HKC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	O2	sing	1.43Å	1.43Å
O2	C18	sing	1.36Å	1.37Å
C17	C18	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.40Å	1.39Å	Aromatic
C18	C2	sing	1.39Å	1.41Å	Aromatic
N1	C7	sing	1.37Å	1.47Å	Aromatic
N1	N2	sing	1.40Å	1.25Å	Aromatic
C16	C7	sing	1.48Å	1.40Å
C16	C4	doub	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.36Å	1.39Å	Aromatic
N2	C8	doub	1.32Å	1.51Å	Aromatic
C2	O1	sing	1.36Å	1.37Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
O1	C1	sing	1.43Å	1.43Å
C4	C3	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.50Å
C6	C8	sing	1.40Å	1.41Å	Aromatic
C6	C5	sing	1.51Å	1.48Å
C8	C9	sing	1.48Å	1.48Å
C9	C15	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C14	C12	doub	1.40Å	1.39Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
C12	C13	sing	1.48Å	1.48Å
C13	N6	sing	1.36Å	1.37Å	Aromatic
C13	N3	doub	1.32Å	1.37Å	Aromatic
N6	N5	sing	1.41Å	1.35Å	Aromatic
N3	N4	sing	1.28Å	1.36Å	Aromatic
N5	N4	doub	1.29Å	1.31Å	Aromatic
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C19	H193	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C17	H8	sing	1.08Å	1.08Å
C3	H1	sing	1.08Å	1.08Å
N1	H9	sing	0.97Å	1.00Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C15	H7	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
N6	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	O2	C18	118.2°	117.0°
O2	C19	H191	109.5°	109.5°
O2	C19	H192	109.5°	109.5°
O2	C19	H193	109.4°	109.5°
O2	C18	C17	124.8°	119.9°
O2	C18	C2	115.2°	119.9°
C18	C17	C16	119.6°	119.9°
C17	C18	C2	119.9°	120.2°
C18	C17	H8	120.2°	120.0°
C17	C16	C7	130.6°	131.3°
C17	C16	C4	120.7°	119.4°
C16	C17	H8	120.2°	120.1°
C18	C2	O1	115.2°	120.0°
C18	C2	C3	119.9°	120.0°
C7	N1	N2	108.5°	108.0°
N1	C7	C16	141.4°	142.6°
N1	C7	C6	109.0°	107.3°
C7	N1	H9	125.8°	126.1°
N1	N2	C8	110.5°	108.4°
N2	N1	H9	125.7°	126.0°
C7	C16	C4	108.8°	109.3°
C16	C7	C6	109.5°	110.1°
C16	C4	C3	120.0°	120.5°
C16	C4	C5	109.9°	106.9°
C7	C6	C8	106.8°	108.2°
C7	C6	C5	109.9°	107.9°
N2	C8	C6	105.3°	108.2°
N2	C8	C9	124.1°	125.9°
O1	C2	C3	124.9°	120.0°
C2	O1	C1	118.1°	117.0°
C2	C3	C4	120.0°	120.0°
C2	C3	H1	120.0°	120.0°
O1	C1	H13	109.5°	109.5°
O1	C1	H11	109.4°	109.4°
O1	C1	H12	109.5°	109.4°
C3	C4	C5	130.1°	132.5°
C4	C3	H1	120.0°	120.0°
C4	C5	C6	101.8°	105.8°
C4	C5	H2	111.3°	110.2°
C4	C5	H3	111.4°	110.2°
C8	C6	C5	143.1°	143.9°
C6	C8	C9	130.5°	126.0°
C6	C5	H2	111.3°	110.2°
C6	C5	H3	111.4°	110.2°
C8	C9	C15	121.8°	120.0°
C8	C9	C10	119.6°	120.0°
C15	C9	C10	118.6°	120.0°
C9	C15	C14	120.6°	120.1°
C9	C15	H7	119.7°	119.9°
C9	C10	C11	120.8°	120.1°
C9	C10	H4	119.6°	120.0°
C15	C14	C12	120.6°	120.0°
C14	C15	H7	119.7°	120.0°
C15	C14	H6	119.7°	120.0°
C10	C11	C12	120.7°	120.0°
C10	C11	H5	119.6°	120.0°
C11	C10	H4	119.6°	119.9°
C14	C12	C11	118.7°	120.0°
C14	C12	C13	120.8°	120.0°
C12	C14	H6	119.7°	120.0°
C11	C12	C13	120.5°	120.0°
C12	C11	H5	119.6°	120.0°
C12	C13	N6	126.5°	126.5°
C12	C13	N3	125.5°	126.5°
N6	C13	N3	107.9°	107.0°
C13	N6	N5	106.7°	105.2°
C13	N6	H10	126.7°	127.4°
C13	N3	N4	106.2°	110.5°
N6	N5	N4	109.5°	106.9°
N5	N6	H10	126.6°	127.4°
N3	N4	N5	109.7°	110.4°
H191	C19	H192	109.5°	109.4°
H191	C19	H193	109.5°	109.5°
H192	C19	H193	109.5°	109.5°
H13	C1	H11	109.5°	109.5°
H13	C1	H12	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H2	C5	H3	109.5°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	O2	C18	C17	8.1°	0.2°
C19	O2	C18	C2	169.5°	180.0°
O2	C19	H191	H192	120.0°	120.0°
O2	C19	H191	H193	120.0°	120.1°
O2	C19	H192	H193	120.0°	120.0°
O2	C18	C17	C2	177.5°	179.8°
O2	C18	C17	C16	176.1°	180.0°
O2	C18	C2	O1	3.8°	0.0°
O2	C18	C2	C3	176.3°	180.0°
C18	O2	C19	H191	180.0°	60.0°
C18	O2	C19	H192	60.0°	59.9°
C18	O2	C19	H193	60.0°	180.0°
O2	C18	C17	H8	3.9°	0.0°
C18	C17	C16	H8	180.0°	180.0°
C18	C17	C16	C7	179.1°	179.9°
C18	C17	C16	C4	0.9°	0.0°
C17	C18	C2	O1	178.4°	179.7°
C17	C18	C2	C3	1.4°	0.3°
C16	C17	C18	C2	1.4°	0.3°
C17	C16	C7	N1	6.0°	0.1°
C17	C16	C7	C4	180.0°	179.9°
C17	C16	C7	C6	179.5°	180.0°
C17	C16	C4	C3	0.4°	0.3°
C17	C16	C4	C5	177.9°	180.0°
C18	C2	O1	C3	179.8°	180.0°
C18	C2	O1	C1	178.6°	180.0°
C18	C2	C3	C4	0.8°	0.0°
C2	C18	C17	H8	178.6°	179.7°
C18	C2	C3	H1	179.1°	180.0°
C7	N1	N2	H9	180.0°	180.0°
N1	C7	C16	C6	174.4°	179.9°
N1	C7	C16	C4	174.0°	180.0°
C7	N1	N2	C8	0.3°	0.0°
N1	C7	C6	C8	1.3°	0.1°
N1	C7	C6	C5	177.7°	180.0°
N2	N1	C7	C16	173.4°	180.0°
N2	N1	C7	C6	1.0°	0.0°
N1	N2	C8	C6	0.5°	0.1°
N1	N2	C8	C9	179.4°	180.0°
C7	C16	C4	C3	179.7°	179.7°
C7	C16	C4	C5	2.0°	0.0°
C16	C7	C6	C8	175.0°	180.0°
C16	C7	C6	C5	1.3°	0.0°
C7	C16	C17	H8	0.9°	0.1°
C16	C7	N1	H9	6.6°	0.1°
C4	C16	C7	C6	0.4°	0.0°
C16	C4	C3	C2	0.3°	0.3°
C16	C4	C3	C5	177.9°	179.6°
C16	C4	C5	C6	2.7°	0.0°
C4	C16	C17	H8	179.1°	180.0°
C16	C4	C3	H1	179.6°	179.8°
C16	C4	C5	H2	116.1°	119.1°
C16	C4	C5	H3	121.4°	119.1°
C7	C6	C8	N2	1.1°	0.1°
C7	C6	C5	C4	2.4°	0.0°
C7	C6	C8	C5	174.3°	179.9°
C7	C6	C8	C9	178.8°	180.0°
C6	C7	N1	H9	179.0°	180.0°
C7	C6	C5	H2	116.4°	119.1°
C7	C6	C5	H3	121.2°	119.0°
N2	C8	C6	C9	179.9°	179.9°
N2	C8	C6	C5	175.4°	180.0°
N2	C8	C9	C15	6.2°	35.1°
N2	C8	C9	C10	173.4°	144.7°
C8	N2	N1	H9	179.7°	179.9°
O1	C2	C3	C4	179.0°	180.0°
C2	O1	C1	H13	180.0°	59.9°
C2	O1	C1	H11	60.0°	60.0°
C2	O1	C1	H12	60.0°	180.0°
O1	C2	C3	H1	1.1°	0.0°
C3	C2	O1	C1	1.6°	0.0°
C2	C3	C4	H1	180.0°	180.0°
C2	C3	C4	C5	177.6°	179.9°
O1	C1	H13	H11	120.0°	120.0°
O1	C1	H13	H12	120.0°	120.0°
O1	C1	H11	H12	120.0°	119.9°
C3	C4	C5	C6	179.2°	179.7°
C3	C4	C5	H2	62.0°	61.3°
C3	C4	C5	H3	60.5°	60.6°
C4	C5	C6	C8	171.8°	179.9°
C4	C5	C6	H2	118.8°	119.0°
C4	C5	C6	H3	118.8°	119.0°
C5	C4	C3	H1	2.4°	0.2°
C4	C5	H2	H3	123.5°	121.8°
C6	C8	C9	C15	173.6°	145.1°
C6	C8	C9	C10	6.8°	35.2°
C8	C6	C5	H2	69.4°	61.0°
C8	C6	C5	H3	53.0°	60.9°
C5	C6	C8	C9	4.5°	0.1°
C6	C5	H2	H3	123.6°	121.9°
C8	C9	C15	C10	179.6°	179.8°
C8	C9	C15	C14	178.6°	180.0°
C8	C9	C10	C11	179.5°	179.7°
C8	C9	C15	H7	1.4°	0.0°
C8	C9	C10	H4	0.5°	0.0°
C9	C15	C14	H7	180.0°	180.0°
C15	C9	C10	C11	0.9°	0.6°
C9	C15	C14	C12	1.7°	0.0°
C9	C15	C14	H6	178.3°	179.9°
C15	C9	C10	H4	179.1°	179.7°
C10	C9	C15	C14	1.8°	0.3°
C9	C10	C11	H4	180.0°	179.7°
C9	C10	C11	C12	0.3°	0.6°
C10	C9	C15	H7	178.1°	179.7°
C9	C10	C11	H5	179.7°	179.7°
C15	C14	C12	H6	180.0°	180.0°
C15	C14	C12	C11	0.5°	0.0°
C15	C14	C12	C13	179.8°	179.9°
C10	C11	C12	C14	0.5°	0.3°
C10	C11	C12	H5	180.0°	179.7°
C10	C11	C12	C13	178.8°	179.8°
C14	C12	C11	C13	179.3°	179.9°
C14	C12	C13	N6	1.2°	180.0°
C14	C12	C13	N3	176.6°	0.2°
C12	C14	C15	H7	178.3°	180.0°
C14	C12	C11	H5	179.5°	180.0°
C11	C12	C13	N6	179.4°	0.2°
C11	C12	C13	N3	4.0°	179.6°
C11	C12	C14	H6	179.5°	179.9°
C12	C11	C10	H4	179.7°	179.7°
C12	C13	N6	N3	176.1°	179.8°
C12	C13	N6	N5	174.2°	180.0°
C12	C13	N3	N4	174.2°	179.8°
C13	C12	C14	H6	0.2°	0.0°
C13	C12	C11	H5	1.2°	0.1°
C12	C13	N6	H10	5.8°	0.2°
C13	N6	N5	H10	180.0°	179.9°
N6	C13	N3	N4	1.9°	0.4°
C13	N6	N5	N4	1.0°	0.1°
N3	C13	N6	N5	1.8°	0.2°
C13	N3	N4	N5	1.3°	0.5°
N3	C13	N6	H10	178.2°	179.7°
N6	N5	N4	N3	0.2°	0.3°
N4	N5	N6	H10	179.0°	180.0°
H191	C19	H192	H193	120.0°	120.0°
H13	C1	H11	H12	120.0°	120.1°
H7	C15	C14	H6	1.7°	0.0°
H5	C11	C10	H4	0.3°	0.0°

Definition date:	2012-07-02
Last modified:	2012-08-17
Release status:	REL
Processing site:	RCSB
Derived from:	4FSR