LS2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.34Å	1.37Å
N1	C8	sing	1.39Å	1.37Å
N1	H1N	sing	0.97Å	1.02Å
C2	C3	sing	1.47Å	1.49Å
C2	O11	doub	1.22Å	1.23Å
C3	C9	sing	1.48Å	1.44Å
C3	N12	doub	1.32Å	1.45Å
C4	C5	doub	1.41Å	1.51Å	Aromatic
C4	C9	sing	1.38Å	1.46Å	Aromatic
C4	S13	sing	1.77Å	1.70Å	Aromatic
C5	C6	sing	1.41Å	1.47Å	Aromatic
C5	N15	sing	1.35Å	1.40Å	Aromatic
C6	C7	doub	1.36Å	1.49Å	Aromatic
C6	H61	sing	1.08Å	1.10Å
C7	C8	sing	1.40Å	1.48Å	Aromatic
C7	H71	sing	1.08Å	1.10Å
C8	C9	doub	1.40Å	1.46Å	Aromatic
N12	N19	sing	1.29Å	1.25Å
S13	C14	sing	1.74Å	1.71Å	Aromatic
C14	N15	doub	1.30Å	1.36Å	Aromatic
C14	H141	sing	1.08Å	1.10Å
N19	C21	sing	1.39Å	1.36Å
N19	H19N	sing	0.97Å	1.02Å
C21	C22	doub	1.39Å	1.48Å	Aromatic
C21	C26	sing	1.39Å	1.50Å	Aromatic
C22	C23	sing	1.38Å	1.48Å	Aromatic
C22	H221	sing	1.08Å	1.10Å
C23	C24	doub	1.38Å	1.49Å	Aromatic
C23	H231	sing	1.08Å	1.10Å
C24	C25	sing	1.38Å	1.48Å	Aromatic
C24	C29	sing	1.51Å	1.50Å
C25	C26	doub	1.38Å	1.46Å	Aromatic
C25	H251	sing	1.08Å	1.10Å
C26	H261	sing	1.08Å	1.10Å
C29	S34	sing	1.81Å	1.80Å
C29	H291	sing	1.09Å	1.12Å
C29	H292	sing	1.09Å	1.11Å
S34	O35	doub	1.42Å	1.44Å
S34	O36	doub	1.42Å	1.44Å
S34	N37	sing	1.66Å	1.65Å
N37	C39	sing	1.46Å	1.45Å
N37	H37N	sing	0.97Å	1.02Å
C39	H391	sing	1.09Å	1.11Å
C39	H392	sing	1.09Å	1.11Å
C39	H393	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8	109.7°	111.5°
C2	N1	H1N	125.1°	124.3°
N1	C2	C3	109.2°	107.8°
N1	C2	O11	129.2°	126.1°
C8	N1	H1N	125.2°	124.3°
N1	C8	C7	130.4°	132.0°
N1	C8	C9	109.6°	109.3°
C3	C2	O11	121.6°	126.1°
C2	C3	C9	104.7°	105.2°
C2	C3	N12	125.9°	127.4°
C9	C3	N12	129.4°	127.4°
C3	C9	C4	131.2°	134.2°
C3	C9	C8	106.7°	106.2°
C3	N12	N19	124.7°	120.0°
C5	C4	C9	118.2°	122.3°
C5	C4	S13	110.8°	102.1°
C4	C5	C6	120.2°	116.5°
C4	C5	N15	108.5°	114.4°
C9	C4	S13	131.0°	135.6°
C4	C9	C8	122.1°	119.5°
C4	S13	C14	92.3°	97.6°
C6	C5	N15	131.3°	129.1°
C5	C6	C7	120.1°	121.3°
C5	C6	H61	119.0°	119.4°
C5	N15	C14	114.8°	122.6°
C7	C6	H61	120.9°	119.4°
C6	C7	C8	119.4°	121.8°
C6	C7	H71	120.7°	119.1°
C8	C7	H71	120.0°	119.1°
C7	C8	C9	120.0°	118.7°
N12	N19	C21	125.1°	120.0°
N12	N19	H19N	106.7°	120.0°
S13	C14	N15	113.5°	103.3°
S13	C14	H141	133.1°	128.4°
N15	C14	H141	113.4°	128.3°
C21	N19	H19N	106.7°	120.0°
N19	C21	C22	117.4°	120.0°
N19	C21	C26	123.0°	120.1°
C22	C21	C26	119.6°	119.8°
C21	C22	C23	119.7°	119.9°
C21	C22	H221	120.3°	120.1°
C21	C26	C25	120.0°	119.9°
C21	C26	H261	121.6°	120.0°
C23	C22	H221	120.0°	120.0°
C22	C23	C24	119.9°	120.1°
C22	C23	H231	119.8°	120.0°
C24	C23	H231	120.3°	119.9°
C23	C24	C25	120.3°	120.1°
C23	C24	C29	121.2°	119.9°
C25	C24	C29	118.3°	120.0°
C24	C25	C26	119.9°	120.1°
C24	C25	H251	120.8°	120.0°
C24	C29	S34	116.6°	109.5°
C24	C29	H291	109.6°	109.5°
C24	C29	H292	109.6°	109.5°
C26	C25	H251	119.3°	119.9°
C25	C26	H261	118.4°	120.0°
S34	C29	H291	109.6°	109.5°
S34	C29	H292	109.7°	109.5°
C29	S34	O35	109.1°	111.6°
C29	S34	O36	109.4°	111.6°
C29	S34	N37	109.0°	103.2°
H291	C29	H292	100.5°	109.5°
O35	S34	O36	118.5°	122.1°
O35	S34	N37	106.4°	102.8°
O36	S34	N37	104.1°	102.8°
S34	N37	C39	122.7°	120.0°
S34	N37	H37N	107.5°	120.0°
C39	N37	H37N	107.5°	120.0°
N37	C39	H391	107.5°	109.5°
N37	C39	H392	122.7°	109.4°
N37	C39	H393	107.5°	109.5°
H391	C39	H392	107.5°	109.4°
H391	C39	H393	102.2°	109.5°
H392	C39	H393	107.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C8	H1N	180.0°	180.0°
N1	C2	C3	O11	179.6°	179.9°
N1	C2	C3	C9	1.2°	0.3°
N1	C2	C3	N12	179.7°	179.9°
C2	N1	C8	C7	177.7°	180.0°
C2	N1	C8	C9	2.9°	0.3°
C8	N1	C2	C3	2.6°	0.0°
C8	N1	C2	O11	177.8°	180.0°
N1	C8	C9	C3	2.1°	0.4°
N1	C8	C9	C4	179.0°	179.6°
N1	C8	C7	C6	178.9°	180.0°
N1	C8	C7	C9	179.3°	179.7°
N1	C8	C7	H71	1.1°	0.0°
H1N	N1	C2	C3	177.4°	180.0°
H1N	N1	C2	O11	2.2°	0.1°
H1N	N1	C8	C7	2.3°	0.0°
H1N	N1	C8	C9	177.1°	179.7°
C2	C3	C9	N12	179.1°	179.8°
C2	C3	C9	C4	179.3°	179.4°
C2	C3	C9	C8	0.5°	0.4°
C2	C3	N12	N19	26.1°	0.1°
O11	C2	C3	C9	179.1°	179.7°
O11	C2	C3	N12	0.0°	0.1°
C3	C9	C4	C5	176.2°	179.6°
C3	C9	C4	C8	178.7°	178.9°
C3	C9	C4	S13	3.5°	0.9°
C3	C9	C8	C7	178.5°	179.8°
C9	C3	N12	N19	155.1°	179.7°
N12	C3	C9	C4	0.3°	0.8°
N12	C3	C9	C8	178.6°	179.8°
C3	N12	N19	C21	177.0°	179.9°
C3	N12	N19	H19N	57.7°	0.1°
C5	C4	C9	S13	179.7°	179.6°
C4	C5	C6	N15	178.8°	180.0°
C4	C5	C6	C7	0.0°	0.1°
C4	C5	C6	H61	180.0°	179.9°
C5	C4	C9	C8	2.5°	0.6°
C5	C4	S13	C14	2.2°	0.0°
C4	C5	N15	C14	2.4°	0.0°
C9	C4	C5	C6	2.2°	0.3°
C9	C4	C5	N15	176.8°	179.7°
C4	C9	C8	C7	0.5°	0.6°
C9	C4	S13	C14	177.6°	179.6°
S13	C4	C5	C6	178.0°	180.0°
S13	C4	C5	N15	3.0°	0.0°
S13	C4	C9	C8	177.8°	179.8°
C4	S13	C14	N15	0.9°	0.0°
C4	S13	C14	H141	179.1°	180.0°
C5	C6	C7	H61	180.0°	179.9°
C5	C6	C7	C8	2.0°	0.1°
C5	C6	C7	H71	178.0°	180.0°
C6	C5	N15	C14	178.7°	180.0°
N15	C5	C6	C7	178.8°	180.0°
N15	C5	C6	H61	1.2°	0.1°
C5	N15	C14	S13	0.8°	0.1°
C5	N15	C14	H141	179.2°	180.0°
C6	C7	C8	H71	180.0°	180.0°
C6	C7	C8	C9	1.8°	0.3°
H61	C6	C7	C8	178.0°	179.9°
H61	C6	C7	H71	2.0°	0.1°
H71	C7	C8	C9	178.2°	179.7°
N12	N19	C21	H19N	125.3°	180.0°
N12	N19	C21	C22	132.9°	180.0°
N12	N19	C21	C26	44.4°	0.0°
S13	C14	N15	H141	180.0°	179.9°
N19	C21	C22	C26	177.4°	180.0°
N19	C21	C22	C23	172.9°	180.0°
N19	C21	C22	H221	7.2°	0.0°
N19	C21	C26	C25	168.8°	179.7°
N19	C21	C26	H261	11.2°	0.0°
H19N	N19	C21	C22	101.8°	0.0°
H19N	N19	C21	C26	80.9°	180.0°
C21	C22	C23	H221	180.0°	180.0°
C21	C22	C23	C24	1.9°	0.0°
C21	C22	C23	H231	178.1°	180.0°
C22	C21	C26	C25	8.4°	0.3°
C22	C21	C26	H261	171.6°	180.0°
C26	C21	C22	C23	4.5°	0.0°
C26	C21	C22	H221	175.5°	180.0°
C21	C26	C25	C24	9.4°	0.6°
C21	C26	C25	H261	180.0°	179.7°
C21	C26	C25	H251	170.5°	180.0°
C22	C23	C24	H231	180.0°	180.0°
C22	C23	C24	C25	2.9°	0.3°
C22	C23	C24	C29	171.5°	179.9°
H221	C22	C23	C24	178.1°	180.0°
H221	C22	C23	H231	1.9°	0.0°
C23	C24	C25	C29	174.6°	179.7°
C23	C24	C25	C26	6.7°	0.6°
C23	C24	C25	H251	173.2°	180.0°
C23	C24	C29	S34	109.8°	90.0°
C23	C24	C29	H291	15.5°	30.0°
C23	C24	C29	H292	124.9°	150.0°
H231	C23	C24	C25	177.1°	179.7°
H231	C23	C24	C29	8.5°	0.1°
C24	C25	C26	H251	180.0°	179.4°
C24	C25	C26	H261	170.5°	179.7°
C25	C24	C29	S34	64.7°	90.3°
C25	C24	C29	H291	170.0°	149.7°
C25	C24	C29	H292	60.5°	29.7°
C29	C24	C25	C26	167.8°	179.8°
C29	C24	C25	H251	12.2°	0.4°
C24	C29	S34	H291	125.3°	120.0°
C24	C29	S34	H292	125.3°	120.0°
C24	C29	H291	H292	115.4°	120.0°
C24	C29	S34	O35	40.2°	70.2°
C24	C29	S34	O36	171.2°	70.3°
C24	C29	S34	N37	75.6°	180.0°
H251	C25	C26	H261	9.5°	0.3°
S34	C29	H291	H292	115.4°	120.0°
C29	S34	O35	O36	125.9°	135.7°
C29	S34	O35	N37	117.5°	110.0°
C29	S34	O36	N37	116.4°	110.0°
C29	S34	N37	C39	55.7°	60.1°
C29	S34	N37	H37N	69.6°	120.0°
H291	C29	S34	O35	85.1°	169.7°
H291	C29	S34	O36	45.9°	49.8°
H291	C29	S34	N37	159.1°	60.0°
H292	C29	S34	O35	165.5°	49.7°
H292	C29	S34	O36	63.5°	169.8°
H292	C29	S34	N37	49.7°	60.0°
O35	S34	O36	N37	117.9°	114.3°
O35	S34	N37	C39	173.2°	176.2°
O35	S34	N37	H37N	47.9°	3.8°
O36	S34	N37	C39	60.9°	56.2°
O36	S34	N37	H37N	173.8°	123.8°
S34	N37	C39	H37N	125.2°	180.0°
S34	N37	C39	H391	54.7°	180.0°
S34	N37	C39	H392	180.0°	60.1°
S34	N37	C39	H393	54.7°	60.0°
N37	C39	H391	H392	133.9°	119.9°
N37	C39	H391	H393	113.0°	120.1°
N37	C39	H392	H393	125.3°	120.0°
H37N	N37	C39	H391	180.0°	0.1°
H37N	N37	C39	H392	54.7°	120.0°
H37N	N37	C39	H393	70.5°	120.0°
H391	C39	H392	H393	109.4°	120.0°

Definition date:	2001-11-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1KE6