MST

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.33Å	1.32Å	Aromatic
N1	C6	sing	1.33Å	1.38Å	Aromatic
C2	S7	sing	1.76Å	1.78Å
C2	N3	sing	1.33Å	1.33Å	Aromatic
S7	C8	sing	1.81Å	1.79Å
C8	H83	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.11Å
C8	H81	sing	1.09Å	1.11Å
N3	C4	doub	1.33Å	1.38Å	Aromatic
C4	N9	sing	1.38Å	1.34Å
C4	N5	sing	1.33Å	1.32Å	Aromatic
N9	C10	sing	1.46Å	1.45Å
N9	H9	sing	0.97Å	1.02Å
C10	C11	sing	1.53Å	1.54Å
C10	C12	sing	1.53Å	1.54Å
C10	C13	sing	1.53Å	1.54Å
C11	H113	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C11	H111	sing	1.09Å	1.11Å
C12	H123	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.11Å
C12	H121	sing	1.09Å	1.11Å
C13	H133	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.11Å
C13	H131	sing	1.09Å	1.11Å
N5	C6	doub	1.33Å	1.32Å	Aromatic
C6	N14	sing	1.38Å	1.36Å
N14	C15	sing	1.46Å	1.46Å
N14	H14	sing	0.97Å	1.02Å
C15	C16	sing	1.53Å	1.47Å
C15	H152	sing	1.09Å	1.12Å
C15	H151	sing	1.09Å	1.12Å
C16	H163	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C16	H161	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	111.6°	120.0°
N1	C2	S7	114.1°	120.0°
N1	C2	N3	129.9°	120.0°
N1	C6	N5	125.8°	120.0°
N1	C6	N14	116.0°	120.0°
S7	C2	N3	116.1°	120.0°
C2	S7	C8	103.4°	100.0°
C2	N3	C4	111.6°	120.0°
S7	C8	H83	103.4°	109.4°
S7	C8	H82	114.5°	109.5°
S7	C8	H81	114.5°	109.4°
H83	C8	H82	114.5°	109.5°
H83	C8	H81	114.5°	109.5°
H82	C8	H81	96.0°	109.5°
N3	C4	N9	117.1°	120.0°
N3	C4	N5	125.7°	120.0°
N9	C4	N5	116.9°	120.0°
C4	N9	C10	127.8°	120.0°
C4	N9	H9	105.8°	120.0°
C4	N5	C6	115.1°	120.0°
C10	N9	H9	105.7°	120.0°
N9	C10	C11	108.7°	109.5°
N9	C10	C12	110.2°	109.5°
N9	C10	C13	109.0°	109.5°
C11	C10	C12	108.6°	109.5°
C11	C10	C13	109.4°	109.4°
C10	C11	H113	108.7°	109.5°
C10	C11	H112	112.5°	109.5°
C10	C11	H111	112.5°	109.4°
C12	C10	C13	110.9°	109.6°
C10	C12	H123	110.2°	109.6°
C10	C12	H122	112.0°	109.4°
C10	C12	H121	112.0°	109.5°
C10	C13	H133	109.0°	109.6°
C10	C13	H132	112.4°	109.5°
C10	C13	H131	112.4°	109.4°
H113	C11	H112	112.5°	109.5°
H113	C11	H111	112.5°	109.4°
H112	C11	H111	98.0°	109.5°
H123	C12	H122	111.9°	109.5°
H123	C12	H121	112.0°	109.4°
H122	C12	H121	98.5°	109.5°
H133	C13	H132	112.3°	109.5°
H133	C13	H131	112.3°	109.5°
H132	C13	H131	98.1°	109.4°
N5	C6	N14	118.1°	120.0°
C6	N14	C15	125.8°	120.0°
C6	N14	H14	106.4°	120.0°
C15	N14	H14	106.5°	120.0°
N14	C15	C16	109.5°	109.5°
N14	C15	H152	112.1°	109.5°
N14	C15	H151	112.2°	109.4°
C16	C15	H152	112.3°	109.5°
C16	C15	H151	112.2°	109.5°
C15	C16	H163	109.5°	109.4°
C15	C16	H162	112.2°	109.5°
C15	C16	H161	112.2°	109.5°
H152	C15	H151	98.2°	109.4°
H163	C16	H162	112.2°	109.5°
H163	C16	H161	112.2°	109.5°
H162	C16	H161	98.3°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	S7	N3	179.6°	179.8°
N1	C2	S7	C8	173.9°	0.2°
N1	C2	N3	C4	2.6°	0.2°
C2	N1	C6	N5	5.1°	0.4°
C2	N1	C6	N14	178.2°	179.8°
C6	N1	C2	S7	177.0°	179.8°
C6	N1	C2	N3	2.5°	0.4°
N1	C6	N5	C4	2.2°	0.2°
N1	C6	N5	N14	176.7°	179.8°
N1	C6	N14	C15	2.1°	0.2°
N1	C6	N14	H14	123.2°	179.8°
C2	S7	C8	H83	180.0°	180.0°
C2	S7	C8	H82	54.8°	60.0°
C2	S7	C8	H81	54.7°	60.0°
S7	C2	N3	C4	177.9°	180.0°
N3	C2	S7	C8	6.5°	180.0°
C2	N3	C4	N9	179.7°	180.0°
C2	N3	C4	N5	6.2°	0.0°
S7	C8	H83	H82	125.3°	120.0°
S7	C8	H83	H81	125.3°	119.9°
S7	C8	H82	H81	120.5°	119.9°
H83	C8	H82	H81	120.3°	120.1°
N3	C4	N9	N5	174.6°	180.0°
N3	C4	N9	C10	16.5°	0.0°
N3	C4	N9	H9	108.7°	180.0°
N3	C4	N5	C6	4.1°	0.0°
C4	N9	C10	H9	125.3°	180.0°
C4	N9	C10	C11	169.7°	180.0°
C4	N9	C10	C12	50.8°	60.0°
C4	N9	C10	C13	71.1°	60.1°
N9	C4	N5	C6	178.2°	180.0°
N5	C4	N9	C10	168.9°	180.0°
N5	C4	N9	H9	65.9°	0.0°
C4	N5	C6	N14	178.8°	180.0°
N9	C10	C11	C12	119.9°	120.0°
N9	C10	C11	C13	118.9°	120.0°
N9	C10	C12	C13	120.8°	120.1°
N9	C10	C11	H113	180.0°	180.0°
N9	C10	C11	H112	54.8°	60.0°
N9	C10	C11	H111	54.8°	60.0°
N9	C10	C12	H123	180.0°	60.0°
N9	C10	C12	H122	54.8°	60.1°
N9	C10	C12	H121	54.7°	180.0°
N9	C10	C13	H133	180.0°	59.9°
N9	C10	C13	H132	54.8°	180.0°
N9	C10	C13	H131	54.8°	60.1°
H9	N9	C10	C11	65.0°	0.0°
H9	N9	C10	C12	176.1°	120.0°
H9	N9	C10	C13	54.2°	119.9°
C11	C10	C12	C13	120.2°	120.0°
C10	C11	H113	H112	125.3°	120.1°
C10	C11	H113	H111	125.2°	120.0°
C10	C11	H112	H111	118.4°	120.0°
C11	C10	C12	H123	61.0°	60.0°
C11	C10	C12	H122	173.8°	180.0°
C11	C10	C12	H121	64.3°	60.0°
C11	C10	C13	H133	61.2°	60.0°
C11	C10	C13	H132	64.0°	60.1°
C11	C10	C13	H131	173.5°	180.0°
C12	C10	C11	H113	60.1°	60.0°
C12	C10	C11	H112	65.1°	179.9°
C12	C10	C11	H111	174.7°	59.9°
C10	C12	H123	H122	125.2°	120.0°
C10	C12	H123	H121	125.3°	120.0°
C10	C12	H122	H121	117.9°	119.9°
C12	C10	C13	H133	58.5°	180.0°
C12	C10	C13	H132	176.2°	59.9°
C12	C10	C13	H131	66.7°	60.0°
C13	C10	C11	H113	61.0°	60.0°
C13	C10	C11	H112	173.7°	60.0°
C13	C10	C11	H111	64.2°	180.0°
C13	C10	C12	H123	59.2°	180.0°
C13	C10	C12	H122	66.0°	60.0°
C13	C10	C12	H121	175.5°	60.0°
C10	C13	H133	H132	125.3°	120.1°
C10	C13	H133	H131	125.3°	120.0°
C10	C13	H132	H131	118.3°	119.9°
H113	C11	H112	H111	118.4°	119.9°
H123	C12	H122	H121	117.9°	120.0°
H133	C13	H132	H131	118.2°	119.9°
N5	C6	N14	C15	179.0°	180.0°
N5	C6	N14	H14	53.8°	0.0°
C6	N14	C15	H14	125.2°	180.0°
C6	N14	C15	C16	171.4°	180.0°
C6	N14	C15	H152	46.1°	59.9°
C6	N14	C15	H151	63.3°	60.0°
N14	C15	C16	H152	125.2°	120.0°
N14	C15	C16	H151	125.3°	120.0°
N14	C15	H152	H151	118.0°	119.9°
N14	C15	C16	H163	180.0°	180.0°
N14	C15	C16	H162	54.7°	60.0°
N14	C15	C16	H161	54.7°	60.0°
H14	N14	C15	C16	46.2°	0.0°
H14	N14	C15	H152	79.1°	120.1°
H14	N14	C15	H151	171.5°	120.0°
C16	C15	H152	H151	118.2°	120.0°
C15	C16	H163	H162	125.2°	120.0°
C15	C16	H163	H161	125.2°	120.1°
C15	C16	H162	H161	118.1°	120.1°
H152	C15	C16	H163	54.8°	60.0°
H152	C15	C16	H162	180.0°	60.0°
H152	C15	C16	H161	70.5°	180.0°
H151	C15	C16	H163	54.7°	60.0°
H151	C15	C16	H162	70.5°	180.0°
H151	C15	C16	H161	180.0°	60.0°
H163	C16	H162	H161	118.2°	120.0°

Definition date:	2000-01-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1DXR