LXV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.51Å
C1	N5	sing	1.47Å	1.45Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C2	N6	sing	1.47Å	1.48Å
C2	C3	sing	1.55Å	1.51Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.55Å	1.51Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
N5	C4	sing	1.47Å	1.45Å
C4	C20	sing	1.53Å	1.51Å
C4	H4	sing	1.09Å	1.10Å
N5	C18	sing	1.37Å	1.37Å
S7	N6	sing	1.66Å	1.72Å
N6	HN6	sing	0.97Å	1.00Å
C8	S7	sing	1.76Å	1.78Å
S7	O16	doub	1.42Å	1.45Å
S7	O17	doub	1.42Å	1.45Å
C9	C8	doub	1.38Å	1.38Å	Aromatic
C13	C8	sing	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C9	BR15	sing	1.89Å	1.88Å
C11	C10	doub	1.38Å	1.38Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	sing	1.38Å	1.37Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
BR14	C12	sing	1.89Å	1.89Å
C12	C13	doub	1.38Å	1.38Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C18	N19	doub	1.29Å	1.29Å
C18	H18	sing	1.08Å	1.08Å
N19	HN19	sing	0.97Å	1.00Å
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)
C2	C1	N5	104.7°	107.2°
C2	C1	H1	111.1°	109.9°
C2	C1	H1A	111.1°	109.9°
C1	C2	N6	112.0°	110.7°
C1	C2	C3	106.2°	103.0°
C1	C2	H2	108.8°	110.7°
N5	C1	H1	111.1°	109.9°
N5	C1	H1A	111.1°	109.8°
C1	N5	C4	113.5°	108.7°
C1	N5	C18	123.4°	125.6°
H1	C1	H1A	107.8°	110.0°
N6	C2	C3	105.7°	110.7°
N6	C2	H2	109.3°	110.7°
C2	N6	S7	122.4°	120.0°
C2	N6	HN6	105.4°	120.0°
C3	C2	H2	114.8°	110.9°
C2	C3	C4	106.2°	101.6°
C2	C3	H3	110.6°	111.0°
C2	C3	H3A	110.6°	111.0°
C4	C3	H3	110.6°	111.0°
C4	C3	H3A	110.6°	111.0°
C3	C4	N5	103.9°	104.9°
C3	C4	C20	110.3°	110.4°
C3	C4	H4	112.9°	110.4°
H3	C3	H3A	108.4°	111.0°
N5	C4	C20	110.5°	110.4°
N5	C4	H4	112.7°	110.5°
C4	N5	C18	123.1°	125.7°
C20	C4	H4	106.6°	110.3°
C4	C20	H20	109.5°	109.5°
C4	C20	H20A	109.5°	109.5°
C4	C20	H20B	109.4°	109.5°
N5	C18	N19	124.9°	120.0°
N5	C18	H18	117.6°	120.0°
S7	N6	HN6	105.4°	120.0°
N6	S7	C8	104.4°	107.2°
N6	S7	O16	107.7°	106.4°
N6	S7	O17	108.9°	106.4°
C8	S7	O16	105.8°	106.4°
C8	S7	O17	108.3°	106.4°
S7	C8	C9	122.5°	120.0°
S7	C8	C13	117.5°	120.0°
O16	S7	O17	120.6°	123.2°
C9	C8	C13	120.0°	120.0°
C8	C9	C10	120.6°	120.0°
C8	C9	BR15	123.5°	120.0°
C8	C13	C12	118.7°	120.0°
C8	C13	H13	120.7°	120.1°
C10	C9	BR15	115.9°	120.0°
C9	C10	C11	119.7°	120.0°
C9	C10	H10	120.1°	120.0°
C11	C10	H10	120.1°	120.0°
C10	C11	C12	119.2°	120.0°
C10	C11	H11	120.4°	120.0°
C12	C11	H11	120.4°	120.0°
C11	C12	BR14	117.7°	120.0°
C11	C12	C13	121.8°	120.0°
BR14	C12	C13	120.5°	120.0°
C12	C13	H13	120.6°	120.0°
N19	C18	H18	117.6°	120.0°
C18	N19	HN19	112.0°	120.0°
H20	C20	H20A	109.5°	109.4°
H20	C20	H20B	109.4°	109.5°
H20A	C20	H20B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N5	H1	120.0°	119.4°
C2	C1	N5	H1A	120.0°	119.4°
C2	C1	H1	H1A	121.9°	121.1°
C1	C2	N6	C3	115.3°	113.5°
C1	C2	N6	H2	120.7°	123.1°
C1	C2	C3	H2	120.3°	118.4°
C1	C2	C3	C4	23.2°	35.5°
C1	C2	C3	H3	143.2°	82.6°
C1	C2	C3	H3A	96.8°	153.6°
C2	C1	N5	C4	1.0°	1.1°
C2	C1	N5	C18	179.6°	179.0°
C1	C2	N6	S7	29.7°	95.4°
C1	C2	N6	HN6	149.7°	84.7°
N5	C1	H1	H1A	121.9°	121.1°
N5	C1	C2	N6	100.0°	140.5°
N5	C1	C2	C3	14.9°	22.2°
N5	C1	C2	H2	139.0°	96.4°
C1	N5	C4	C3	13.3°	24.2°
C1	N5	C4	C18	178.7°	179.9°
C1	N5	C4	C20	105.0°	143.0°
C1	N5	C4	H4	135.8°	94.8°
C1	N5	C18	N19	166.5°	0.1°
C1	N5	C18	H18	13.5°	179.9°
H1	C1	C2	N6	140.0°	100.0°
H1	C1	C2	C3	105.0°	141.6°
H1	C1	C2	H2	19.1°	23.0°
H1	C1	N5	C4	119.0°	118.3°
H1	C1	N5	C18	59.6°	61.6°
H1A	C1	C2	N6	20.0°	21.2°
H1A	C1	C2	C3	134.9°	97.2°
H1A	C1	C2	H2	100.9°	144.3°
H1A	C1	N5	C4	121.0°	120.5°
H1A	C1	N5	C18	60.3°	59.6°
N6	C2	C3	H2	120.5°	123.3°
N6	C2	C3	C4	95.9°	153.8°
N6	C2	C3	H3	24.0°	35.8°
N6	C2	C3	H3A	144.0°	88.1°
C2	N6	S7	HN6	120.0°	179.9°
C2	N6	S7	C8	55.7°	64.7°
C2	N6	S7	O16	167.8°	178.2°
C2	N6	S7	O17	59.8°	48.9°
C2	C3	C4	H3	120.0°	118.1°
C2	C3	C4	H3A	120.0°	118.0°
C2	C3	H3	H3A	121.3°	123.9°
C2	C3	C4	N5	22.0°	37.0°
C2	C3	C4	C20	96.4°	155.9°
C2	C3	C4	H4	144.4°	82.0°
C3	C2	N6	S7	145.0°	151.1°
C3	C2	N6	HN6	95.0°	28.8°
H2	C2	C3	C4	143.5°	82.9°
H2	C2	C3	H3	96.5°	159.0°
H2	C2	C3	H3A	23.5°	35.2°
H2	C2	N6	S7	91.0°	27.7°
H2	C2	N6	HN6	29.0°	152.2°
C4	C3	H3	H3A	121.4°	124.0°
C3	C4	N5	C20	118.3°	118.8°
C3	C4	N5	H4	122.6°	118.9°
C3	C4	C20	H4	122.9°	122.2°
C3	C4	N5	C18	165.4°	155.9°
C3	C4	C20	H20	180.0°	60.0°
C3	C4	C20	H20A	60.0°	180.0°
C3	C4	C20	H20B	60.0°	60.0°
H3	C3	C4	N5	142.0°	81.0°
H3	C3	C4	C20	23.6°	37.8°
H3	C3	C4	H4	95.6°	160.0°
H3A	C3	C4	N5	98.0°	155.1°
H3A	C3	C4	C20	143.6°	86.1°
H3A	C3	C4	H4	24.4°	36.1°
N5	C4	C20	H4	122.8°	122.3°
C4	N5	C18	N19	12.1°	180.0°
C4	N5	C18	H18	167.9°	0.0°
N5	C4	C20	H20	65.7°	175.4°
N5	C4	C20	H20A	54.3°	64.6°
N5	C4	C20	H20B	174.3°	55.4°
C20	C4	N5	C18	76.3°	37.1°
C4	C20	H20	H20A	120.0°	120.0°
C4	C20	H20	H20B	120.0°	120.0°
C4	C20	H20A	H20B	120.0°	120.0°
H4	C4	N5	C18	42.8°	85.2°
H4	C4	C20	H20	57.1°	62.2°
H4	C4	C20	H20A	177.1°	57.7°
H4	C4	C20	H20B	62.9°	177.7°
N5	C18	N19	H18	180.0°	180.0°
N5	C18	N19	HN19	180.0°	179.9°
N6	S7	C8	O16	113.5°	113.5°
N6	S7	C8	O17	115.9°	113.5°
N6	S7	O16	O17	125.8°	122.9°
N6	S7	C8	C9	48.7°	64.4°
N6	S7	C8	C13	131.8°	115.9°
HN6	N6	S7	C8	64.3°	115.2°
HN6	N6	S7	O16	47.8°	1.7°
HN6	N6	S7	O17	179.8°	131.2°
C8	S7	O16	O17	123.1°	123.0°
S7	C8	C9	C13	179.5°	179.7°
S7	C8	C9	C10	179.9°	180.0°
S7	C8	C9	BR15	0.0°	0.0°
S7	C8	C13	C12	179.8°	179.7°
S7	C8	C13	H13	0.2°	0.3°
O16	S7	C8	C9	64.8°	49.1°
O16	S7	C8	C13	114.7°	130.6°
O17	S7	C8	C9	164.6°	177.9°
O17	S7	C8	C13	15.9°	2.4°
C8	C9	C10	BR15	179.9°	180.0°
C8	C9	C10	C11	0.0°	0.0°
C8	C9	C10	H10	180.0°	180.0°
C9	C8	C13	C12	0.3°	0.5°
C9	C8	C13	H13	179.7°	180.0°
C13	C8	C9	C10	0.4°	0.3°
C13	C8	C9	BR15	179.5°	179.7°
C8	C13	C12	C11	0.2°	0.5°
C8	C13	C12	BR14	179.5°	179.7°
C8	C13	C12	H13	180.0°	179.4°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.5°	0.0°
C9	C10	C11	H11	179.5°	179.9°
BR15	C9	C10	C11	179.9°	180.0°
BR15	C9	C10	H10	0.2°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	BR14	179.1°	180.0°
C10	C11	C12	C13	0.6°	0.3°
H10	C10	C11	C12	179.5°	180.0°
H10	C10	C11	H11	0.5°	0.0°
C11	C12	BR14	C13	179.7°	179.7°
C11	C12	C13	H13	179.8°	180.0°
H11	C11	C12	BR14	0.9°	0.0°
H11	C11	C12	C13	179.4°	179.8°
BR14	C12	C13	H13	0.5°	0.3°
H18	C18	N19	HN19	0.0°	0.0°
H20	C20	H20A	H20B	120.0°	120.0°

Definition date:	2010-11-02
Last modified:	2011-10-21
Release status:	REL
Processing site:	RCSB
Derived from:	3PDF