A9N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	S	doub	1.42Å	1.43Å
S	O2	doub	1.42Å	1.43Å
S	N2	sing	1.66Å	1.61Å
S	C11	sing	1.76Å	1.77Å
N2	C13	sing	1.46Å	1.46Å
C13	C15	sing	1.51Å	1.49Å
C13	C14	sing	1.51Å	1.48Å
C15	C14	doub	1.31Å	1.30Å
C11	C9	sing	1.38Å	1.40Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.51Å	1.49Å
C9	C8	doub	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C7	C6	doub	1.39Å	1.38Å	Aromatic
C12	C6	sing	1.39Å	1.38Å	Aromatic
C6	C5	sing	1.48Å	1.48Å
C5	C2	sing	1.42Å	1.41Å	Aromatic
C5	C3	doub	1.37Å	1.37Å	Aromatic
C2	C1	sing	1.51Å	1.34Å
C2	N1	doub	1.30Å	1.34Å	Aromatic
C3	C4	sing	1.51Å	1.47Å
C3	O1	sing	1.34Å	1.36Å	Aromatic
O1	N1	sing	1.21Å	1.39Å	Aromatic
N2	H2	sing	0.97Å	1.00Å
C13	H13	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C10	H103	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
C4	H43C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	S	O2	119.6°	123.2°
O3	S	N2	106.6°	106.4°
O3	S	C11	106.3°	106.4°
O2	S	N2	107.8°	106.4°
O2	S	C11	107.2°	106.4°
N2	S	C11	108.8°	107.2°
S	N2	C13	121.4°	120.0°
S	N2	H2	106.4°	120.0°
S	C11	C9	120.2°	119.9°
S	C11	C12	118.3°	120.0°
N2	C13	C15	120.9°	118.4°
N2	C13	C14	121.5°	118.4°
C13	N2	H2	106.4°	120.0°
N2	C13	H13	116.1°	116.0°
C15	C13	C14	52.0°	51.6°
C13	C15	C14	63.9°	64.2°
C15	C13	H13	115.6°	118.4°
C13	C15	H15	148.0°	147.9°
C13	C14	C15	64.1°	64.2°
C14	C13	H13	115.6°	118.6°
C13	C14	H14	147.9°	147.9°
C14	C15	H15	148.0°	147.9°
C15	C14	H14	148.0°	147.9°
C9	C11	C12	121.4°	120.1°
C11	C9	C10	124.2°	119.9°
C11	C9	C8	116.6°	120.3°
C11	C12	C6	120.3°	119.9°
C11	C12	H12	119.9°	120.0°
C10	C9	C8	119.2°	119.9°
C9	C10	H101	109.5°	109.5°
C9	C10	H102	109.4°	109.5°
C9	C10	H103	109.5°	109.4°
C9	C8	C7	122.4°	120.1°
C9	C8	H8	118.8°	120.0°
C8	C7	C6	120.0°	119.9°
C7	C8	H8	118.8°	119.9°
C8	C7	H7	120.0°	120.0°
C7	C6	C12	119.2°	119.8°
C7	C6	C5	121.5°	120.1°
C6	C7	H7	120.0°	120.1°
C12	C6	C5	119.3°	120.1°
C6	C12	H12	119.8°	120.1°
C6	C5	C2	127.3°	128.2°
C6	C5	C3	125.5°	128.1°
C2	C5	C3	107.0°	103.7°
C5	C2	C1	129.5°	126.9°
C5	C2	N1	107.4°	106.3°
C5	C3	C4	133.9°	126.9°
C5	C3	O1	109.0°	106.2°
C1	C2	N1	123.1°	126.8°
C2	C1	H11C	109.5°	109.4°
C2	C1	H12C	109.5°	109.5°
C2	C1	H13C	109.5°	109.4°
C2	N1	O1	109.4°	111.9°
C4	C3	O1	117.1°	126.9°
C3	C4	H41C	109.5°	109.5°
C3	C4	H42C	109.5°	109.5°
C3	C4	H43C	109.5°	109.5°
C3	O1	N1	107.2°	111.9°
H101	C10	H102	109.5°	109.5°
H101	C10	H103	109.5°	109.4°
H102	C10	H103	109.5°	109.5°
H11C	C1	H12C	109.4°	109.5°
H11C	C1	H13C	109.5°	109.5°
H12C	C1	H13C	109.5°	109.5°
H41C	C4	H42C	109.5°	109.5°
H41C	C4	H43C	109.5°	109.4°
H42C	C4	H43C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	S	O2	N2	121.9°	123.0°
O3	S	O2	C11	121.0°	122.9°
O3	S	N2	C11	114.3°	113.5°
O3	S	N2	C13	49.9°	176.7°
O3	S	C11	C9	171.6°	48.4°
O3	S	C11	C12	8.4°	131.3°
O3	S	N2	H2	71.7°	3.3°
O2	S	N2	C11	116.0°	113.5°
O2	S	N2	C13	179.6°	50.3°
O2	S	C11	C9	59.3°	178.6°
O2	S	C11	C12	120.7°	1.6°
O2	S	N2	H2	57.9°	129.7°
S	N2	C13	H2	121.7°	180.0°
S	N2	C13	C15	98.6°	145.3°
S	N2	C13	C14	160.2°	155.4°
N2	S	C11	C9	57.1°	65.1°
N2	S	C11	C12	122.9°	115.1°
S	N2	C13	H13	50.0°	4.9°
C11	S	N2	C13	64.4°	63.2°
S	C11	C9	C12	180.0°	179.8°
S	C11	C9	C10	0.1°	0.0°
S	C11	C9	C8	179.9°	180.0°
S	C11	C12	C6	179.9°	179.7°
C11	S	N2	H2	173.9°	116.8°
S	C11	C12	H12	0.1°	0.0°
N2	C13	C15	C14	107.8°	105.1°
N2	C13	C15	H13	148.7°	149.4°
N2	C13	C14	H13	149.9°	149.8°
N2	C13	C15	H15	72.2°	74.9°
N2	C13	C14	H14	73.5°	74.8°
C15	C13	C14	H13	103.5°	105.0°
C13	C15	C14	H15	180.0°	180.0°
C15	C13	N2	H2	23.1°	34.7°
C15	C13	C14	H14	180.0°	180.0°
C14	C13	N2	H2	38.5°	24.6°
C11	C9	C10	C8	179.9°	179.9°
C11	C9	C8	C7	0.2°	0.1°
C9	C11	C12	C6	0.1°	0.5°
C9	C11	C12	H12	179.9°	179.7°
C11	C9	C10	H101	89.9°	84.3°
C11	C9	C10	H102	150.0°	155.7°
C11	C9	C10	H103	30.1°	35.6°
C11	C9	C8	H8	179.7°	180.0°
C12	C11	C9	C10	179.9°	179.7°
C12	C11	C9	C8	0.1°	0.2°
C11	C12	C6	C7	0.1°	0.5°
C11	C12	C6	H12	180.0°	179.8°
C11	C12	C6	C5	179.4°	179.7°
C10	C9	C8	C7	179.9°	180.0°
C9	C10	H101	H102	120.0°	120.0°
C9	C10	H101	H103	120.0°	119.9°
C9	C10	H102	H103	120.0°	120.0°
C10	C9	C8	H8	0.1°	0.1°
C9	C8	C7	H8	180.0°	179.9°
C9	C8	C7	C6	0.2°	0.1°
C8	C9	C10	H101	89.9°	95.6°
C8	C9	C10	H102	30.1°	24.4°
C8	C9	C10	H103	150.0°	144.4°
C9	C8	C7	H7	179.7°	179.9°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C12	0.1°	0.2°
C8	C7	C6	C5	179.5°	180.0°
C7	C6	C12	C5	179.5°	179.7°
C7	C6	C5	C2	55.8°	65.0°
C7	C6	C5	C3	128.0°	115.3°
C7	C6	C12	H12	180.0°	179.7°
C6	C7	C8	H8	179.7°	180.0°
C12	C6	C5	C2	123.7°	114.7°
C12	C6	C5	C3	52.6°	64.9°
C12	C6	C7	H7	179.9°	179.8°
C6	C5	C2	C3	176.8°	179.7°
C6	C5	C2	C1	3.2°	0.0°
C6	C5	C2	N1	177.0°	180.0°
C6	C5	C3	C4	3.1°	0.0°
C6	C5	C3	O1	177.3°	180.0°
C5	C6	C12	H12	0.6°	0.0°
C5	C6	C7	H7	0.5°	0.0°
C5	C2	C1	N1	179.8°	180.0°
C2	C5	C3	C4	180.0°	179.8°
C2	C5	C3	O1	0.4°	0.2°
C5	C2	N1	O1	0.2°	0.2°
C5	C2	C1	H11C	179.8°	90.0°
C5	C2	C1	H12C	60.2°	150.0°
C5	C2	C1	H13C	59.8°	30.0°
C3	C5	C2	C1	180.0°	179.8°
C3	C5	C2	N1	0.1°	0.3°
C5	C3	C4	O1	179.6°	180.0°
C5	C3	O1	N1	0.5°	0.1°
C5	C3	C4	H41C	179.5°	90.0°
C5	C3	C4	H42C	59.5°	150.0°
C5	C3	C4	H43C	60.4°	30.0°
C1	C2	N1	O1	179.7°	179.8°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.0°	119.9°
C2	C1	H12C	H13C	120.0°	120.0°
C2	N1	O1	C3	0.5°	0.0°
N1	C2	C1	H11C	0.0°	90.0°
N1	C2	C1	H12C	120.0°	30.0°
N1	C2	C1	H13C	120.0°	150.0°
C4	C3	O1	N1	179.8°	179.9°
C3	C4	H41C	H42C	120.0°	120.0°
C3	C4	H41C	H43C	120.0°	120.0°
C3	C4	H42C	H43C	120.0°	120.0°
O1	C3	C4	H41C	0.0°	90.0°
O1	C3	C4	H42C	120.0°	30.0°
O1	C3	C4	H43C	120.0°	150.1°
H2	N2	C13	H13	171.7°	175.1°
H13	C13	C15	H15	76.5°	74.5°
H13	C13	C14	H14	76.5°	75.0°
H15	C15	C14	H14	0.0°	0.0°
H101	C10	H102	H103	120.0°	120.0°
H8	C8	C7	H7	0.3°	0.0°
H11C	C1	H12C	H13C	120.0°	120.1°
H41C	C4	H42C	H43C	120.0°	120.0°

Definition date:	2011-11-26
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4A9N