Y13

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	O16	sing	1.36Å	1.40Å
C2	C1	doub	1.39Å	1.42Å	Aromatic
C2	C3	sing	1.39Å	1.42Å	Aromatic
O16	H16	sing	0.97Å	0.95Å
C1	C6	sing	1.38Å	1.42Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C6	C5	doub	1.38Å	1.42Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C5	C7	sing	1.51Å	1.53Å
C5	C4	sing	1.38Å	1.42Å	Aromatic
C7	C8	sing	1.53Å	1.54Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C8	N9	sing	1.46Å	1.46Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
N9	C10	sing	1.35Å	1.30Å
N9	HN9	sing	0.97Å	1.00Å
C10	C11	sing	1.46Å	1.49Å
C10	O27	doub	1.22Å	1.23Å
C11	C12	doub	1.35Å	1.36Å
C11	H11	sing	1.08Å	1.08Å
C12	C13	sing	1.47Å	1.53Å
C12	H12	sing	1.08Å	1.08Å
C13	C14	doub	1.40Å	1.43Å	Aromatic
C13	C18	sing	1.40Å	1.44Å	Aromatic
C14	C15	sing	1.38Å	1.42Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.39Å	1.43Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	O19	sing	1.36Å	1.41Å
C16	C17	sing	1.39Å	1.43Å	Aromatic
O19	H19	sing	0.97Å	0.95Å
C17	O23	sing	1.36Å	1.40Å
C17	C18	doub	1.38Å	1.43Å	Aromatic
O23	H23	sing	0.97Å	0.95Å
C18	H18	sing	1.08Å	1.08Å
C4	C3	doub	1.38Å	1.42Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O16	C2	C1	121.3°	120.1°
O16	C2	C3	119.2°	120.0°
C2	O16	H16	109.5°	106.8°
C1	C2	C3	119.5°	119.9°
C2	C1	C6	120.2°	119.9°
C2	C1	H1	119.9°	120.1°
C2	C3	C4	120.4°	120.0°
C2	C3	H3	119.8°	120.1°
C6	C1	H1	119.9°	120.0°
C1	C6	C5	120.5°	120.1°
C1	C6	H6	119.7°	120.0°
C5	C6	H6	119.8°	119.9°
C6	C5	C7	120.1°	120.0°
C6	C5	C4	119.3°	120.0°
C7	C5	C4	120.5°	120.0°
C5	C7	C8	109.7°	109.5°
C5	C7	H71	109.3°	109.5°
C5	C7	H72	109.4°	109.5°
C5	C4	C3	120.1°	120.0°
C5	C4	H4	119.9°	119.9°
C8	C7	H71	109.3°	109.4°
C8	C7	H72	109.4°	109.4°
C7	C8	N9	108.4°	109.5°
C7	C8	H81	110.1°	109.5°
C7	C8	H82	109.8°	109.5°
H71	C7	H72	109.7°	109.5°
N9	C8	H81	110.0°	109.5°
N9	C8	H82	109.8°	109.4°
C8	N9	C10	115.3°	120.0°
C8	N9	HN9	122.3°	120.0°
H81	C8	H82	108.7°	109.5°
C10	N9	HN9	122.3°	120.0°
N9	C10	C11	117.0°	120.0°
N9	C10	O27	123.8°	120.0°
C11	C10	O27	119.3°	120.0°
C10	C11	C12	124.1°	120.0°
C10	C11	H11	118.0°	120.0°
C12	C11	H11	118.0°	120.0°
C11	C12	C13	126.8°	120.0°
C11	C12	H12	116.6°	120.0°
C13	C12	H12	116.6°	120.0°
C12	C13	C14	117.6°	120.1°
C12	C13	C18	124.0°	120.1°
C14	C13	C18	118.4°	119.8°
C13	C14	C15	121.0°	120.0°
C13	C14	H14	119.5°	120.0°
C13	C18	C17	120.9°	119.8°
C13	C18	H18	119.6°	120.1°
C15	C14	H14	119.5°	120.0°
C14	C15	C16	120.5°	120.2°
C14	C15	H15	119.8°	119.9°
C16	C15	H15	119.8°	119.9°
C15	C16	O19	121.0°	119.9°
C15	C16	C17	119.3°	120.2°
O19	C16	C17	119.7°	119.9°
C16	O19	H19	109.5°	106.8°
C16	C17	O23	119.3°	120.0°
C16	C17	C18	119.9°	120.0°
O23	C17	C18	120.8°	120.0°
C17	O23	H23	109.5°	106.8°
C17	C18	H18	119.6°	120.1°
C3	C4	H4	120.0°	120.0°
C4	C3	H3	119.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O16	C2	C1	C3	179.9°	179.7°
O16	C2	C1	C6	179.9°	180.0°
O16	C2	C1	H1	0.1°	0.0°
O16	C2	C3	C4	179.9°	179.7°
O16	C2	C3	H3	0.1°	0.2°
C1	C2	O16	H16	59.9°	90.0°
C2	C1	C6	H1	180.0°	179.9°
C2	C1	C6	C5	0.1°	0.0°
C2	C1	C6	H6	179.9°	179.9°
C1	C2	C3	C4	0.1°	0.6°
C1	C2	C3	H3	179.9°	180.0°
C3	C2	O16	H16	120.2°	90.3°
C3	C2	C1	C6	0.1°	0.3°
C3	C2	C1	H1	179.9°	179.8°
C2	C3	C4	C5	0.0°	0.6°
C2	C3	C4	H3	180.0°	179.4°
C2	C3	C4	H4	180.0°	179.7°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	C7	179.8°	180.0°
C1	C6	C5	C4	0.0°	0.0°
H1	C1	C6	C5	179.9°	179.9°
H1	C1	C6	H6	0.1°	0.0°
C6	C5	C7	C4	179.8°	179.9°
C6	C5	C7	C8	96.2°	90.0°
C6	C5	C7	H71	23.7°	150.1°
C6	C5	C7	H72	143.8°	30.0°
C6	C5	C4	C3	0.0°	0.3°
C6	C5	C4	H4	180.0°	180.0°
H6	C6	C5	C7	0.2°	0.1°
H6	C6	C5	C4	180.0°	179.9°
C5	C7	C8	H71	119.9°	120.0°
C5	C7	C8	H72	120.0°	120.0°
C5	C7	H71	H72	119.9°	120.1°
C5	C7	C8	N9	74.8°	180.0°
C5	C7	C8	H81	164.8°	60.0°
C5	C7	C8	H82	45.2°	60.0°
C7	C5	C4	C3	179.8°	179.7°
C7	C5	C4	H4	0.2°	0.0°
C4	C5	C7	C8	83.6°	90.0°
C4	C5	C7	H71	156.5°	30.0°
C4	C5	C7	H72	36.3°	150.0°
C5	C4	C3	H4	180.0°	179.7°
C5	C4	C3	H3	180.0°	180.0°
C8	C7	H71	H72	119.9°	119.9°
C7	C8	N9	H81	120.4°	120.0°
C7	C8	N9	H82	120.0°	120.0°
C7	C8	H81	H82	120.3°	120.0°
C7	C8	N9	C10	179.7°	180.0°
C7	C8	N9	HN9	0.3°	0.1°
H71	C7	C8	N9	45.1°	59.9°
H71	C7	C8	H81	75.3°	180.0°
H71	C7	C8	H82	165.1°	60.0°
H72	C7	C8	N9	165.2°	60.0°
H72	C7	C8	H81	44.8°	60.1°
H72	C7	C8	H82	74.8°	179.9°
N9	C8	H81	H82	120.3°	119.9°
C8	N9	C10	HN9	180.0°	179.9°
C8	N9	C10	C11	179.8°	180.0°
C8	N9	C10	O27	0.1°	0.1°
H81	C8	N9	C10	59.9°	59.9°
H81	C8	N9	HN9	120.1°	120.0°
H82	C8	N9	C10	59.7°	60.1°
H82	C8	N9	HN9	120.3°	120.0°
N9	C10	C11	O27	179.9°	180.0°
N9	C10	C11	C12	179.9°	180.0°
N9	C10	C11	H11	0.0°	0.0°
HN9	N9	C10	C11	0.2°	0.1°
HN9	N9	C10	O27	179.9°	180.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	179.3°	180.0°
C10	C11	C12	H12	0.7°	0.0°
O27	C10	C11	C12	0.1°	0.0°
O27	C10	C11	H11	179.9°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	175.4°	0.0°
C11	C12	C13	C18	4.9°	179.8°
H11	C11	C12	C13	0.8°	0.0°
H11	C11	C12	H12	179.2°	180.0°
C12	C13	C14	C18	179.7°	179.8°
C12	C13	C14	C15	179.7°	180.0°
C12	C13	C14	H14	0.3°	0.0°
C12	C13	C18	C17	179.7°	179.8°
C12	C13	C18	H18	0.3°	0.2°
H12	C12	C13	C14	4.6°	180.0°
H12	C12	C13	C18	175.1°	0.3°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C13	C14	C15	H15	180.0°	180.0°
C14	C13	C18	C17	0.0°	0.5°
C14	C13	C18	H18	180.0°	180.0°
C18	C13	C14	C15	0.0°	0.2°
C18	C13	C14	H14	180.0°	179.8°
C13	C18	C17	C16	0.0°	0.5°
C13	C18	C17	O23	179.9°	179.7°
C13	C18	C17	H18	180.0°	179.5°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	O19	180.0°	180.0°
C14	C15	C16	C17	0.0°	0.0°
H14	C14	C15	C16	180.0°	180.0°
H14	C14	C15	H15	0.0°	0.0°
C15	C16	O19	C17	180.0°	180.0°
C15	C16	O19	H19	141.8°	90.0°
C15	C16	C17	O23	179.9°	179.9°
C15	C16	C17	C18	0.0°	0.2°
H15	C15	C16	O19	0.0°	0.0°
H15	C15	C16	C17	180.0°	180.0°
O19	C16	C17	O23	0.0°	0.1°
O19	C16	C17	C18	180.0°	179.8°
C17	C16	O19	H19	38.3°	90.0°
C16	C17	O23	C18	179.9°	179.8°
C16	C17	O23	H23	167.9°	90.0°
C16	C17	C18	H18	180.0°	180.0°
O23	C17	C18	H18	0.1°	0.2°
C18	C17	O23	H23	12.2°	89.8°
H4	C4	C3	H3	0.0°	0.3°

Definition date:	2005-11-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2EW6