4DO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	S1	doub	1.42Å	1.45Å
S1	O1	doub	1.42Å	1.43Å
S1	N6	sing	1.67Å	1.66Å
S1	C16	sing	1.77Å	1.73Å
N6	C15	sing	1.46Å	1.48Å
C15	C14	sing	1.50Å	1.52Å
C14	C16	doub	1.39Å	1.39Å	Aromatic
C14	C13	sing	1.40Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C17	C11	doub	1.39Å	1.42Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.40Å	1.42Å	Aromatic
C11	N5	sing	1.40Å	1.38Å
N5	C10	sing	1.39Å	1.36Å
C10	N7	doub	1.32Å	1.33Å	Aromatic
C10	N4	sing	1.32Å	1.34Å	Aromatic
N7	C18	sing	1.33Å	1.35Å	Aromatic
C18	C19	doub	1.38Å	1.39Å	Aromatic
C19	F2	sing	1.35Å	1.35Å
C19	C9	sing	1.40Å	1.42Å	Aromatic
N4	C9	doub	1.33Å	1.33Å	Aromatic
C9	N1	sing	1.39Å	1.39Å
N1	C1	sing	1.46Å	1.47Å
N1	C2	sing	1.40Å	1.41Å
C2	C3	doub	1.38Å	1.40Å	Aromatic
C2	C8	sing	1.41Å	1.39Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.41Å	Aromatic
C5	C6	sing	1.39Å	1.36Å	Aromatic
C6	C8	doub	1.41Å	1.41Å	Aromatic
C6	N2	sing	1.37Å	1.34Å	Aromatic
C8	C7	sing	1.42Å	1.44Å	Aromatic
N2	N3	sing	1.40Å	1.36Å	Aromatic
N3	C7	doub	1.30Å	1.32Å	Aromatic
N6	H13	sing	0.97Å	1.00Å
C15	H1_5	sing	1.09Å	1.10Å
C15	H1_4	sing	1.09Å	1.10Å
C17	H12	sing	1.08Å	1.08Å
C13	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å
N5	H11	sing	0.97Å	1.00Å
C18	H10	sing	1.08Å	1.08Å
C1	H__9	sing	1.09Å	1.10Å
C1	H__8	sing	1.09Å	1.10Å
C1	H__7	sing	1.09Å	1.10Å
C3	H6	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
N2	H3	sing	0.97Å	1.00Å
C7	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	O1	118.4°	124.0°
O2	S1	N6	108.5°	107.3°
O2	S1	C16	114.3°	107.3°
O1	S1	N6	111.5°	107.3°
O1	S1	C16	109.0°	107.3°
N6	S1	C16	92.0°	101.2°
S1	N6	C15	117.7°	105.0°
S1	N6	H13	107.4°	127.5°
S1	C16	C14	112.3°	105.8°
S1	C16	C17	124.2°	132.2°
N6	C15	C14	103.2°	114.6°
C15	N6	H13	107.4°	127.5°
N6	C15	H1_5	111.0°	108.5°
N6	C15	H1_4	111.0°	108.5°
C15	C14	C16	114.5°	113.3°
C15	C14	C13	126.8°	128.6°
C14	C15	H1_5	111.0°	108.4°
C14	C15	H1_4	111.0°	108.5°
C16	C14	C13	118.8°	118.0°
C14	C16	C17	123.5°	122.0°
C14	C13	C12	119.9°	120.7°
C14	C13	H16	120.1°	119.6°
C16	C17	C11	118.3°	119.8°
C16	C17	H12	120.8°	120.1°
C17	C11	C12	118.2°	118.9°
C17	C11	N5	125.0°	120.4°
C11	C17	H12	120.8°	120.1°
C13	C12	C11	121.3°	120.5°
C12	C13	H16	120.0°	119.6°
C13	C12	H17	119.4°	119.8°
C12	C11	N5	116.5°	120.7°
C11	C12	H17	119.3°	119.7°
C11	N5	C10	131.6°	120.0°
C11	N5	H11	114.2°	120.0°
N5	C10	N7	114.1°	119.1°
N5	C10	N4	121.1°	119.2°
C10	N5	H11	114.2°	120.0°
N7	C10	N4	124.8°	121.7°
C10	N7	C18	116.6°	120.9°
C10	N4	C9	120.6°	120.6°
N7	C18	C19	121.8°	119.2°
N7	C18	H10	119.1°	120.3°
C18	C19	F2	119.8°	120.8°
C18	C19	C9	118.5°	118.5°
C19	C18	H10	119.1°	120.4°
F2	C19	C9	121.6°	120.8°
C19	C9	N4	117.7°	119.0°
C19	C9	N1	127.0°	120.5°
N4	C9	N1	115.2°	120.5°
C9	N1	C1	121.8°	120.0°
C9	N1	C2	120.6°	120.0°
C1	N1	C2	117.3°	120.0°
N1	C1	H__9	109.5°	109.5°
N1	C1	H__8	109.5°	109.5°
N1	C1	H__7	109.5°	109.5°
N1	C2	C3	119.8°	120.2°
N1	C2	C8	121.3°	120.2°
C3	C2	C8	118.9°	119.6°
C2	C3	C4	120.1°	120.4°
C2	C3	H6	120.0°	119.8°
C2	C8	C6	120.2°	119.5°
C2	C8	C7	134.3°	133.6°
C3	C4	C5	120.6°	120.7°
C4	C3	H6	120.0°	119.8°
C3	C4	H5	119.7°	119.6°
C4	C5	C6	119.4°	120.0°
C5	C4	H5	119.7°	119.6°
C4	C5	H4	120.3°	120.0°
C5	C6	C8	120.8°	119.7°
C5	C6	N2	132.9°	133.7°
C6	C5	H4	120.3°	120.0°
C8	C6	N2	106.3°	106.6°
C6	C8	C7	105.5°	106.9°
C6	N2	N3	111.4°	108.1°
C6	N2	H3	124.3°	125.9°
C8	C7	N3	108.1°	108.7°
C8	C7	H1	125.9°	125.6°
N2	N3	C7	108.6°	109.7°
N3	N2	H3	124.3°	126.0°
N3	C7	H1	125.9°	125.7°
H1_5	C15	H1_4	109.4°	108.2°
H__9	C1	H__8	109.5°	109.5°
H__9	C1	H__7	109.4°	109.4°
H__8	C1	H__7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	O1	N6	127.0°	126.0°
O2	S1	O1	C16	132.9°	125.9°
O2	S1	N6	C16	116.5°	112.3°
O2	S1	N6	C15	122.7°	112.2°
O2	S1	C16	C14	115.6°	112.2°
O2	S1	C16	C17	66.5°	67.7°
O2	S1	N6	H13	116.1°	67.7°
O1	S1	N6	C16	111.3°	112.3°
O1	S1	N6	C15	105.1°	112.4°
O1	S1	C16	C14	109.3°	112.5°
O1	S1	C16	C17	68.5°	67.6°
O1	S1	N6	H13	16.1°	67.6°
S1	N6	C15	H13	121.2°	180.0°
S1	N6	C15	C14	6.0°	0.0°
N6	S1	C16	C14	4.2°	0.2°
N6	S1	C16	C17	177.9°	179.9°
S1	N6	C15	H1_5	113.0°	121.3°
S1	N6	C15	H1_4	125.0°	121.3°
C16	S1	N6	C15	6.2°	0.1°
S1	C16	C14	C15	1.5°	0.2°
S1	C16	C14	C17	177.9°	179.9°
S1	C16	C14	C13	179.2°	180.0°
S1	C16	C17	C11	178.2°	180.0°
C16	S1	N6	H13	127.4°	179.9°
S1	C16	C17	H12	1.8°	0.0°
N6	C15	C14	H1_5	119.0°	121.3°
N6	C15	C14	H1_4	119.0°	121.4°
N6	C15	C14	C16	2.5°	0.1°
N6	C15	C14	C13	176.7°	180.0°
N6	C15	H1_5	H1_4	122.9°	117.5°
C15	C14	C16	C13	179.3°	179.9°
C15	C14	C16	C17	179.3°	179.9°
C15	C14	C13	C12	178.8°	179.9°
C14	C15	N6	H13	127.2°	180.0°
C14	C15	H1_5	H1_4	122.9°	117.5°
C15	C14	C13	H16	1.1°	0.0°
C14	C16	C17	C11	0.6°	0.1°
C16	C14	C13	C12	0.4°	0.1°
C16	C14	C15	H1_5	116.5°	121.2°
C16	C14	C15	H1_4	121.5°	121.4°
C14	C16	C17	H12	179.5°	179.9°
C16	C14	C13	H16	179.7°	179.9°
C13	C14	C16	C17	1.4°	0.0°
C14	C13	C12	H16	180.0°	180.0°
C14	C13	C12	C11	2.8°	0.2°
C13	C14	C15	H1_5	64.3°	58.6°
C13	C14	C15	H1_4	57.7°	58.7°
C14	C13	C12	H17	177.2°	180.0°
C16	C17	C11	H12	180.0°	180.0°
C16	C17	C11	C12	1.9°	0.2°
C16	C17	C11	N5	176.5°	180.0°
C17	C11	C12	C13	3.6°	0.3°
C17	C11	C12	N5	175.1°	179.8°
C17	C11	N5	C10	2.2°	143.6°
C17	C11	C12	H17	176.4°	179.9°
C17	C11	N5	H11	177.9°	36.3°
C13	C12	C11	H17	180.0°	179.8°
C13	C12	C11	N5	178.6°	179.9°
C12	C11	N5	C10	172.5°	36.6°
C12	C11	C17	H12	178.1°	179.8°
C11	C12	C13	H16	177.2°	179.8°
C12	C11	N5	H11	7.5°	143.5°
C11	N5	C10	H11	180.0°	179.9°
C11	N5	C10	N7	176.2°	5.6°
C11	N5	C10	N4	3.7°	174.1°
N5	C11	C17	H12	3.5°	0.0°
N5	C11	C12	H17	1.4°	0.1°
N5	C10	N7	N4	179.8°	179.7°
N5	C10	N7	C18	178.5°	180.0°
N5	C10	N4	C9	176.6°	179.8°
C10	N7	C18	C19	0.4°	0.0°
N7	C10	N4	C9	3.3°	0.5°
N7	C10	N5	H11	3.9°	174.3°
C10	N7	C18	H10	179.6°	180.0°
N4	C10	N7	C18	1.4°	0.3°
C10	N4	C9	C19	3.9°	0.5°
C10	N4	C9	N1	179.3°	179.7°
N4	C10	N5	H11	176.3°	6.0°
N7	C18	C19	H10	180.0°	180.0°
N7	C18	C19	F2	177.7°	180.0°
N7	C18	C19	C9	1.2°	0.0°
C18	C19	F2	C9	176.3°	180.0°
C18	C19	C9	N4	2.9°	0.3°
C18	C19	C9	N1	179.3°	180.0°
F2	C19	C9	N4	179.3°	179.7°
F2	C19	C9	N1	4.4°	0.1°
F2	C19	C18	H10	2.4°	0.0°
C19	C9	N4	N1	176.8°	179.8°
C19	C9	N1	C1	163.3°	174.6°
C19	C9	N1	C2	22.5°	5.4°
C9	C19	C18	H10	178.8°	180.0°
N4	C9	N1	C1	20.2°	5.6°
N4	C9	N1	C2	154.0°	174.4°
C9	N1	C1	C2	174.4°	180.0°
C9	N1	C2	C3	61.0°	90.0°
C9	N1	C2	C8	118.9°	90.3°
C9	N1	C1	H__9	180.0°	84.4°
C9	N1	C1	H__8	60.0°	155.5°
C9	N1	C1	H__7	60.0°	35.5°
C1	N1	C2	C3	113.4°	90.0°
C1	N1	C2	C8	66.6°	89.7°
N1	C1	H__9	H__8	120.0°	120.1°
N1	C1	H__9	H__7	120.0°	120.0°
N1	C1	H__8	H__7	120.0°	120.0°
N1	C2	C3	C8	180.0°	179.7°
N1	C2	C3	C4	179.0°	180.0°
N1	C2	C8	C6	178.8°	179.7°
N1	C2	C8	C7	1.1°	0.1°
C2	N1	C1	H__9	5.6°	95.6°
C2	N1	C1	H__8	114.4°	24.5°
C2	N1	C1	H__7	125.6°	144.5°
N1	C2	C3	H6	1.0°	0.0°
C2	C3	C4	H6	180.0°	180.0°
C2	C3	C4	C5	3.0°	0.0°
C3	C2	C8	C6	1.2°	0.6°
C3	C2	C8	C7	178.8°	179.8°
C2	C3	C4	H5	177.0°	180.0°
C8	C2	C3	C4	1.0°	0.3°
C2	C8	C6	C5	1.4°	0.6°
C2	C8	C6	C7	178.3°	179.7°
C2	C8	C6	N2	178.1°	179.6°
C2	C8	C7	N3	179.3°	179.3°
C8	C2	C3	H6	179.0°	179.7°
C2	C8	C7	H1	0.7°	0.1°
C3	C4	C5	H5	180.0°	180.0°
C3	C4	C5	C6	2.8°	0.0°
C3	C4	C5	H4	177.2°	180.0°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C8	0.6°	0.3°
C4	C5	C6	N2	179.9°	180.0°
C5	C4	C3	H6	177.0°	180.0°
C5	C6	C8	N2	179.5°	179.8°
C5	C6	C8	C7	179.6°	179.7°
C5	C6	N2	N3	178.9°	180.0°
C6	C5	C4	H5	177.2°	180.0°
C5	C6	N2	H3	1.0°	0.1°
C8	C6	N2	N3	1.7°	0.2°
C6	C8	C7	N3	1.4°	0.4°
C8	C6	C5	H4	179.4°	179.7°
C8	C6	N2	H3	178.3°	179.7°
C6	C8	C7	H1	178.6°	179.8°
N2	C6	C8	C7	0.2°	0.1°
C6	N2	N3	H3	180.0°	179.9°
C6	N2	N3	C7	2.6°	0.5°
N2	C6	C5	H4	0.1°	0.1°
C8	C7	N3	N2	2.4°	0.6°
C8	C7	N3	H1	180.0°	179.3°
N2	N3	C7	H1	177.6°	179.9°
C7	N3	N2	H3	177.4°	179.4°
H13	N6	C15	H1_5	8.1°	58.7°
H13	N6	C15	H1_4	113.8°	58.7°
H16	C13	C12	H17	2.8°	0.0°
H__9	C1	H__8	H__7	120.0°	119.9°
H6	C3	C4	H5	3.0°	0.0°
H5	C4	C5	H4	2.8°	0.1°

Release date:	2015-09-30
Definition date:	2015-03-04
Last modified:	2015-09-25
Release status:	REL
Processing site:	EBI
Derived from:	4YJU