154

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.47Å	1.52Å
N1	C6	sing	1.35Å	1.43Å
N1	C23	sing	1.46Å	1.53Å
C2	C3	sing	1.51Å	1.53Å
C2	C16	sing	1.53Å	1.58Å
C2	H2	sing	1.09Å	1.11Å
C3	O4	doub	1.21Å	1.25Å
C3	O5	sing	1.34Å	1.25Å
O5	HO5	sing	0.97Å	0.95Å
C6	O7	doub	1.22Å	1.22Å
C6	C8	sing	1.48Å	1.53Å
C8	C9	doub	1.40Å	1.42Å	Aromatic
C8	C13	sing	1.40Å	1.43Å	Aromatic
C9	C10	sing	1.38Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.39Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.38Å	1.42Å	Aromatic
C11	CL14	sing	1.74Å	1.72Å
C12	C13	doub	1.38Å	1.42Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	CL15	sing	1.74Å	1.70Å
C16	C17	sing	1.51Å	1.55Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C17	C18	doub	1.38Å	1.44Å	Aromatic
C17	C22	sing	1.38Å	1.44Å	Aromatic
C18	C19	sing	1.38Å	1.43Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C19	C20	doub	1.38Å	1.42Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	C21	sing	1.38Å	1.42Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	doub	1.38Å	1.43Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	H22	sing	1.08Å	1.10Å
C23	C24	sing	1.51Å	1.55Å
C23	H231	sing	1.09Å	1.11Å
C23	H232	sing	1.09Å	1.11Å
C24	C25	doub	1.36Å	1.38Å	Aromatic
C24	S28	sing	1.79Å	1.74Å	Aromatic
C25	C26	sing	1.38Å	1.40Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C26	C27	doub	1.37Å	1.36Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C27	S28	sing	1.79Å	1.74Å	Aromatic
C27	C29	sing	1.47Å	1.46Å	Aromatic
C29	C30	doub	1.36Å	1.38Å	Aromatic
C29	O37	sing	1.35Å	1.39Å	Aromatic
C30	C31	sing	1.46Å	1.46Å	Aromatic
C30	H30	sing	1.08Å	1.10Å
C31	C32	doub	1.40Å	1.45Å	Aromatic
C31	C36	sing	1.41Å	1.43Å	Aromatic
C32	C33	sing	1.38Å	1.43Å	Aromatic
C32	H32	sing	1.08Å	1.10Å
C33	C34	doub	1.39Å	1.45Å	Aromatic
C33	H33	sing	1.08Å	1.10Å
C34	C35	sing	1.38Å	1.43Å	Aromatic
C34	H34	sing	1.08Å	1.10Å
C35	C36	doub	1.39Å	1.45Å	Aromatic
C35	H35	sing	1.08Å	1.10Å
C36	O37	sing	1.35Å	1.38Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	121.1°	120.0°
C2	N1	C23	116.2°	120.0°
N1	C2	C3	108.3°	109.5°
N1	C2	C16	114.5°	109.4°
N1	C2	H2	107.7°	109.5°
C6	N1	C23	122.7°	120.0°
N1	C6	O7	122.3°	120.0°
N1	C6	C8	122.2°	120.0°
N1	C23	C24	117.8°	109.5°
N1	C23	H231	109.2°	109.5°
N1	C23	H232	109.2°	109.4°
C3	C2	C16	112.1°	109.5°
C3	C2	H2	110.4°	109.5°
C2	C3	O4	119.4°	120.0°
C2	C3	O5	116.3°	120.0°
C16	C2	H2	103.7°	109.5°
C2	C16	C17	118.8°	109.4°
C2	C16	H161	108.9°	109.5°
C2	C16	H162	108.9°	109.4°
O4	C3	O5	124.3°	120.0°
C3	O5	HO5	116.3°	120.0°
O7	C6	C8	115.5°	120.0°
C6	C8	C9	117.5°	120.2°
C6	C8	C13	123.0°	120.1°
C9	C8	C13	119.5°	119.7°
C8	C9	C10	120.4°	119.9°
C8	C9	H9	120.1°	120.1°
C8	C13	C12	120.1°	119.8°
C8	C13	CL15	121.6°	120.1°
C10	C9	H9	119.5°	120.1°
C9	C10	C11	119.8°	120.2°
C9	C10	H10	119.8°	119.9°
C11	C10	H10	120.5°	119.9°
C10	C11	C12	120.3°	120.3°
C10	C11	CL14	120.2°	119.9°
C12	C11	CL14	119.5°	119.8°
C11	C12	C13	119.9°	120.1°
C11	C12	H12	120.0°	119.9°
C13	C12	H12	120.1°	119.9°
C12	C13	CL15	118.3°	120.1°
C17	C16	H161	108.8°	109.5°
C17	C16	H162	108.9°	109.5°
C16	C17	C18	119.9°	120.0°
C16	C17	C22	123.0°	120.1°
H161	C16	H162	101.2°	109.5°
C18	C17	C22	117.2°	119.9°
C17	C18	C19	121.4°	120.0°
C17	C18	H18	119.4°	119.9°
C17	C22	C21	121.3°	120.1°
C17	C22	H22	119.6°	119.9°
C19	C18	H18	119.1°	120.0°
C18	C19	C20	120.4°	120.0°
C18	C19	H19	120.2°	120.0°
C20	C19	H19	119.5°	120.0°
C19	C20	C21	119.4°	120.0°
C19	C20	H20	120.4°	120.0°
C21	C20	H20	120.2°	120.0°
C20	C21	C22	120.3°	120.0°
C20	C21	H21	119.3°	120.0°
C22	C21	H21	120.3°	120.0°
C21	C22	H22	119.1°	120.0°
C24	C23	H231	109.2°	109.5°
C24	C23	H232	109.2°	109.5°
C23	C24	C25	127.7°	128.9°
C23	C24	S28	123.2°	128.9°
H231	C23	H232	100.9°	109.5°
C25	C24	S28	109.1°	102.2°
C24	C25	C26	114.6°	119.2°
C24	C25	H25	121.9°	120.4°
C24	S28	C27	92.3°	98.1°
C26	C25	H25	123.4°	120.4°
C25	C26	C27	112.9°	118.7°
C25	C26	H26	125.0°	120.6°
C27	C26	H26	122.1°	120.7°
C26	C27	S28	111.1°	101.9°
C26	C27	C29	122.4°	129.1°
S28	C27	C29	126.6°	129.1°
C27	C29	C30	127.4°	125.1°
C27	C29	O37	120.9°	125.1°
C30	C29	O37	111.7°	109.8°
C29	C30	C31	105.8°	106.0°
C29	C30	H30	125.1°	126.9°
C29	O37	C36	106.8°	110.9°
C31	C30	H30	129.1°	127.0°
C30	C31	C32	133.4°	134.1°
C30	C31	C36	105.7°	105.7°
C32	C31	C36	120.9°	120.2°
C31	C32	C33	118.0°	119.6°
C31	C32	H32	121.6°	120.3°
C31	C36	C35	121.5°	119.3°
C31	C36	O37	110.0°	107.6°
C33	C32	H32	120.5°	120.2°
C32	C33	C34	121.0°	120.3°
C32	C33	H33	118.6°	119.8°
C34	C33	H33	120.4°	119.9°
C33	C34	C35	121.1°	120.7°
C33	C34	H34	120.2°	119.7°
C35	C34	H34	118.6°	119.6°
C34	C35	C36	117.5°	120.0°
C34	C35	H35	120.7°	120.0°
C36	C35	H35	121.8°	120.0°
C35	C36	O37	128.5°	133.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C6	C23	176.3°	180.0°
N1	C2	C3	C16	127.3°	120.0°
N1	C2	C3	H2	117.7°	120.0°
N1	C2	C16	H2	117.0°	120.0°
N1	C2	C3	O4	176.9°	0.0°
N1	C2	C3	O5	2.4°	180.0°
C2	N1	C6	O7	155.0°	111.2°
C2	N1	C6	C8	26.4°	68.9°
N1	C2	C16	C17	76.6°	75.7°
N1	C2	C16	H161	158.1°	44.3°
N1	C2	C16	H162	48.7°	164.3°
C2	N1	C23	C24	128.0°	90.0°
C2	N1	C23	H231	2.8°	150.0°
C2	N1	C23	H232	106.7°	30.0°
C6	N1	C2	C3	80.3°	19.6°
C6	N1	C2	C16	153.9°	100.3°
C6	N1	C2	H2	39.2°	139.6°
N1	C6	O7	C8	178.7°	180.0°
N1	C6	C8	C9	101.8°	51.2°
N1	C6	C8	C13	78.5°	128.6°
C6	N1	C23	C24	55.5°	90.0°
C6	N1	C23	H231	179.2°	30.0°
C6	N1	C23	H232	69.7°	150.0°
C23	N1	C2	C3	96.2°	160.4°
C23	N1	C2	C16	29.6°	79.6°
C23	N1	C2	H2	144.3°	40.4°
C23	N1	C6	O7	21.3°	68.9°
C23	N1	C6	C8	157.3°	111.1°
N1	C23	C24	H231	125.3°	120.0°
N1	C23	C24	H232	125.2°	120.0°
N1	C23	H231	H232	114.9°	120.0°
N1	C23	C24	C25	33.3°	89.7°
N1	C23	C24	S28	146.7°	90.0°
C3	C2	C16	H2	119.1°	120.0°
C2	C3	O4	O5	179.3°	180.0°
C2	C3	O5	HO5	180.0°	180.0°
C3	C2	C16	C17	159.5°	164.3°
C3	C2	C16	H161	34.2°	75.6°
C3	C2	C16	H162	75.2°	44.3°
C16	C2	C3	O4	55.8°	120.0°
C16	C2	C3	O5	124.9°	60.0°
C2	C16	C17	H161	125.3°	120.0°
C2	C16	C17	H162	125.3°	120.0°
C2	C16	H161	H162	114.6°	120.0°
C2	C16	C17	C18	159.9°	90.1°
C2	C16	C17	C22	20.3°	90.3°
H2	C2	C3	O4	59.2°	120.0°
H2	C2	C3	O5	120.1°	60.1°
H2	C2	C16	C17	40.4°	44.3°
H2	C2	C16	H161	84.8°	164.3°
H2	C2	C16	H162	165.7°	75.7°
O4	C3	O5	HO5	0.7°	0.0°
O7	C6	C8	C9	79.4°	128.9°
O7	C6	C8	C13	100.3°	51.4°
C6	C8	C9	C13	179.7°	179.8°
C6	C8	C9	C10	179.5°	180.0°
C6	C8	C9	H9	0.5°	0.0°
C6	C8	C13	C12	179.4°	179.8°
C6	C8	C13	CL15	0.2°	0.2°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.0°	0.0°
C8	C9	C10	H10	180.0°	180.0°
C9	C8	C13	C12	0.3°	0.5°
C9	C8	C13	CL15	179.9°	180.0°
C13	C8	C9	C10	0.2°	0.2°
C13	C8	C9	H9	179.8°	179.8°
C8	C13	C12	C11	0.2°	0.5°
C8	C13	C12	CL15	179.6°	179.6°
C8	C13	C12	H12	179.8°	179.8°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C9	C10	C11	CL14	179.6°	180.0°
H9	C9	C10	C11	180.0°	180.0°
H9	C9	C10	H10	0.0°	0.0°
C10	C11	C12	CL14	179.7°	180.0°
C10	C11	C12	C13	0.0°	0.3°
C10	C11	C12	H12	180.0°	180.0°
H10	C10	C11	C12	179.9°	179.9°
H10	C10	C11	CL14	0.4°	0.0°
C11	C12	C13	H12	180.0°	179.7°
C11	C12	C13	CL15	179.7°	180.0°
CL14	C11	C12	C13	179.7°	179.8°
CL14	C11	C12	H12	0.3°	0.0°
H12	C12	C13	CL15	0.2°	0.2°
C17	C16	H161	H162	114.5°	120.0°
C16	C17	C18	C22	179.8°	179.6°
C16	C17	C18	C19	179.8°	180.0°
C16	C17	C18	H18	0.2°	0.1°
C16	C17	C22	C21	179.8°	179.8°
C16	C17	C22	H22	0.2°	0.3°
H161	C16	C17	C18	74.8°	30.0°
H161	C16	C17	C22	105.0°	149.7°
H162	C16	C17	C18	34.7°	150.0°
H162	C16	C17	C22	145.6°	29.7°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	C20	0.4°	0.1°
C17	C18	C19	H19	179.6°	180.0°
C18	C17	C22	C21	0.4°	0.6°
C18	C17	C22	H22	179.5°	179.9°
C22	C17	C18	C19	0.4°	0.3°
C22	C17	C18	H18	179.6°	179.7°
C17	C22	C21	C20	0.4°	0.6°
C17	C22	C21	H22	180.0°	179.5°
C17	C22	C21	H21	179.6°	179.7°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.3°	0.0°
C18	C19	C20	H20	179.7°	179.9°
H18	C18	C19	C20	179.6°	180.0°
H18	C18	C19	H19	0.3°	0.0°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C22	0.4°	0.3°
C19	C20	C21	H21	179.6°	180.0°
H19	C19	C20	C21	179.7°	180.0°
H19	C19	C20	H20	0.3°	0.1°
C20	C21	C22	H21	180.0°	179.8°
C20	C21	C22	H22	179.5°	180.0°
H20	C20	C21	C22	179.7°	179.9°
H20	C20	C21	H21	0.4°	0.1°
H21	C21	C22	H22	0.5°	0.2°
C24	C23	H231	H232	114.9°	120.0°
C23	C24	C25	S28	180.0°	179.7°
C23	C24	C25	C26	179.6°	179.8°
C23	C24	C25	H25	0.4°	0.3°
C23	C24	S28	C27	179.8°	180.0°
H231	C23	C24	C25	158.6°	30.3°
H231	C23	C24	S28	21.4°	150.1°
H232	C23	C24	C25	92.0°	150.3°
H232	C23	C24	S28	88.1°	30.0°
C24	C25	C26	H25	180.0°	179.5°
C24	C25	C26	C27	0.3°	0.5°
C24	C25	C26	H26	179.7°	179.7°
C25	C24	S28	C27	0.2°	0.3°
S28	C24	C25	C26	0.3°	0.5°
S28	C24	C25	H25	179.6°	180.0°
C24	S28	C27	C26	0.0°	0.0°
C24	S28	C27	C29	178.4°	180.0°
C25	C26	C27	H26	180.0°	179.7°
C25	C26	C27	S28	0.2°	0.3°
C25	C26	C27	C29	178.3°	179.7°
H25	C25	C26	C27	179.6°	180.0°
H25	C25	C26	H26	0.4°	0.2°
C26	C27	S28	C29	178.3°	180.0°
C26	C27	C29	C30	146.9°	179.7°
C26	C27	C29	O37	32.4°	0.0°
H26	C26	C27	S28	179.8°	180.0°
H26	C26	C27	C29	1.8°	0.0°
S28	C27	C29	C30	31.2°	0.3°
S28	C27	C29	O37	149.5°	180.0°
C27	C29	C30	O37	179.4°	179.7°
C27	C29	C30	C31	179.3°	179.9°
C27	C29	C30	H30	0.7°	0.0°
C27	C29	O37	C36	179.6°	180.0°
C29	C30	C31	H30	180.0°	179.9°
C29	C30	C31	C32	178.5°	179.9°
C29	C30	C31	C36	1.1°	0.4°
C30	C29	O37	C36	1.0°	0.2°
O37	C29	C30	C31	0.1°	0.4°
O37	C29	C30	H30	179.9°	179.7°
C29	O37	C36	C31	1.7°	0.0°
C29	O37	C36	C35	179.5°	180.0°
C30	C31	C32	C36	177.1°	179.7°
C30	C31	C32	C33	179.0°	179.7°
C30	C31	C32	H32	1.0°	0.3°
C30	C31	C36	C35	179.7°	179.8°
C30	C31	C36	O37	1.7°	0.3°
H30	C30	C31	C32	1.5°	0.0°
H30	C30	C31	C36	178.9°	179.7°
C31	C32	C33	H32	180.0°	179.9°
C31	C32	C33	C34	1.3°	0.0°
C31	C32	C33	H33	178.7°	180.0°
C32	C31	C36	C35	2.5°	0.0°
C32	C31	C36	O37	179.6°	179.9°
C36	C31	C32	C33	1.8°	0.0°
C36	C31	C32	H32	178.2°	179.9°
C31	C36	C35	C34	2.4°	0.1°
C31	C36	C35	O37	177.5°	180.0°
C31	C36	C35	H35	177.6°	180.0°
C32	C33	C34	H33	180.0°	180.0°
C32	C33	C34	C35	1.4°	0.0°
C32	C33	C34	H34	178.7°	180.0°
H32	C32	C33	C34	178.7°	180.0°
H32	C32	C33	H33	1.3°	0.1°
C33	C34	C35	H34	180.0°	180.0°
C33	C34	C35	C36	1.9°	0.0°
C33	C34	C35	H35	178.1°	180.0°
H33	C33	C34	C35	178.7°	180.0°
H33	C33	C34	H34	1.3°	0.0°
C34	C35	C36	H35	180.0°	180.0°
C34	C35	C36	O37	180.0°	179.9°
H34	C34	C35	C36	178.2°	180.0°
H34	C34	C35	H35	1.8°	0.0°
H35	C35	C36	O37	0.0°	0.1°

Definition date:	2003-01-07
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1NHV