DT4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	S1	doub	1.42Å	1.38Å
S1	O3	doub	1.42Å	1.38Å
S1	N6	sing	1.66Å	1.55Å
S1	C16	sing	1.76Å	1.77Å
N6	H6N1	sing	0.97Å	1.02Å
N6	H6N2	sing	0.97Å	1.02Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.40Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C14	C13	doub	1.39Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C13	C18	sing	1.39Å	1.40Å	Aromatic
C13	N5	sing	1.40Å	1.36Å
C18	C17	doub	1.38Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C17	H17	sing	1.08Å	1.10Å
N5	C9	sing	1.38Å	1.35Å
N5	H5	sing	0.97Å	1.02Å
C9	N2	sing	1.37Å	1.33Å	Aromatic
C9	C8	doub	1.37Å	1.39Å	Aromatic
N2	N3	sing	1.40Å	1.32Å	Aromatic
N2	C10	sing	1.37Å	1.32Å	Aromatic
N3	C11	doub	1.31Å	1.37Å	Aromatic
C11	N4	sing	1.33Å	1.36Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C10	N4	doub	1.33Å	1.34Å	Aromatic
C10	N1	sing	1.34Å	1.35Å	Aromatic
N1	C7	doub	1.32Å	1.36Å	Aromatic
C7	C8	sing	1.40Å	1.38Å	Aromatic
C7	N7	sing	1.38Å	1.35Å
C8	H8	sing	1.08Å	1.10Å
N7	C1	sing	1.46Å	1.45Å
N7	H7	sing	0.97Å	1.02Å
C1	C2	sing	1.53Å	1.53Å
C1	C6	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.12Å
C2	C3	sing	1.53Å	1.52Å
C2	H2C1	sing	1.09Å	1.11Å
C2	H2C2	sing	1.09Å	1.11Å
C3	C4	sing	1.53Å	1.52Å
C3	H3C1	sing	1.09Å	1.12Å
C3	H3C2	sing	1.09Å	1.11Å
C4	N8	sing	1.47Å	1.47Å
C4	C5	sing	1.53Å	1.53Å
C4	H4	sing	1.09Å	1.12Å
N8	H8N1	sing	1.01Å	1.02Å
N8	H8N2	sing	1.01Å	1.02Å
C5	C6	sing	1.53Å	1.53Å
C5	H5C1	sing	1.09Å	1.12Å
C5	H5C2	sing	1.09Å	1.11Å
C6	H6C1	sing	1.09Å	1.12Å
C6	H6C2	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	O3	111.4°	125.4°
O2	S1	N6	111.3°	105.8°
O2	S1	C16	107.1°	105.7°
O3	S1	N6	111.7°	105.8°
O3	S1	C16	107.2°	105.8°
N6	S1	C16	107.9°	107.4°
S1	N6	H6N1	111.3°	120.0°
S1	N6	H6N2	111.7°	120.0°
S1	C16	C15	119.7°	119.9°
S1	C16	C17	120.1°	119.9°
H6N1	N6	H6N2	111.4°	120.0°
C15	C16	C17	120.2°	120.2°
C16	C15	C14	120.3°	120.1°
C16	C15	H15	119.8°	120.0°
C16	C17	C18	119.7°	120.0°
C16	C17	H17	120.1°	120.0°
C14	C15	H15	119.8°	119.9°
C15	C14	C13	120.1°	119.9°
C15	C14	H14	120.0°	120.0°
C13	C14	H14	119.9°	120.0°
C14	C13	C18	119.9°	119.8°
C14	C13	N5	119.5°	120.0°
C18	C13	N5	120.5°	120.1°
C13	C18	C17	119.7°	119.9°
C13	C18	H18	120.1°	120.0°
C13	N5	C9	121.2°	120.0°
C13	N5	H5	119.4°	120.0°
C17	C18	H18	120.1°	120.1°
C18	C17	H17	120.1°	119.9°
C9	N5	H5	119.4°	120.0°
N5	C9	N2	120.1°	120.5°
N5	C9	C8	120.6°	120.6°
N2	C9	C8	119.2°	119.0°
C9	N2	N3	129.1°	133.3°
C9	N2	C10	121.5°	120.3°
C9	C8	C7	119.0°	119.1°
C9	C8	H8	120.5°	120.4°
N3	N2	C10	109.5°	106.4°
N2	N3	C11	107.2°	107.1°
N2	C10	N4	109.2°	107.2°
N2	C10	N1	121.7°	120.4°
N3	C11	N4	107.5°	109.6°
N3	C11	H11	126.3°	125.2°
N4	C11	H11	126.2°	125.2°
C11	N4	C10	106.6°	109.7°
N4	C10	N1	129.1°	132.4°
C10	N1	C7	119.3°	120.9°
N1	C7	C8	119.2°	120.3°
N1	C7	N7	120.4°	119.8°
C8	C7	N7	119.9°	119.9°
C7	C8	H8	120.5°	120.5°
C7	N7	C1	122.1°	120.0°
C7	N7	H7	118.9°	120.0°
C1	N7	H7	118.9°	120.0°
N7	C1	C2	104.7°	109.5°
N7	C1	C6	105.1°	109.5°
N7	C1	H1	112.3°	109.5°
C2	C1	C6	109.6°	109.4°
C2	C1	H1	112.3°	109.5°
C1	C2	C3	109.5°	109.5°
C1	C2	H2C1	112.2°	109.5°
C1	C2	H2C2	112.2°	109.4°
C6	C1	H1	112.3°	109.5°
C1	C6	C5	109.5°	109.5°
C1	C6	H6C1	112.2°	109.5°
C1	C6	H6C2	112.2°	109.4°
C3	C2	H2C1	112.2°	109.5°
C3	C2	H2C2	112.2°	109.5°
C2	C3	C4	109.4°	109.5°
C2	C3	H3C1	112.2°	109.5°
C2	C3	H3C2	112.2°	109.5°
H2C1	C2	H2C2	98.2°	109.4°
C4	C3	H3C1	112.2°	109.4°
C4	C3	H3C2	112.2°	109.5°
C3	C4	N8	109.5°	109.4°
C3	C4	C5	109.5°	109.4°
C3	C4	H4	109.4°	109.5°
H3C1	C3	H3C2	98.2°	109.5°
N8	C4	C5	109.6°	109.5°
N8	C4	H4	109.4°	109.5°
C4	N8	H8N1	114.9°	106.7°
C4	N8	H8N2	114.8°	106.7°
C5	C4	H4	109.4°	109.5°
C4	C5	C6	109.5°	109.5°
C4	C5	H5C1	112.2°	109.5°
C4	C5	H5C2	112.2°	109.4°
H8N1	N8	H8N2	95.7°	106.7°
C6	C5	H5C1	112.2°	109.5°
C6	C5	H5C2	112.2°	109.5°
C5	C6	H6C1	112.2°	109.5°
C5	C6	H6C2	112.2°	109.4°
H5C1	C5	H5C2	98.3°	109.4°
H6C1	C6	H6C2	98.2°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	O3	N6	125.1°	123.2°
O2	S1	O3	C16	116.9°	123.1°
O2	S1	N6	C16	117.2°	112.6°
O2	S1	N6	H6N1	180.0°	97.4°
O2	S1	N6	H6N2	54.8°	82.6°
O2	S1	C16	C15	8.1°	22.6°
O2	S1	C16	C17	170.2°	157.4°
O3	S1	N6	C16	117.6°	112.6°
O3	S1	N6	H6N1	54.9°	37.4°
O3	S1	N6	H6N2	180.0°	142.6°
O3	S1	C16	C15	127.8°	157.4°
O3	S1	C16	C17	50.6°	22.6°
S1	N6	H6N1	H6N2	125.3°	180.0°
N6	S1	C16	C15	111.8°	90.0°
N6	S1	C16	C17	69.9°	90.0°
C16	S1	N6	H6N1	62.7°	150.0°
C16	S1	N6	H6N2	62.4°	30.0°
S1	C16	C15	C17	178.3°	180.0°
S1	C16	C15	C14	179.1°	180.0°
S1	C16	C15	H15	0.9°	0.1°
S1	C16	C17	C18	178.6°	179.8°
S1	C16	C17	H17	1.4°	0.0°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C13	0.1°	0.1°
C16	C15	C14	H14	179.9°	179.9°
C15	C16	C17	C18	0.3°	0.2°
C15	C16	C17	H17	179.8°	179.9°
C17	C16	C15	C14	0.8°	0.1°
C17	C16	C15	H15	179.2°	180.0°
C16	C17	C18	C13	0.9°	0.5°
C16	C17	C18	H17	180.0°	179.7°
C16	C17	C18	H18	179.0°	180.0°
C15	C14	C13	H14	180.0°	180.0°
C15	C14	C13	C18	1.2°	0.2°
C15	C14	C13	N5	178.0°	180.0°
H15	C15	C14	C13	179.9°	180.0°
H15	C15	C14	H14	0.1°	0.0°
C14	C13	C18	N5	176.8°	179.8°
C14	C13	C18	C17	1.7°	0.5°
C14	C13	C18	H18	178.3°	180.0°
C14	C13	N5	C9	144.7°	172.7°
C14	C13	N5	H5	35.3°	7.3°
H14	C14	C13	C18	178.9°	179.8°
H14	C14	C13	N5	2.0°	0.0°
C13	C18	C17	H18	180.0°	179.5°
C13	C18	C17	H17	179.0°	179.8°
C18	C13	N5	C9	38.5°	7.5°
C18	C13	N5	H5	141.5°	172.5°
N5	C13	C18	C17	178.5°	179.7°
N5	C13	C18	H18	1.5°	0.2°
C13	N5	C9	H5	180.0°	179.9°
C13	N5	C9	N2	155.8°	58.1°
C13	N5	C9	C8	25.0°	121.9°
H18	C18	C17	H17	1.0°	0.2°
N5	C9	N2	C8	179.2°	179.9°
N5	C9	N2	N3	0.3°	0.0°
N5	C9	N2	C10	179.6°	179.9°
N5	C9	C8	C7	178.8°	180.0°
N5	C9	C8	H8	1.2°	0.1°
H5	N5	C9	N2	24.2°	122.0°
H5	N5	C9	C8	154.9°	58.1°
C9	N2	N3	C10	180.0°	179.9°
C9	N2	N3	C11	179.6°	180.0°
C9	N2	C10	N4	179.7°	180.0°
C9	N2	C10	N1	0.1°	0.2°
N2	C9	C8	C7	2.1°	0.0°
N2	C9	C8	H8	178.0°	180.0°
C8	C9	N2	N3	179.5°	179.9°
C8	C9	N2	C10	0.5°	0.0°
C9	C8	C7	N1	3.1°	0.2°
C9	C8	C7	H8	180.0°	180.0°
C9	C8	C7	N7	175.7°	180.0°
N2	N3	C11	N4	0.3°	0.0°
N2	N3	C11	H11	179.7°	179.9°
N3	N2	C10	N4	0.3°	0.1°
N3	N2	C10	N1	179.9°	179.8°
C10	N2	N3	C11	0.4°	0.0°
N2	C10	N4	C11	0.1°	0.1°
N2	C10	N4	N1	179.5°	179.8°
N2	C10	N1	C7	1.0°	0.4°
N3	C11	N4	H11	180.0°	179.9°
N3	C11	N4	C10	0.1°	0.0°
C11	N4	C10	N1	179.6°	179.7°
H11	C11	N4	C10	179.9°	179.9°
N4	C10	N1	C7	178.5°	179.8°
C10	N1	C7	C8	2.6°	0.4°
C10	N1	C7	N7	175.1°	179.8°
N1	C7	C8	N7	172.6°	179.7°
N1	C7	C8	H8	176.9°	179.8°
N1	C7	N7	C1	80.0°	0.3°
N1	C7	N7	H7	100.0°	179.7°
C8	C7	N7	C1	107.5°	180.0°
C8	C7	N7	H7	72.4°	0.0°
N7	C7	C8	H8	4.3°	0.0°
C7	N7	C1	H7	180.0°	180.0°
C7	N7	C1	C2	177.6°	155.0°
C7	N7	C1	C6	67.0°	85.0°
C7	N7	C1	H1	55.5°	35.0°
N7	C1	C2	C6	112.3°	120.0°
N7	C1	C2	H1	122.1°	120.1°
N7	C1	C6	H1	122.4°	120.1°
N7	C1	C2	C3	172.1°	180.0°
N7	C1	C2	H2C1	62.6°	59.9°
N7	C1	C2	H2C2	46.8°	60.0°
N7	C1	C6	C5	171.5°	180.0°
N7	C1	C6	H6C1	46.2°	59.9°
N7	C1	C6	H6C2	63.2°	60.0°
H7	N7	C1	C2	2.4°	25.0°
H7	N7	C1	C6	113.0°	95.0°
H7	N7	C1	H1	124.5°	145.0°
C2	C1	C6	H1	125.6°	120.0°
C1	C2	C3	H2C1	125.3°	120.0°
C1	C2	C3	H2C2	125.3°	120.0°
C1	C2	H2C1	H2C2	118.1°	119.9°
C1	C2	C3	C4	60.2°	60.0°
C1	C2	C3	H3C1	65.0°	180.0°
C1	C2	C3	H3C2	174.5°	60.0°
C2	C1	C6	C5	59.5°	60.0°
C2	C1	C6	H6C1	65.8°	60.0°
C2	C1	C6	H6C2	175.2°	180.0°
C6	C1	C2	C3	59.8°	60.0°
C6	C1	C2	H2C1	174.9°	60.0°
C6	C1	C2	H2C2	65.4°	179.9°
C1	C6	C5	C4	59.6°	60.1°
C1	C6	C5	H6C1	125.3°	120.1°
C1	C6	C5	H6C2	125.3°	119.9°
C1	C6	C5	H5C1	175.1°	59.9°
C1	C6	C5	H5C2	65.6°	180.0°
C1	C6	H6C1	H6C2	118.1°	120.0°
H1	C1	C2	C3	65.8°	59.9°
H1	C1	C2	H2C1	59.5°	NaN°
H1	C1	C2	H2C2	168.9°	60.1°
H1	C1	C6	C5	66.1°	59.9°
H1	C1	C6	H6C1	168.6°	180.0°
H1	C1	C6	H6C2	59.2°	60.0°
C3	C2	H2C1	H2C2	118.1°	120.0°
C2	C3	C4	H3C1	125.3°	120.0°
C2	C3	C4	H3C2	125.2°	120.0°
C2	C3	H3C1	H3C2	118.1°	120.1°
C2	C3	C4	N8	179.4°	180.0°
C2	C3	C4	C5	60.4°	60.0°
C2	C3	C4	H4	59.5°	60.0°
H2C1	C2	C3	C4	174.5°	60.0°
H2C1	C2	C3	H3C1	60.3°	60.0°
H2C1	C2	C3	H3C2	49.3°	180.0°
H2C2	C2	C3	C4	65.0°	180.0°
H2C2	C2	C3	H3C1	169.7°	60.0°
H2C2	C2	C3	H3C2	60.2°	60.0°
C4	C3	H3C1	H3C2	118.1°	120.0°
C3	C4	N8	C5	120.1°	120.0°
C3	C4	N8	H4	119.9°	120.0°
C3	C4	C5	H4	119.9°	120.0°
C3	C4	N8	H8N1	89.9°	180.0°
C3	C4	N8	H8N2	160.6°	66.3°
C3	C4	C5	C6	60.1°	60.0°
C3	C4	C5	H5C1	174.6°	60.0°
C3	C4	C5	H5C2	65.1°	180.0°
H3C1	C3	C4	N8	55.3°	60.0°
H3C1	C3	C4	C5	64.9°	180.0°
H3C1	C3	C4	H4	175.3°	60.0°
H3C2	C3	C4	N8	54.2°	60.0°
H3C2	C3	C4	C5	174.4°	60.0°
H3C2	C3	C4	H4	65.8°	180.0°
N8	C4	C5	H4	120.0°	120.1°
C4	N8	H8N1	H8N2	120.7°	113.8°
N8	C4	C5	C6	179.7°	180.0°
N8	C4	C5	H5C1	54.5°	59.9°
N8	C4	C5	H5C2	55.0°	60.0°
C5	C4	N8	H8N1	150.0°	60.0°
C5	C4	N8	H8N2	40.5°	53.7°
C4	C5	C6	H5C1	125.3°	120.0°
C4	C5	C6	H5C2	125.2°	120.0°
C4	C5	H5C1	H5C2	118.1°	119.9°
C4	C5	C6	H6C1	65.6°	60.0°
C4	C5	C6	H6C2	175.1°	180.0°
H4	C4	N8	H8N1	30.0°	60.0°
H4	C4	N8	H8N2	79.5°	173.8°
H4	C4	C5	C6	59.7°	60.0°
H4	C4	C5	H5C1	65.5°	180.0°
H4	C4	C5	H5C2	175.0°	60.1°
C6	C5	H5C1	H5C2	118.1°	120.1°
C5	C6	H6C1	H6C2	118.1°	120.0°
H5C1	C5	C6	H6C1	59.6°	180.0°
H5C1	C5	C6	H6C2	49.8°	60.0°
H5C2	C5	C6	H6C1	169.1°	60.0°
H5C2	C5	C6	H6C2	59.7°	60.0°

Definition date:	2005-11-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2C6L