CDK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	sing	1.51Å	1.53Å
C16	N4	sing	1.35Å	1.34Å
C16	C15	doub	1.34Å	1.40Å
N4	C13	sing	1.46Å	1.48Å
N4	C14	sing	1.34Å	1.34Å
C14	O3	doub	1.22Å	1.23Å
C14	S1	sing	1.72Å	1.70Å
S1	C15	sing	1.77Å	1.70Å
C15	C	sing	1.48Å	1.39Å
C	N	doub	1.33Å	1.35Å	Aromatic
C	C12	sing	1.40Å	1.39Å	Aromatic
N	C1	sing	1.32Å	1.35Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C11	N3	sing	1.32Å	1.32Å	Aromatic
N3	C1	doub	1.32Å	1.34Å	Aromatic
C1	N1	sing	1.38Å	1.32Å
N1	C2	sing	1.40Å	1.32Å
C2	C9	sing	1.39Å	1.39Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C10	C5	sing	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.40Å	Aromatic
C4	C5	doub	1.38Å	1.40Å	Aromatic
C5	S	sing	1.76Å	1.75Å
S	O1	doub	1.42Å	1.50Å
S	O2	doub	1.42Å	1.51Å
S	N2	sing	1.66Å	1.64Å
N2	C6	sing	1.47Å	1.47Å
C6	C7	sing	1.53Å	1.54Å
C7	O	sing	1.43Å	1.45Å
O	C8	sing	1.43Å	1.43Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C17	H173	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C13	H133	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
N1	H1	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
N2	H2	sing	0.97Å	1.00Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
C8	H81C	sing	1.09Å	1.10Å
C8	H82C	sing	1.09Å	1.10Å
C8	H83C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C16	N4	123.0°	121.8°
C17	C16	C15	123.4°	121.8°
C16	C17	H171	109.5°	109.5°
C16	C17	H172	109.4°	109.4°
C16	C17	H173	109.5°	109.4°
N4	C16	C15	113.6°	116.3°
C16	N4	C13	122.7°	121.2°
C16	N4	C14	115.1°	117.6°
C16	C15	S1	108.2°	105.1°
C16	C15	C	127.4°	127.4°
C13	N4	C14	122.2°	121.2°
N4	C13	H131	109.5°	109.5°
N4	C13	H132	109.4°	109.5°
N4	C13	H133	109.5°	109.5°
N4	C14	O3	125.5°	127.0°
N4	C14	S1	109.7°	106.1°
O3	C14	S1	124.8°	127.0°
C14	S1	C15	93.4°	94.8°
S1	C15	C	124.2°	127.5°
C15	C	N	120.7°	120.6°
C15	C	C12	119.0°	120.5°
N	C	C12	120.2°	118.9°
C	N	C1	118.5°	120.5°
C	C12	C11	118.9°	118.4°
C	C12	H12	120.5°	120.8°
N	C1	N3	121.9°	121.7°
N	C1	N1	123.4°	119.1°
C12	C11	N3	119.1°	119.3°
C11	C12	H12	120.6°	120.8°
C12	C11	H11	120.4°	120.3°
C11	N3	C1	121.3°	121.1°
N3	C11	H11	120.5°	120.4°
N3	C1	N1	114.5°	119.2°
C1	N1	C2	126.9°	120.0°
C1	N1	H1	116.5°	120.1°
N1	C2	C9	114.7°	120.1°
N1	C2	C3	124.7°	120.0°
C2	N1	H1	116.6°	120.0°
C9	C2	C3	120.5°	119.8°
C2	C9	C10	121.4°	119.9°
C2	C9	H9	119.3°	120.0°
C2	C3	C4	118.5°	119.9°
C2	C3	H3	120.8°	120.1°
C9	C10	C5	118.3°	120.1°
C10	C9	H9	119.3°	120.1°
C9	C10	H10	120.9°	119.9°
C10	C5	C4	120.8°	120.2°
C10	C5	S	116.5°	119.9°
C5	C10	H10	120.8°	120.0°
C3	C4	C5	120.5°	120.0°
C4	C3	H3	120.7°	120.0°
C3	C4	H4	119.8°	120.0°
C4	C5	S	122.7°	119.9°
C5	C4	H4	119.8°	120.0°
C5	S	O1	108.0°	106.4°
C5	S	O2	108.2°	106.4°
C5	S	N2	112.2°	107.2°
O1	S	O2	107.4°	123.2°
O1	S	N2	110.3°	106.4°
O2	S	N2	110.6°	106.4°
S	N2	C6	110.1°	120.0°
S	N2	H2	109.3°	120.0°
N2	C6	C7	111.4°	109.5°
C6	N2	H2	109.2°	120.0°
N2	C6	H61C	108.8°	109.5°
N2	C6	H62C	108.4°	109.5°
C6	C7	O	113.4°	109.5°
C7	C6	H61C	108.9°	109.4°
C7	C6	H62C	108.4°	109.5°
C6	C7	H71C	108.2°	109.5°
C6	C7	H72C	107.3°	109.4°
C7	O	C8	109.7°	114.0°
O	C7	H71C	108.2°	109.5°
O	C7	H72C	107.3°	109.5°
O	C8	H81C	109.5°	109.5°
O	C8	H82C	109.5°	109.4°
O	C8	H83C	109.4°	109.5°
H171	C17	H172	109.5°	109.5°
H171	C17	H173	109.4°	109.5°
H172	C17	H173	109.5°	109.5°
H131	C13	H132	109.5°	109.5°
H131	C13	H133	109.4°	109.5°
H132	C13	H133	109.5°	109.4°
H61C	C6	H62C	111.0°	109.5°
H71C	C7	H72C	112.5°	109.5°
H81C	C8	H82C	109.5°	109.5°
H81C	C8	H83C	109.5°	109.5°
H82C	C8	H83C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C16	N4	C15	178.5°	179.7°
C17	C16	N4	C13	0.5°	0.0°
C17	C16	N4	C14	180.0°	179.9°
C17	C16	C15	S1	179.7°	179.9°
C17	C16	C15	C	4.2°	0.0°
C16	C17	H171	H172	120.0°	120.0°
C16	C17	H171	H173	120.0°	120.0°
C16	C17	H172	H173	120.0°	120.0°
C16	N4	C13	C14	179.5°	179.9°
C16	N4	C14	O3	178.7°	180.0°
C16	N4	C14	S1	0.5°	0.1°
N4	C16	C15	S1	1.8°	0.3°
N4	C16	C15	C	177.3°	179.7°
N4	C16	C17	H171	108.7°	0.0°
N4	C16	C17	H172	11.3°	120.0°
N4	C16	C17	H173	131.3°	120.0°
C16	N4	C13	H131	134.9°	90.0°
C16	N4	C13	H132	14.9°	150.0°
C16	N4	C13	H133	105.1°	30.1°
C15	C16	N4	C13	178.1°	179.7°
C15	C16	N4	C14	1.5°	0.2°
C16	C15	S1	C14	1.3°	0.3°
C16	C15	S1	C	175.7°	179.9°
C16	C15	C	N	151.0°	0.1°
C16	C15	C	C12	31.9°	179.7°
C15	C16	C17	H171	69.7°	179.8°
C15	C16	C17	H172	170.3°	60.3°
C15	C16	C17	H173	50.3°	59.7°
C13	N4	C14	O3	0.8°	0.1°
C13	N4	C14	S1	179.1°	180.0°
N4	C13	H131	H132	120.0°	120.0°
N4	C13	H131	H133	120.0°	120.0°
N4	C13	H132	H133	120.0°	120.0°
N4	C14	O3	S1	178.0°	179.9°
N4	C14	S1	C15	0.5°	0.2°
C14	N4	C13	H131	45.6°	90.0°
C14	N4	C13	H132	165.6°	30.1°
C14	N4	C13	H133	74.4°	150.0°
O3	C14	S1	C15	177.8°	179.9°
C14	S1	C15	C	177.0°	179.7°
S1	C15	C	N	34.1°	179.9°
S1	C15	C	C12	143.0°	0.2°
C15	C	N	C12	177.1°	179.7°
C15	C	N	C1	176.1°	180.0°
C15	C	C12	C11	177.9°	179.9°
C15	C	C12	H12	2.1°	0.0°
N	C	C12	C11	0.8°	0.3°
C	N	C1	N3	2.4°	0.0°
C	N	C1	N1	178.6°	180.0°
N	C	C12	H12	179.2°	179.7°
C12	C	N	C1	1.0°	0.3°
C	C12	C11	H12	180.0°	180.0°
C	C12	C11	N3	1.2°	0.0°
C	C12	C11	H11	178.8°	180.0°
N	C1	N3	C11	2.0°	0.3°
N	C1	N3	N1	176.5°	180.0°
N	C1	N1	C2	19.2°	174.5°
N	C1	N1	H1	160.8°	5.6°
C12	C11	N3	H11	180.0°	180.0°
C12	C11	N3	C1	0.2°	0.3°
C11	N3	C1	N1	178.5°	179.7°
N3	C11	C12	H12	178.8°	180.0°
N3	C1	N1	C2	164.4°	5.5°
C1	N3	C11	H11	179.8°	179.7°
N3	C1	N1	H1	15.6°	174.4°
C1	N1	C2	H1	180.0°	179.9°
C1	N1	C2	C9	173.7°	146.5°
C1	N1	C2	C3	9.3°	33.9°
N1	C2	C9	C3	177.1°	179.7°
N1	C2	C9	C10	178.3°	180.0°
N1	C2	C3	C4	177.3°	180.0°
N1	C2	C9	H9	1.7°	0.0°
N1	C2	C3	H3	2.7°	0.0°
C2	C9	C10	H9	180.0°	180.0°
C2	C9	C10	C5	0.9°	0.0°
C9	C2	C3	C4	0.4°	0.3°
C9	C2	N1	H1	6.3°	33.4°
C9	C2	C3	H3	179.5°	179.7°
C2	C9	C10	H10	179.1°	180.0°
C3	C2	C9	C10	1.2°	0.3°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.5°	0.1°
C3	C2	N1	H1	170.7°	146.2°
C3	C2	C9	H9	178.9°	179.7°
C2	C3	C4	H4	179.5°	180.0°
C9	C10	C5	H10	180.0°	180.0°
C9	C10	C5	C4	0.1°	0.2°
C9	C10	C5	S	178.2°	180.0°
C10	C5	C4	C3	0.8°	0.2°
C10	C5	C4	S	178.0°	179.8°
C10	C5	S	O1	98.8°	156.5°
C10	C5	S	O2	17.1°	23.5°
C10	C5	S	N2	139.4°	90.0°
C5	C10	C9	H9	179.1°	180.0°
C10	C5	C4	H4	179.3°	179.7°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	S	178.8°	180.0°
C4	C5	S	O1	79.3°	23.7°
C4	C5	S	O2	164.7°	156.7°
C4	C5	S	N2	42.5°	89.8°
C5	C4	C3	H3	179.5°	179.9°
C4	C5	C10	H10	179.9°	179.8°
C5	S	O1	O2	116.5°	123.0°
C5	S	O1	N2	122.9°	114.1°
C5	S	O2	N2	123.2°	114.1°
C5	S	N2	C6	176.2°	65.0°
S	C5	C10	H10	1.8°	0.0°
S	C5	C4	H4	1.2°	0.1°
C5	S	N2	H2	63.8°	115.0°
O1	S	O2	N2	120.4°	122.9°
O1	S	N2	C6	63.4°	48.5°
O1	S	N2	H2	56.6°	131.4°
O2	S	N2	C6	55.3°	178.6°
O2	S	N2	H2	175.3°	1.5°
S	N2	C6	H2	120.0°	179.9°
S	N2	C6	C7	91.1°	165.0°
S	N2	C6	H61C	28.9°	75.0°
S	N2	C6	H62C	149.7°	45.0°
N2	C6	C7	H61C	120.0°	120.0°
N2	C6	C7	H62C	119.2°	120.1°
N2	C6	C7	O	104.5°	64.9°
N2	C6	H61C	H62C	119.2°	120.0°
N2	C6	C7	H71C	135.5°	175.0°
N2	C6	C7	H72C	13.8°	55.1°
C6	C7	O	H71C	120.0°	120.0°
C6	C7	O	H72C	118.3°	119.9°
C6	C7	O	C8	138.1°	180.0°
C7	C6	N2	H2	148.9°	14.9°
C7	C6	H61C	H62C	119.2°	120.0°
C6	C7	H71C	H72C	118.4°	119.9°
O	C7	C6	H61C	15.5°	55.0°
O	C7	C6	H62C	136.3°	175.0°
O	C7	H71C	H72C	118.4°	120.0°
C7	O	C8	H81C	50.5°	59.9°
C7	O	C8	H82C	69.5°	60.0°
C7	O	C8	H83C	170.5°	180.0°
C8	O	C7	H71C	18.1°	59.9°
C8	O	C7	H72C	103.6°	60.1°
O	C8	H81C	H82C	120.0°	119.9°
O	C8	H81C	H83C	120.0°	120.0°
O	C8	H82C	H83C	120.0°	120.0°
H171	C17	H172	H173	120.0°	120.1°
H131	C13	H132	H133	120.0°	120.0°
H12	C12	C11	H11	1.2°	0.0°
H9	C9	C10	H10	0.9°	0.0°
H3	C3	C4	H4	0.4°	0.0°
H2	N2	C6	H61C	91.1°	105.0°
H2	N2	C6	H62C	29.7°	135.0°
H61C	C6	C7	H71C	104.5°	65.0°
H61C	C6	C7	H72C	133.8°	175.0°
H62C	C6	C7	H71C	16.3°	55.0°
H62C	C6	C7	H72C	105.4°	65.0°
H81C	C8	H82C	H83C	120.0°	120.1°

Definition date:	2010-07-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2XMY