RCS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	N2	sing	1.66Å	1.66Å
S1	O5	doub	1.45Å	1.45Å
S1	O6	doub	1.39Å	1.39Å
S1	C14	sing	1.76Å	1.76Å
C1	C2	sing	1.45Å	1.45Å
C1	C4	doub	1.44Å	1.44Å
O1	C6	trip	1.22Å	1.22Å
RE1	C1	sing	2.31Å	2.31Å
RE1	C6	sing	1.92Å	1.92Å
RE1	C7	sing	1.87Å	1.87Å
C2	C3	sing	1.44Å	1.44Å
C2	C9	sing	1.45Å	1.45Å
C2	RE1	sing	2.27Å	2.27Å
O2	C7	trip	1.20Å	1.20Å
C3	C5	doub	1.44Å	1.44Å
C3	RE1	sing	2.28Å	2.28Å
O3	C8	trip	1.14Å	1.14Å
C4	C5	sing	1.43Å	1.43Å
C4	RE1	sing	2.33Å	2.33Å
C5	RE1	sing	2.30Å	2.30Å
C8	RE1	sing	1.94Å	1.94Å
C9	N1	sing	1.34Å	1.34Å
C9	O4	doub	1.25Å	1.25Å
N1	C10	sing	1.43Å	1.43Å
N1	H1	sing	1.00Å	1.00Å
C10	C11	sing	1.52Å	1.52Å
C10	H2	sing	1.10Å	1.10Å
C10	H3	sing	1.10Å	1.10Å
C11	C12	doub	1.36Å	1.36Å
C11	C16	sing	1.39Å	1.39Å
N2	H4	sing	1.00Å	1.00Å
N2	H5	sing	1.00Å	1.00Å
C12	C13	sing	1.38Å	1.38Å	Aromatic
C12	H6	sing	1.08Å	1.08Å	Aromatic
C13	C14	doub	1.40Å	1.40Å
C13	H7	sing	1.08Å	1.08Å
C14	C15	sing	1.38Å	1.38Å	Aromatic
C15	C16	doub	1.39Å	1.39Å
C15	H8	sing	1.08Å	1.08Å	Aromatic
C16	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.10Å	1.10Å	Aromatic
C5	H11	sing	1.10Å	1.10Å	Aromatic
C4	H12	sing	1.10Å	1.10Å
C1	H13	sing	1.10Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	S1	O5	104.8°	104.8°
N2	S1	O6	108.9°	108.9°
N2	S1	C14	105.9°	105.9°
S1	N2	H4	109.5°	109.5°
S1	N2	H5	109.4°	109.4°
O5	S1	O6	123.9°	123.9°
O5	S1	C14	104.7°	104.7°
O6	S1	C14	107.4°	107.4°
S1	C14	C13	117.2°	117.2°
S1	C14	C15	119.0°	119.0°
C2	C1	C4	107.6°	107.6°
C2	C1	RE1	70.2°	70.2°
C1	C2	C3	109.2°	109.2°
C1	C2	C9	124.5°	124.5°
C1	C2	RE1	73.0°	73.0°
C2	C1	H13	122.7°	122.7°
C4	C1	RE1	72.5°	72.5°
C1	C4	C5	107.0°	107.0°
C1	C4	RE1	71.3°	71.3°
C1	C4	H12	122.3°	122.3°
C4	C1	H13	121.4°	121.4°
O1	C6	RE1	153.8°	153.8°
C1	RE1	C6	111.8°	111.8°
C1	RE1	C7	158.4°	158.4°
C1	RE1	C2	36.8°	36.8°
C1	RE1	C3	61.6°	61.6°
C1	RE1	C4	36.2°	36.2°
C1	RE1	C5	60.1°	60.1°
C1	RE1	C8	101.7°	101.7°
RE1	C1	H13	148.8°	148.8°
C6	RE1	C7	85.6°	85.6°
C6	RE1	C2	148.4°	148.4°
C6	RE1	C3	141.3°	141.3°
C6	RE1	C4	90.6°	90.6°
C6	RE1	C5	105.2°	105.2°
C6	RE1	C8	83.5°	83.5°
C7	RE1	C2	124.0°	124.0°
RE1	C7	O2	159.7°	159.7°
C7	RE1	C3	96.8°	96.8°
C7	RE1	C4	136.7°	136.7°
C7	RE1	C5	104.2°	104.2°
C7	RE1	C8	92.6°	92.6°
C3	C2	C9	125.2°	125.2°
C3	C2	RE1	71.9°	71.9°
C2	C3	C5	105.8°	105.8°
C2	C3	RE1	71.2°	71.2°
C2	C3	H10	123.0°	123.0°
C9	C2	RE1	130.9°	130.9°
C2	C9	N1	115.8°	115.8°
C2	C9	O4	119.8°	119.8°
C2	RE1	C3	36.8°	36.8°
C2	RE1	C4	60.9°	60.9°
C2	RE1	C5	60.3°	60.3°
C2	RE1	C8	103.9°	103.9°
C5	C3	RE1	72.3°	72.3°
C3	C5	C4	110.5°	110.5°
C3	C5	RE1	71.1°	71.1°
C5	C3	H10	122.4°	122.4°
C3	C5	H11	121.2°	121.2°
C3	RE1	C4	61.5°	61.5°
C3	RE1	C5	36.6°	36.6°
C3	RE1	C8	134.6°	134.6°
RE1	C3	H10	147.6°	147.6°
O3	C8	RE1	158.4°	158.4°
C5	C4	RE1	70.9°	70.9°
C4	C5	RE1	73.1°	73.1°
C4	C5	H11	120.1°	120.1°
C5	C4	H12	122.5°	122.5°
C4	RE1	C5	36.0°	36.0°
C4	RE1	C8	129.9°	129.9°
RE1	C4	H12	148.8°	148.8°
C5	RE1	C8	161.5°	161.5°
RE1	C5	H11	149.3°	149.3°
N1	C9	O4	124.4°	124.4°
C9	N1	C10	119.0°	119.0°
C9	N1	H1	120.5°	120.5°
C10	N1	H1	120.5°	120.5°
N1	C10	C11	116.6°	116.6°
N1	C10	H2	107.2°	107.2°
N1	C10	H3	107.1°	107.1°
C11	C10	H2	107.2°	107.2°
C11	C10	H3	107.2°	107.2°
C10	C11	C12	120.3°	120.3°
C10	C11	C16	117.6°	117.6°
H2	C10	H3	111.7°	111.7°
C12	C11	C16	122.0°	122.0°
C11	C12	C13	122.7°	122.7°
C11	C12	H6	118.7°	118.7°
C11	C16	C15	116.5°	116.5°
C11	C16	H9	121.8°	121.7°
H4	N2	H5	109.5°	109.5°
C13	C12	H6	118.7°	118.7°
C12	C13	C14	114.7°	114.7°
C12	C13	H7	122.7°	122.6°
C14	C13	H7	122.7°	122.7°
C13	C14	C15	123.7°	123.7°
C14	C15	C16	119.4°	119.4°
C14	C15	H8	120.3°	120.3°
C16	C15	H8	120.3°	120.3°
C15	C16	H9	121.8°	121.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	S1	O5	O6	125.5°	125.5°
N2	S1	O5	C14	111.2°	111.2°
N2	S1	O6	C14	114.2°	114.2°
S1	N2	H4	H5	120.0°	120.0°
N2	S1	C14	C13	96.3°	96.3°
N2	S1	C14	C15	87.9°	87.9°
O5	S1	O6	C14	122.0°	122.0°
O5	S1	N2	H4	180.0°	180.0°
O5	S1	N2	H5	60.0°	60.0°
O5	S1	C14	C13	153.3°	153.3°
O5	S1	C14	C15	22.5°	22.5°
O6	S1	N2	H4	45.5°	45.5°
O6	S1	N2	H5	74.5°	74.5°
O6	S1	C14	C13	19.9°	19.9°
O6	S1	C14	C15	155.9°	155.9°
C14	S1	N2	H4	69.6°	69.6°
C14	S1	N2	H5	170.4°	170.4°
S1	C14	C13	C12	179.4°	179.4°
S1	C14	C13	C15	175.6°	175.6°
S1	C14	C13	H7	0.5°	0.6°
S1	C14	C15	C16	173.7°	173.7°
S1	C14	C15	H8	6.3°	6.3°
C2	C1	C4	RE1	61.8°	61.8°
C2	C1	C4	H13	149.1°	149.1°
C2	C1	RE1	H13	121.0°	121.0°
C2	C1	RE1	C6	174.8°	174.8°
C2	C1	RE1	C7	32.7°	32.7°
C1	C2	C3	C9	168.3°	168.3°
C1	C2	C3	RE1	63.9°	63.9°
C1	C2	C9	RE1	97.2°	97.2°
C1	C2	C3	C5	0.6°	0.6°
C2	C1	C4	C5	0.5°	0.5°
C1	C2	RE1	C5	78.7°	78.7°
C1	C2	RE1	C8	91.1°	91.1°
C1	C2	C9	N1	38.6°	38.6°
C1	C2	C9	O4	141.0°	141.0°
C1	C2	C3	H10	148.6°	148.6°
C2	C1	C4	H12	149.5°	149.5°
C4	C1	RE1	H13	122.3°	122.3°
C4	C1	RE1	C6	58.1°	58.1°
C4	C1	RE1	C7	84.0°	84.0°
C4	C1	C2	C3	0.1°	0.1°
C4	C1	C2	C9	168.3°	168.3°
C1	C4	C5	C3	1.0°	1.0°
C1	C4	RE1	C3	80.0°	80.0°
C1	C4	C5	RE1	62.6°	62.6°
C1	C4	C5	H12	148.9°	148.9°
C1	C4	RE1	H12	122.0°	122.0°
C1	C4	RE1	C8	46.0°	46.0°
C1	C4	C5	H11	147.9°	147.9°
O1	C6	RE1	C1	24.9°	24.9°
O1	C6	RE1	C7	141.9°	141.9°
O1	C6	RE1	C2	19.0°	19.0°
O1	C6	RE1	C3	46.5°	46.5°
O1	C6	RE1	C4	5.2°	5.2°
O1	C6	RE1	C5	38.4°	38.4°
O1	C6	RE1	C8	125.0°	125.0°
C1	RE1	C6	C7	166.9°	166.9°
C1	RE1	C6	C3	71.4°	71.4°
C1	RE1	C6	C5	63.4°	63.4°
C1	RE1	C6	C8	100.0°	100.0°
C1	RE1	C7	C3	3.9°	3.9°
C1	RE1	C7	C5	40.5°	40.5°
C1	RE1	C7	C8	131.6°	131.6°
C1	RE1	C7	O2	107.7°	107.7°
C1	RE1	C3	C5	77.0°	77.0°
C1	RE1	C3	C8	77.9°	77.9°
C1	RE1	C8	O3	173.7°	173.7°
C1	RE1	C5	C8	9.6°	9.6°
C1	RE1	C3	H10	159.8°	159.8°
C1	RE1	C5	H11	158.6°	158.6°
C6	RE1	C7	C2	168.1°	168.1°
C6	RE1	C7	C3	141.2°	141.2°
C6	RE1	C7	C4	86.2°	86.2°
C6	RE1	C7	C5	104.6°	104.6°
C6	RE1	C7	C8	83.3°	83.3°
C6	RE1	C2	C3	108.3°	108.3°
C6	RE1	C2	C9	130.4°	130.4°
C6	RE1	C2	C4	28.0°	28.0°
C6	RE1	C2	C5	69.5°	69.5°
C6	RE1	C2	C8	100.3°	100.3°
C6	RE1	C7	O2	37.5°	37.5°
C6	RE1	C3	C5	13.1°	13.1°
C6	RE1	C3	C4	48.7°	48.7°
C6	RE1	C3	C8	168.0°	168.0°
C6	RE1	C8	O3	62.7°	62.7°
C6	RE1	C4	C5	115.7°	115.7°
C6	RE1	C4	C8	82.0°	82.0°
C6	RE1	C5	C8	116.4°	116.4°
C6	RE1	C3	H10	110.1°	110.1°
C6	RE1	C5	H11	51.8°	51.8°
C6	RE1	C4	H12	6.0°	6.0°
C6	RE1	C1	H13	64.2°	64.2°
C7	RE1	C2	C3	48.6°	48.6°
C7	RE1	C2	C9	72.7°	72.7°
C7	RE1	C2	C4	128.9°	128.9°
C7	RE1	C2	C5	87.4°	87.4°
C7	RE1	C2	C8	102.8°	102.8°
C7	RE1	C3	C5	104.6°	104.6°
C7	RE1	C3	C4	140.2°	140.2°
C7	RE1	C3	C8	100.4°	100.4°
C7	RE1	C8	O3	22.7°	22.7°
C7	RE1	C4	C5	31.4°	31.4°
C7	RE1	C4	C8	166.3°	166.3°
C7	RE1	C5	C8	154.3°	154.3°
C7	RE1	C3	H10	18.6°	18.6°
C7	RE1	C5	H11	37.5°	37.5°
C7	RE1	C4	H12	90.3°	90.3°
C7	RE1	C1	H13	153.7°	153.7°
C3	C2	C9	RE1	96.3°	96.3°
C2	C3	C5	RE1	63.8°	63.8°
C2	C3	C5	H10	148.3°	148.3°
C2	C3	RE1	H10	122.6°	122.6°
C2	C3	C5	C4	1.0°	1.0°
C2	C3	RE1	C4	78.6°	78.6°
C2	C3	RE1	C8	40.7°	40.7°
C3	C2	C9	N1	154.8°	154.8°
C3	C2	C9	O4	25.6°	25.6°
C2	C3	C5	H11	147.4°	147.4°
C3	C2	C1	H13	148.6°	148.6°
C9	C2	C3	C5	167.6°	167.6°
C9	C2	RE1	C4	158.4°	158.4°
C9	C2	RE1	C5	160.1°	160.1°
C9	C2	RE1	C8	30.1°	30.1°
C2	C9	N1	O4	179.6°	179.6°
C2	C9	N1	C10	176.7°	176.7°
C2	C9	N1	H1	3.3°	3.3°
C9	C2	C3	H10	19.6°	19.6°
C9	C2	C1	H13	19.7°	19.7°
C2	RE1	C7	O2	130.7°	130.7°
C2	RE1	C8	O3	148.6°	148.6°
C2	RE1	C5	C4	80.4°	80.4°
C2	RE1	C4	C8	83.8°	83.8°
C2	RE1	C5	C8	33.1°	33.1°
RE1	C2	C9	N1	58.6°	58.6°
RE1	C2	C9	O4	121.8°	121.8°
C2	RE1	C5	H11	158.7°	158.7°
C2	RE1	C4	H12	159.7°	159.7°
O2	C7	RE1	C3	103.7°	103.7°
O2	C7	RE1	C4	48.8°	48.8°
O2	C7	RE1	C5	67.2°	67.2°
O2	C7	RE1	C8	120.7°	120.7°
C5	C3	RE1	H10	123.2°	123.2°
C3	C5	C4	RE1	61.6°	61.6°
C3	C5	C4	H11	148.8°	148.8°
C3	C5	RE1	H11	119.7°	119.7°
C3	C5	RE1	C8	72.1°	72.1°
C3	C5	C4	H12	149.9°	149.9°
C3	RE1	C8	O3	124.9°	124.9°
C3	RE1	C4	C8	126.0°	126.0°
C3	RE1	C4	H12	158.0°	158.0°
C3	RE1	C1	H13	158.2°	158.2°
O3	C8	RE1	C4	147.9°	147.9°
O3	C8	RE1	C5	177.8°	177.8°
C5	C4	RE1	H12	121.7°	121.7°
C4	C5	RE1	H11	120.9°	120.9°
C4	C5	RE1	C8	47.3°	47.3°
C4	C5	C3	H10	149.2°	149.2°
C5	C4	C1	H13	148.5°	148.5°
C4	RE1	C3	H10	158.8°	158.8°
C5	RE1	C1	H13	159.7°	159.7°
C8	RE1	C3	H10	81.9°	81.9°
C8	RE1	C5	H11	168.2°	168.2°
C8	RE1	C4	H12	76.0°	76.0°
C8	RE1	C1	H13	23.4°	23.4°
C9	N1	C10	H1	180.0°	180.0°
C9	N1	C10	C11	109.7°	109.7°
C9	N1	C10	H2	10.3°	10.3°
C9	N1	C10	H3	130.3°	130.3°
O4	C9	N1	C10	2.9°	2.9°
O4	C9	N1	H1	177.1°	177.1°
N1	C10	C11	H2	120.0°	120.0°
N1	C10	C11	H3	120.0°	120.0°
N1	C10	H2	H3	117.1°	117.1°
N1	C10	C11	C12	119.1°	119.1°
N1	C10	C11	C16	64.5°	64.5°
H1	N1	C10	C11	70.3°	70.3°
H1	N1	C10	H2	169.7°	169.7°
H1	N1	C10	H3	49.7°	49.7°
C11	C10	H2	H3	117.1°	117.1°
C10	C11	C12	C16	176.3°	176.3°
C10	C11	C12	C13	178.5°	178.5°
C10	C11	C12	H6	1.5°	1.5°
C10	C11	C16	C15	176.0°	176.0°
C10	C11	C16	H9	4.0°	3.9°
H2	C10	C11	C12	120.9°	120.9°
H2	C10	C11	C16	55.5°	55.5°
H3	C10	C11	C12	0.9°	0.9°
H3	C10	C11	C16	175.5°	175.5°
C11	C12	C13	H6	180.0°	180.0°
C11	C12	C13	C14	0.6°	0.6°
C11	C12	C13	H7	179.4°	179.4°
C12	C11	C16	C15	7.6°	7.6°
C12	C11	C16	H9	172.4°	172.4°
C16	C11	C12	C13	2.2°	2.2°
C16	C11	C12	H6	177.8°	177.8°
C11	C16	C15	C14	11.5°	11.5°
C11	C16	C15	H9	180.0°	180.0°
C11	C16	C15	H8	168.5°	168.5°
C12	C13	C14	H7	180.0°	180.0°
C12	C13	C14	C15	5.0°	5.0°
H6	C12	C13	C14	179.4°	179.4°
H6	C12	C13	H7	0.6°	0.6°
C13	C14	C15	C16	10.8°	10.8°
C13	C14	C15	H8	169.2°	169.2°
H7	C13	C14	C15	175.0°	175.0°
C14	C15	C16	H8	180.0°	180.0°
C14	C15	C16	H9	168.4°	168.5°
H8	C15	C16	H9	11.6°	11.5°
H10	C3	C5	H11	0.9°	0.9°
H11	C5	C4	H12	1.1°	1.1°
H12	C4	C1	H13	0.5°	0.5°

Definition date:	2011-04-26
Last modified:	2012-02-24
Release status:	REL
Processing site:	RCSB
Derived from:	3RJ7