X46

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.49Å	Aromatic
C1	C5	sing	1.38Å	1.48Å	Aromatic
N1	C13	sing	1.31Å	1.36Å	Aromatic
N1	C14	doub	1.30Å	1.36Å	Aromatic
S1	C12	sing	1.76Å	1.70Å	Aromatic
S1	C14	sing	1.71Å	1.72Å	Aromatic
C2	C3	sing	1.39Å	1.45Å	Aromatic
C2	O6	sing	1.36Å	1.43Å
N2	C13	sing	1.39Å	1.36Å
C3	C10	doub	1.40Å	1.49Å	Aromatic
N3	C14	sing	1.38Å	1.40Å
N3	C15	sing	1.40Å	1.41Å
O3	C11	doub	1.22Å	1.36Å
C4	C5	doub	1.38Å	1.45Å	Aromatic
C4	C10	sing	1.40Å	1.48Å	Aromatic
O6	C7	sing	1.43Å	1.34Å
C10	C11	sing	1.48Å	1.51Å
C11	C12	sing	1.41Å	1.51Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.39Å	1.52Å	Aromatic
C15	C20	sing	1.39Å	1.48Å	Aromatic
C16	C17	sing	1.38Å	1.44Å	Aromatic
C17	C18	doub	1.38Å	1.46Å	Aromatic
C18	C19	sing	1.38Å	1.48Å	Aromatic
C19	C20	doub	1.38Å	1.44Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
N2	HN2	sing	0.97Å	1.00Å
N2	HN2A	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
N3	HN3	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C7	H7B	sing	1.09Å	1.10Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	120.5°	120.2°
C1	C2	C3	119.2°	120.0°
C1	C2	O6	123.2°	120.0°
C2	C1	H1	119.8°	119.9°
C1	C5	C4	119.3°	120.2°
C5	C1	H1	119.8°	119.9°
C1	C5	H5	120.3°	119.9°
C13	N1	C14	111.0°	117.3°
N1	C13	N2	122.6°	123.2°
N1	C13	C12	113.7°	113.6°
N1	C14	S1	113.8°	110.8°
N1	C14	N3	120.8°	124.6°
C12	S1	C14	89.8°	90.5°
S1	C12	C11	121.7°	126.1°
S1	C12	C13	111.6°	107.7°
S1	C14	N3	125.4°	124.6°
C3	C2	O6	117.6°	120.0°
C2	C3	C10	120.9°	119.8°
C2	C3	H3	119.5°	120.1°
C2	O6	C7	125.9°	117.0°
N2	C13	C12	123.6°	123.2°
C13	N2	HN2	109.5°	120.0°
C13	N2	HN2A	109.5°	120.0°
C3	C10	C4	118.7°	119.8°
C3	C10	C11	121.6°	120.1°
C10	C3	H3	119.5°	120.1°
C14	N3	C15	129.5°	120.0°
C14	N3	HN3	115.3°	120.0°
N3	C15	C16	125.1°	120.1°
N3	C15	C20	117.5°	120.1°
C15	N3	HN3	115.2°	120.0°
O3	C11	C10	120.8°	120.0°
O3	C11	C12	118.5°	120.0°
C5	C4	C10	121.3°	120.0°
C5	C4	H4	119.3°	120.0°
C4	C5	H5	120.4°	119.9°
C4	C10	C11	119.7°	120.1°
C10	C4	H4	119.3°	120.0°
O6	C7	H7	109.5°	109.5°
O6	C7	H7A	109.5°	109.5°
O6	C7	H7B	109.5°	109.4°
C10	C11	C12	120.7°	120.0°
C11	C12	C13	126.7°	126.2°
C16	C15	C20	117.4°	119.8°
C15	C16	C17	121.8°	119.9°
C15	C16	H16	119.1°	120.1°
C15	C20	C19	120.5°	120.0°
C15	C20	H20	119.8°	120.0°
C16	C17	C18	119.3°	120.1°
C17	C16	H16	119.1°	120.0°
C16	C17	H17	120.4°	119.9°
C17	C18	C19	120.2°	120.1°
C18	C17	H17	120.3°	119.9°
C17	C18	H18	119.9°	119.9°
C18	C19	C20	120.9°	120.0°
C19	C18	H18	119.9°	119.9°
C18	C19	H19	119.5°	119.9°
C20	C19	H19	119.6°	120.0°
C19	C20	H20	119.7°	120.0°
HN2	N2	HN2A	109.5°	120.0°
H7	C7	H7A	109.5°	109.5°
H7	C7	H7B	109.4°	109.4°
H7A	C7	H7B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	H1	180.0°	179.7°
C1	C2	C3	O6	180.0°	180.0°
C1	C2	C3	C10	0.2°	0.0°
C2	C1	C5	C4	0.1°	0.0°
C1	C2	O6	C7	0.0°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C2	C1	C5	H5	179.9°	179.9°
C5	C1	C2	C3	0.1°	0.0°
C5	C1	C2	O6	180.0°	180.0°
C1	C5	C4	H5	180.0°	179.9°
C1	C5	C4	C10	0.1°	0.0°
C1	C5	C4	H4	179.9°	180.0°
N1	C13	C12	S1	0.4°	0.0°
C13	N1	C14	S1	0.1°	0.0°
N1	C13	N2	C12	179.4°	180.0°
C13	N1	C14	N3	180.0°	180.0°
N1	C13	C12	C11	179.2°	180.0°
N1	C13	N2	HN2	0.0°	0.1°
N1	C13	N2	HN2A	120.0°	180.0°
N1	C14	S1	C12	0.3°	0.0°
N1	C14	S1	N3	179.9°	180.0°
C14	N1	C13	N2	179.6°	180.0°
N1	C14	N3	C15	163.5°	3.7°
C14	N1	C13	C12	0.2°	0.0°
N1	C14	N3	HN3	16.5°	176.3°
S1	C12	C13	N2	179.8°	180.0°
C12	S1	C14	N3	179.8°	180.0°
S1	C12	C11	O3	179.5°	173.1°
S1	C12	C11	C10	0.2°	6.9°
S1	C12	C11	C13	179.5°	180.0°
S1	C14	N3	C15	16.6°	176.3°
C14	S1	C12	C11	179.2°	180.0°
C14	S1	C12	C13	0.4°	0.0°
S1	C14	N3	HN3	163.4°	3.8°
C2	C3	C10	H3	180.0°	180.0°
C2	C3	C10	C4	0.1°	0.0°
C3	C2	O6	C7	180.0°	180.0°
C2	C3	C10	C11	179.7°	180.0°
C3	C2	C1	H1	179.9°	179.7°
O6	C2	C3	C10	179.9°	180.0°
O6	C2	C1	H1	0.0°	0.3°
O6	C2	C3	H3	0.2°	0.0°
C2	O6	C7	H7	180.0°	60.0°
C2	O6	C7	H7A	60.0°	60.0°
C2	O6	C7	H7B	60.0°	180.0°
N2	C13	C12	C11	0.3°	0.0°
C13	N2	HN2	HN2A	120.0°	179.9°
C3	C10	C11	O3	131.2°	26.1°
C3	C10	C4	C5	0.0°	0.0°
C3	C10	C4	C11	179.8°	180.0°
C3	C10	C11	C12	49.5°	154.0°
C3	C10	C4	H4	179.9°	180.0°
C14	N3	C15	HN3	180.0°	179.9°
C14	N3	C15	C16	0.4°	148.0°
C14	N3	C15	C20	179.4°	32.2°
N3	C15	C16	C20	179.7°	179.7°
N3	C15	C16	C17	179.7°	180.0°
N3	C15	C20	C19	179.6°	179.7°
N3	C15	C16	H16	0.4°	0.0°
N3	C15	C20	H20	0.4°	0.0°
O3	C11	C10	C4	49.0°	154.0°
O3	C11	C10	C12	179.3°	179.9°
O3	C11	C12	C13	0.0°	6.9°
C5	C4	C10	H4	180.0°	179.9°
C5	C4	C10	C11	179.8°	179.9°
C4	C5	C1	H1	179.9°	179.7°
C4	C10	C11	C12	130.3°	26.0°
C4	C10	C3	H3	179.8°	180.0°
C10	C4	C5	H5	179.9°	179.9°
O6	C7	H7	H7A	120.0°	120.0°
O6	C7	H7	H7B	120.0°	120.0°
O6	C7	H7A	H7B	120.0°	120.0°
C10	C11	C12	C13	179.4°	173.1°
C11	C10	C3	H3	0.4°	0.1°
C11	C10	C4	H4	0.2°	0.0°
C12	C13	N2	HN2	179.4°	179.9°
C12	C13	N2	HN2A	60.6°	0.1°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C16	C15	C20	C19	0.1°	0.6°
C16	C15	N3	HN3	179.7°	31.9°
C15	C16	C17	H17	179.9°	180.0°
C16	C15	C20	H20	179.8°	179.7°
C20	C15	C16	C17	0.1°	0.2°
C15	C20	C19	C18	0.0°	0.6°
C15	C20	C19	H20	180.0°	179.7°
C20	C15	N3	HN3	0.6°	147.9°
C20	C15	C16	H16	179.9°	179.8°
C15	C20	C19	H19	180.0°	179.7°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.2°	0.0°
C16	C17	C18	H18	179.8°	179.9°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.3°
C18	C17	C16	H16	179.9°	179.9°
C17	C18	C19	H19	179.9°	180.0°
C18	C19	C20	H19	180.0°	179.7°
C19	C18	C17	H17	179.8°	180.0°
C18	C19	C20	H20	179.9°	179.7°
C20	C19	C18	H18	179.9°	179.7°
H1	C1	C5	H5	0.1°	0.2°
H4	C4	C5	H5	0.1°	0.1°
H7	C7	H7A	H7B	120.0°	120.0°
H16	C16	C17	H17	0.1°	0.0°
H17	C17	C18	H18	0.2°	0.0°
H18	C18	C19	H19	0.1°	0.1°
H19	C19	C20	H20	0.1°	0.0°

Release date:	2012-10-26
Definition date:	2011-02-25
Last modified:	2012-10-26
Release status:	REL
Processing site:	RCSB
Derived from:	3QTS