IQA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O21	C20	sing	1.34Å	1.42Å
O21	H21	sing	0.97Å	0.95Å
C20	O22	doub	1.21Å	1.31Å
C20	C18	sing	1.51Å	1.53Å
C18	C5	sing	1.51Å	1.61Å
C18	H181	sing	1.09Å	1.12Å
C18	H182	sing	1.09Å	1.11Å
C5	C8	doub	1.36Å	1.33Å	Aromatic
C5	C6	sing	1.46Å	1.50Å	Aromatic
C8	N11	sing	1.39Å	1.39Å	Aromatic
C8	N9	sing	1.37Å	1.44Å	Aromatic
N11	C10	sing	1.35Å	1.42Å	Aromatic
N11	H11	sing	0.97Å	1.02Å
C10	O19	doub	1.22Å	1.26Å
C10	C12	sing	1.47Å	1.50Å	Aromatic
C12	C17	doub	1.39Å	1.44Å	Aromatic
C12	C13	sing	1.40Å	1.47Å	Aromatic
C17	C16	sing	1.38Å	1.43Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C16	C15	doub	1.38Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C15	C14	sing	1.38Å	1.45Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C14	C13	doub	1.39Å	1.47Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C13	N9	sing	1.40Å	1.51Å	Aromatic
N9	C7	sing	1.38Å	1.42Å	Aromatic
C7	C6	doub	1.41Å	1.44Å	Aromatic
C7	C3	sing	1.39Å	1.45Å	Aromatic
C6	C4	sing	1.40Å	1.46Å	Aromatic
C4	C1	doub	1.37Å	1.45Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C1	C2	sing	1.39Å	1.42Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	doub	1.38Å	1.43Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	H3	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	O21	H21	117.8°	120.0°
O21	C20	O22	117.7°	120.0°
O21	C20	C18	120.5°	120.0°
O22	C20	C18	121.8°	120.0°
C20	C18	C5	129.9°	109.5°
C20	C18	H181	105.1°	109.5°
C20	C18	H182	105.1°	109.4°
C5	C18	H181	105.1°	109.5°
C5	C18	H182	105.1°	109.5°
C18	C5	C8	119.1°	126.4°
C18	C5	C6	135.4°	126.4°
H181	C18	H182	104.1°	109.4°
C8	C5	C6	105.5°	107.3°
C5	C8	N11	124.5°	129.3°
C5	C8	N9	113.4°	109.4°
C5	C6	C7	107.4°	106.1°
C5	C6	C4	132.0°	134.0°
N11	C8	N9	122.1°	121.3°
C8	N11	C10	121.0°	121.2°
C8	N11	H11	118.6°	119.5°
C8	N9	C13	119.8°	120.3°
C8	N9	C7	106.2°	109.8°
C10	N11	H11	120.4°	119.3°
N11	C10	O19	118.8°	120.6°
N11	C10	C12	120.8°	118.8°
O19	C10	C12	120.4°	120.6°
C10	C12	C17	120.6°	121.2°
C10	C12	C13	118.8°	118.8°
C17	C12	C13	120.5°	120.0°
C12	C17	C16	120.8°	119.6°
C12	C17	H17	119.8°	120.3°
C12	C13	C14	116.7°	119.7°
C12	C13	N9	117.5°	119.6°
C16	C17	H17	119.4°	120.1°
C17	C16	C15	120.6°	120.4°
C17	C16	H16	120.4°	119.9°
C15	C16	H16	119.1°	119.8°
C16	C15	C14	119.7°	120.6°
C16	C15	H15	119.1°	119.7°
C14	C15	H15	121.2°	119.7°
C15	C14	C13	121.7°	119.8°
C15	C14	H14	118.3°	120.1°
C13	C14	H14	120.0°	120.1°
C14	C13	N9	125.8°	120.7°
C13	N9	C7	134.0°	129.9°
N9	C7	C6	107.5°	107.4°
N9	C7	C3	132.1°	133.1°
C6	C7	C3	120.4°	119.5°
C7	C6	C4	120.5°	119.9°
C7	C3	C2	119.0°	119.7°
C7	C3	H3	120.9°	120.1°
C6	C4	C1	118.1°	119.7°
C6	C4	H4	121.2°	120.2°
C1	C4	H4	120.7°	120.1°
C4	C1	C2	121.0°	120.6°
C4	C1	H1	120.4°	119.7°
C2	C1	H1	118.6°	119.7°
C1	C2	C3	121.1°	120.6°
C1	C2	H2	119.0°	119.7°
C3	C2	H2	119.9°	119.7°
C2	C3	H3	120.1°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O21	C20	O22	C18	179.7°	179.9°
O21	C20	C18	C5	1.4°	180.0°
O21	C20	C18	H181	126.6°	59.9°
O21	C20	C18	H182	123.8°	60.0°
H21	O21	C20	O22	180.0°	0.1°
H21	O21	C20	C18	0.2°	180.0°
O22	C20	C18	C5	178.3°	0.0°
O22	C20	C18	H181	53.1°	120.0°
O22	C20	C18	H182	56.4°	120.1°
C20	C18	C5	H181	125.2°	120.0°
C20	C18	C5	H182	125.3°	120.0°
C20	C18	H181	H182	110.2°	119.9°
C20	C18	C5	C8	166.0°	90.0°
C20	C18	C5	C6	14.0°	90.3°
C5	C18	H181	H182	110.3°	120.0°
C18	C5	C8	C6	180.0°	179.7°
C18	C5	C8	N11	0.0°	0.0°
C18	C5	C8	N9	180.0°	180.0°
C18	C5	C6	C7	179.9°	179.9°
C18	C5	C6	C4	0.1°	0.7°
H181	C18	C5	C8	40.8°	30.0°
H181	C18	C5	C6	139.2°	149.7°
H182	C18	C5	C8	68.7°	150.0°
H182	C18	C5	C6	111.3°	29.7°
C5	C8	N11	N9	180.0°	180.0°
C5	C8	N11	C10	179.9°	180.0°
C5	C8	N11	H11	0.1°	0.0°
C5	C8	N9	C13	179.9°	180.0°
C5	C8	N9	C7	0.0°	0.0°
C8	C5	C6	C7	0.1°	0.4°
C8	C5	C6	C4	179.9°	179.6°
C6	C5	C8	N11	180.0°	179.8°
C6	C5	C8	N9	0.0°	0.2°
C5	C6	C7	N9	0.1°	0.4°
C5	C6	C7	C4	180.0°	179.4°
C5	C6	C7	C3	179.9°	179.9°
C5	C6	C4	C1	180.0°	179.6°
C5	C6	C4	H4	0.1°	0.6°
C8	N11	C10	H11	179.9°	179.9°
C8	N11	C10	O19	180.0°	180.0°
C8	N11	C10	C12	0.1°	0.0°
N11	C8	N9	C13	0.1°	0.0°
N11	C8	N9	C7	180.0°	180.0°
N9	C8	N11	C10	0.1°	0.1°
N9	C8	N11	H11	179.9°	180.0°
C8	N9	C13	C12	0.1°	0.1°
C8	N9	C13	C14	180.0°	180.0°
C8	N9	C13	C7	179.9°	180.0°
C8	N9	C7	C6	0.1°	0.2°
C8	N9	C7	C3	179.9°	180.0°
N11	C10	O19	C12	180.0°	179.9°
N11	C10	C12	C17	180.0°	179.9°
N11	C10	C12	C13	0.1°	0.0°
H11	N11	C10	O19	0.1°	0.1°
H11	N11	C10	C12	179.9°	180.0°
O19	C10	C12	C17	0.0°	0.0°
O19	C10	C12	C13	180.0°	179.9°
C10	C12	C17	C13	179.9°	179.9°
C10	C12	C17	C16	180.0°	180.0°
C10	C12	C17	H17	0.1°	0.1°
C10	C12	C13	C14	180.0°	180.0°
C10	C12	C13	N9	0.1°	0.1°
C12	C17	C16	H17	179.9°	179.8°
C12	C17	C16	C15	0.1°	0.1°
C12	C17	C16	H16	179.9°	180.0°
C17	C12	C13	C14	0.1°	0.1°
C17	C12	C13	N9	180.0°	180.0°
C13	C12	C17	C16	0.1°	0.1°
C13	C12	C17	H17	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C12	C13	C14	N9	179.9°	179.9°
C12	C13	C14	H14	179.8°	179.9°
C12	C13	N9	C7	180.0°	180.0°
C17	C16	C15	H16	180.0°	180.0°
C17	C16	C15	C14	0.1°	0.0°
C17	C16	C15	H15	179.9°	179.9°
H17	C17	C16	C15	180.0°	179.9°
H17	C17	C16	H16	0.0°	0.1°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	0.1°	0.0°
C16	C15	C14	H14	179.8°	179.9°
H16	C16	C15	C14	179.8°	180.0°
H16	C16	C15	H15	0.1°	0.1°
C15	C14	C13	H14	179.9°	179.9°
C15	C14	C13	N9	180.0°	179.9°
H15	C15	C14	C13	179.9°	179.9°
H15	C15	C14	H14	0.2°	0.0°
C14	C13	N9	C7	0.1°	0.1°
H14	C14	C13	N9	0.1°	0.0°
C13	N9	C7	C6	179.9°	179.7°
C13	N9	C7	C3	0.1°	0.0°
N9	C7	C6	C3	180.0°	179.8°
N9	C7	C6	C4	179.9°	179.7°
N9	C7	C3	C2	179.9°	180.0°
N9	C7	C3	H3	0.2°	0.1°
C7	C6	C4	C1	0.0°	0.4°
C7	C6	C4	H4	179.9°	179.8°
C6	C7	C3	C2	0.1°	0.2°
C6	C7	C3	H3	179.8°	179.9°
C3	C7	C6	C4	0.1°	0.5°
C7	C3	C2	C1	0.1°	0.0°
C7	C3	C2	H3	179.9°	179.9°
C7	C3	C2	H2	180.0°	179.9°
C6	C4	C1	H4	179.9°	179.8°
C6	C4	C1	C2	0.1°	0.2°
C6	C4	C1	H1	180.0°	179.8°
C4	C1	C2	H1	179.9°	180.0°
C4	C1	C2	C3	0.1°	0.1°
C4	C1	C2	H2	179.9°	180.0°
H4	C4	C1	C2	179.8°	180.0°
H4	C4	C1	H1	0.1°	0.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	H3	179.9°	179.9°
H1	C1	C2	C3	180.0°	179.9°
H1	C1	C2	H2	0.0°	0.0°
H2	C2	C3	H3	0.1°	0.0°

Definition date:	2003-03-14
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1OM1