Q11

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	doub	1.33Å	1.36Å	Aromatic
C1	C6	sing	1.42Å	1.48Å	Aromatic
C1	N11	sing	1.38Å	1.35Å
N2	C3	sing	1.33Å	1.36Å	Aromatic
C3	N4	doub	1.32Å	1.35Å	Aromatic
C3	N12	sing	1.38Å	1.36Å
N4	C5	sing	1.34Å	1.35Å	Aromatic
C5	C6	doub	1.42Å	1.47Å	Aromatic
C5	C7	sing	1.40Å	1.39Å	Aromatic
C6	C10	sing	1.40Å	1.39Å	Aromatic
C7	C8	doub	1.39Å	1.40Å	Aromatic
C8	C9	sing	1.40Å	1.40Å	Aromatic
C8	C13	sing	1.48Å	1.49Å
C9	C10	doub	1.36Å	1.40Å	Aromatic
C13	C14	doub	1.39Å	1.39Å	Aromatic
C13	C18	sing	1.40Å	1.49Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
C15	C16	doub	1.38Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C17	C18	doub	1.39Å	1.40Å	Aromatic
C18	O19	sing	1.36Å	1.37Å
O19	C20	sing	1.43Å	1.43Å
C7	H7	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
N11	HN11	sing	0.97Å	1.00Å
N11	HN1A	sing	0.97Å	1.00Å
N12	HN12	sing	0.97Å	1.00Å
N12	HN1B	sing	0.97Å	1.00Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C20	H20B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C6	117.8°	118.3°
N2	C1	N11	120.9°	120.8°
C1	N2	C3	122.0°	121.4°
C6	C1	N11	121.3°	120.9°
C1	C6	C5	117.2°	118.3°
C1	C6	C10	123.0°	121.8°
C1	N11	HN11	109.5°	120.0°
C1	N11	HN1A	109.4°	120.0°
N2	C3	N4	122.7°	122.8°
N2	C3	N12	119.7°	118.6°
N4	C3	N12	117.5°	118.6°
C3	N4	C5	121.6°	120.4°
C3	N12	HN12	109.5°	120.1°
C3	N12	HN1B	109.5°	120.0°
N4	C5	C6	118.7°	118.8°
N4	C5	C7	122.1°	121.8°
C6	C5	C7	119.2°	119.4°
C5	C6	C10	119.9°	120.0°
C5	C7	C8	119.6°	119.4°
C5	C7	H7	120.2°	120.3°
C6	C10	C9	119.1°	119.8°
C6	C10	H10	120.5°	120.1°
C7	C8	C9	120.9°	120.5°
C7	C8	C13	119.6°	119.7°
C8	C7	H7	120.2°	120.3°
C9	C8	C13	119.5°	119.7°
C8	C9	C10	121.3°	120.8°
C8	C9	H9	119.4°	119.6°
C8	C13	C14	120.6°	120.2°
C8	C13	C18	120.5°	120.1°
C10	C9	H9	119.4°	119.6°
C9	C10	H10	120.4°	120.1°
C14	C13	C18	119.0°	119.7°
C13	C14	C15	120.2°	120.0°
C13	C14	H14	119.9°	120.0°
C13	C18	C17	118.9°	119.8°
C13	C18	O19	120.0°	120.1°
C14	C15	C16	120.8°	120.2°
C15	C14	H14	119.9°	120.0°
C14	C15	H15	119.6°	119.9°
C15	C16	C17	121.4°	120.3°
C16	C15	H15	119.6°	119.8°
C15	C16	H16	119.3°	119.9°
C16	C17	C18	119.8°	120.0°
C17	C16	H16	119.3°	119.8°
C16	C17	H17	120.1°	120.0°
C17	C18	O19	121.1°	120.1°
C18	C17	H17	120.1°	120.0°
C18	O19	C20	120.1°	117.0°
O19	C20	H20	109.5°	109.5°
O19	C20	H20A	109.5°	109.5°
O19	C20	H20B	109.5°	109.5°
HN11	N11	HN1A	109.5°	120.1°
HN12	N12	HN1B	109.5°	120.0°
H20	C20	H20A	109.5°	109.4°
H20	C20	H20B	109.5°	109.4°
H20A	C20	H20B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C6	N11	179.8°	179.7°
C1	N2	C3	N4	0.1°	0.1°
C1	N2	C3	N12	179.9°	180.0°
N2	C1	C6	C5	0.3°	0.0°
N2	C1	C6	C10	179.6°	180.0°
N2	C1	N11	HN11	0.0°	0.0°
N2	C1	N11	HN1A	120.0°	179.9°
C6	C1	N2	C3	0.3°	0.1°
C1	C6	C5	N4	0.1°	0.0°
C1	C6	C5	C10	179.9°	180.0°
C1	C6	C5	C7	179.8°	180.0°
C1	C6	C10	C9	179.7°	179.9°
C1	C6	C10	H10	0.3°	0.1°
C6	C1	N11	HN11	179.8°	179.7°
C6	C1	N11	HN1A	59.8°	0.3°
N11	C1	N2	C3	179.5°	179.8°
N11	C1	C6	C5	179.5°	179.7°
N11	C1	C6	C10	0.6°	0.3°
C1	N11	HN11	HN1A	120.0°	180.0°
N2	C3	N4	N12	179.9°	180.0°
N2	C3	N4	C5	0.5°	0.0°
N2	C3	N12	HN12	0.0°	0.0°
N2	C3	N12	HN1B	120.0°	180.0°
C3	N4	C5	C6	0.5°	0.0°
C3	N4	C5	C7	179.4°	180.0°
N4	C3	N12	HN12	179.9°	180.0°
N4	C3	N12	HN1B	59.9°	0.0°
N12	C3	N4	C5	179.4°	180.0°
C3	N12	HN12	HN1B	120.1°	180.0°
N4	C5	C6	C7	179.9°	179.9°
N4	C5	C6	C10	179.9°	180.0°
N4	C5	C7	C8	179.9°	180.0°
N4	C5	C7	H7	0.1°	0.0°
C6	C5	C7	C8	0.1°	0.0°
C5	C6	C10	C9	0.2°	0.1°
C6	C5	C7	H7	180.0°	179.9°
C5	C6	C10	H10	179.8°	179.9°
C7	C5	C6	C10	0.1°	0.0°
C5	C7	C8	H7	180.0°	180.0°
C5	C7	C8	C9	0.1°	0.1°
C5	C7	C8	C13	179.6°	180.0°
C6	C10	C9	C8	0.2°	0.1°
C6	C10	C9	H10	180.0°	179.9°
C6	C10	C9	H9	179.8°	180.0°
C7	C8	C9	C13	179.5°	179.9°
C7	C8	C9	C10	0.0°	0.1°
C7	C8	C13	C14	49.6°	50.0°
C7	C8	C13	C18	130.0°	129.7°
C7	C8	C9	H9	180.0°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C9	C8	C13	C14	130.8°	130.0°
C9	C8	C13	C18	49.5°	50.3°
C9	C8	C7	H7	179.9°	179.9°
C8	C9	C10	H10	179.8°	180.0°
C13	C8	C9	C10	179.5°	180.0°
C8	C13	C14	C18	179.6°	179.7°
C8	C13	C14	C15	179.9°	180.0°
C8	C13	C18	C17	179.9°	179.7°
C8	C13	C18	O19	0.0°	0.0°
C13	C8	C7	H7	0.4°	0.0°
C13	C8	C9	H9	0.5°	0.0°
C8	C13	C14	H14	0.1°	0.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.5°	0.0°
C14	C13	C18	C17	0.2°	0.6°
C14	C13	C18	O19	179.7°	179.7°
C13	C14	C15	H15	179.5°	180.0°
C18	C13	C14	C15	0.5°	0.3°
C13	C18	C17	C16	0.0°	0.6°
C13	C18	C17	O19	179.9°	179.7°
C13	C18	O19	C20	168.9°	180.0°
C18	C13	C14	H14	179.5°	179.7°
C13	C18	C17	H17	179.9°	179.7°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.2°	0.1°
C14	C15	C16	H16	179.8°	180.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.0°	0.2°
C16	C15	C14	H14	179.5°	180.0°
C15	C16	C17	H17	180.0°	180.0°
C16	C17	C18	H17	180.0°	179.7°
C16	C17	C18	O19	179.9°	179.7°
C17	C16	C15	H15	179.8°	180.0°
C17	C18	O19	C20	11.2°	0.3°
C18	C17	C16	H16	180.0°	179.7°
O19	C18	C17	H17	0.0°	0.0°
C18	O19	C20	H20	180.0°	180.0°
C18	O19	C20	H20A	60.0°	60.0°
C18	O19	C20	H20B	60.0°	60.0°
O19	C20	H20	H20A	120.0°	120.0°
O19	C20	H20	H20B	120.0°	120.0°
O19	C20	H20A	H20B	120.0°	120.0°
H9	C9	C10	H10	0.2°	0.1°
H14	C14	C15	H15	0.5°	0.0°
H15	C15	C16	H16	0.2°	0.0°
H16	C16	C17	H17	0.1°	0.0°
H20	C20	H20A	H20B	120.0°	119.9°

Definition date:	2011-07-22
Last modified:	2011-08-26
Release status:	REL
Processing site:	RCSB
Derived from:	3SQY