.1°	60.0°
N12	C10	N11	HN1C	0.1°	64.0°
C10	N12	HN12	HN1A	120.0°	123.9°
N12	C10	N11	HN1D	119.9°	60.0°
HN1C	N11	C10	H10	174.7°	176.1°
HN12	N12	C10	H10	9.2°	56.0°
HN1A	N12	C10	H10	110.8°	180.0°
O13	C14	C21	C15	121.5°	120.1°
O13	C14	C21	H14	122.5°	120.0°
O13	C14	C15	H14	122.4°	120.0°
O13	C14	C15	C16	132.9°	34.7°
O13	C14	C15	C17	44.2°	145.0°
O13	C14	C21	O22	98.9°	45.1°
O13	C14	C21	N24	79.1°	135.3°
C21	C14	C15	H14	117.8°	119.9°
C21	C14	C15	C16	107.3°	85.3°
C21	C14	C15	C17	75.6°	95.0°
C14	C21	O22	N24	178.1°	179.7°
C14	C21	O22	N23	179.2°	180.0°
C14	C21	N24	C25	179.2°	179.9°
C14	C15	C16	C17	177.1°	179.7°
C14	C15	C16	C18	178.6°	180.0°
C14	C15	C16	H16	1.4°	0.0°
C14	C15	C17	C19	178.7°	180.0°
C14	C15	C17	H17	1.3°	0.0°
C15	C14	C21	O22	22.5°	75.0°
C15	C14	C21	N24	159.5°	104.6°
H14	C14	C15	C16	10.5°	154.8°
H14	C14	C15	C17	166.6°	25.0°
H14	C14	C21	O22	138.5°	165.1°
H14	C14	C21	N24	43.5°	15.3°
C15	C16	C18	H16	180.0°	180.0°
C16	C15	C17	C19	1.6°	0.3°
C16	C15	C17	H17	178.4°	179.7°
C15	C16	C18	C20	0.8°	0.0°
C15	C16	C18	H18	179.2°	180.0°
C17	C15	C16	C18	1.4°	0.3°
C17	C15	C16	H16	178.6°	179.7°
C15	C17	C19	H17	180.0°	180.0°
C15	C17	C19	C20	1.0°	0.0°
C15	C17	C19	H19	179.0°	180.0°
C16	C18	C20	H18	180.0°	180.0°
C16	C18	C20	C19	0.2°	0.3°
C16	C18	C20	H20	179.8°	180.0°
H16	C16	C18	C20	179.2°	180.0°
H16	C16	C18	H18	0.8°	0.0°
C17	C19	C20	C18	0.3°	0.3°
C17	C19	C20	H19	180.0°	180.0°
C17	C19	C20	H20	179.7°	179.9°
H17	C17	C19	C20	179.0°	179.9°
H17	C17	C19	H19	1.0°	0.0°
C18	C20	C19	H20	180.0°	179.7°
C18	C20	C19	H19	179.7°	179.7°
H18	C18	C20	C19	179.8°	179.7°
H18	C18	C20	H20	0.2°	0.0°
H19	C19	C20	H20	0.3°	0.0°
C21	O22	N23	C25	0.8°	0.0°
O22	C21	N24	C25	0.9°	0.5°
N24	C21	O22	N23	1.0°	0.3°
C21	N24	C25	N23	0.4°	0.5°
C21	N24	C25	C26	179.4°	179.8°
O22	N23	C25	N24	0.2°	0.3°
O22	N23	C25	C26	180.0°	180.0°
N23	C25	N24	C26	179.8°	179.7°
N23	C25	C26	C28	13.5°	179.7°
N23	C25	C26	C27	167.1°	0.0°
N24	C25	C26	C28	166.2°	0.0°
N24	C25	C26	C27	13.1°	179.6°
C25	C26	C28	C27	179.4°	179.6°
C25	C26	C27	C29	179.5°	180.0°
C25	C26	C27	H27	0.5°	0.1°
C25	C26	C28	C30	179.6°	180.0°
C25	C26	C28	H28	0.4°	0.1°
C28	C26	C27	C29	0.1°	0.3°
C28	C26	C27	H27	179.8°	179.8°
C26	C28	C30	H28	180.0°	179.9°
C26	C28	C30	C31	0.3°	0.1°
C26	C28	C30	H30	179.7°	180.0°
C26	C27	C29	H27	180.0°	179.9°
C27	C26	C28	C30	0.2°	0.4°
C27	C26	C28	H28	179.8°	179.8°
C26	C27	C29	C31	0.1°	0.0°
C26	C27	C29	H29	180.0°	179.9°
C27	C29	C31	H29	180.0°	179.9°
C27	C29	C31	C30	0.1°	0.2°
C27	C29	C31	H31	179.9°	180.0°
H27	C27	C29	C31	179.9°	179.9°
H27	C27	C29	H29	0.1°	0.0°
C28	C30	C31	C29	0.2°	0.2°
C28	C30	C31	H30	180.0°	179.9°
C28	C30	C31	H31	179.8°	179.9°
H28	C28	C30	C31	179.7°	180.0°
H28	C28	C30	H30	0.3°	0.1°
C29	C31	C30	H31	180.0°	179.8°
C29	C31	C30	H30	179.8°	179.7°
H29	C29	C31	C30	179.9°	179.9°
H29	C29	C31	H31	0.1°	0.1°
H30	C30	C31	H31	0.2°	0.0°
H10	C10	N11	HN1D	65.3°	59.9°

Definition date:	2010-01-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3LC5