89P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.52Å
C2	C4	sing	1.51Å	1.48Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
C4	C8	doub	1.35Å	1.47Å	Aromatic
C4	O5	sing	1.34Å	1.35Å	Aromatic
O5	N6	sing	1.21Å	1.44Å	Aromatic
C7	N6	doub	1.31Å	1.36Å	Aromatic
C8	C7	sing	1.42Å	1.50Å	Aromatic
C7	C30	sing	1.48Å	1.49Å	Aromatic
C9	C8	sing	1.51Å	1.50Å
C9	O10	sing	1.43Å	1.41Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C11	O10	sing	1.36Å	1.36Å
C12	C11	doub	1.39Å	1.38Å	Aromatic
C16	C11	sing	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C14	C13	doub	1.39Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C17	C14	sing	1.48Å	1.49Å	Aromatic
C14	C15	sing	1.39Å	1.40Å	Aromatic
C15	C16	doub	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C26	C17	doub	1.38Å	1.40Å	Aromatic
C18	C17	sing	1.40Å	1.40Å	Aromatic
C19	C18	doub	1.36Å	1.38Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C20	C19	sing	1.41Å	1.39Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
N21	C20	doub	1.33Å	1.35Å	Aromatic
C20	C25	sing	1.46Å	1.39Å	Aromatic
C22	N21	sing	1.32Å	1.35Å	Aromatic
C27	C22	sing	1.48Å	1.50Å
C22	C23	doub	1.40Å	1.40Å	Aromatic
C23	C24	sing	1.37Å	1.40Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C24	C25	doub	1.41Å	1.39Å	Aromatic
C24	H24	sing	1.08Å	1.08Å
C25	C26	sing	1.40Å	1.39Å	Aromatic
C26	H26	sing	1.08Å	1.08Å
O28	C27	doub	1.21Å	1.23Å
O29	C27	sing	1.35Å	1.33Å
O29	HO29	sing	0.97Å	0.95Å
C30	C31	doub	1.39Å	1.38Å	Aromatic
C30	C36	sing	1.39Å	1.38Å	Aromatic
CL32	C31	sing	1.74Å	1.79Å
C31	C33	sing	1.38Å	1.39Å	Aromatic
C33	C34	doub	1.38Å	1.39Å	Aromatic
C33	H33	sing	1.08Å	1.08Å
C35	C34	sing	1.38Å	1.39Å	Aromatic
C34	H34	sing	1.08Å	1.08Å
C36	C35	doub	1.38Å	1.39Å	Aromatic
C35	H35	sing	1.08Å	1.08Å
CL37	C36	sing	1.74Å	1.78Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.5°	109.4°
C1	C2	C3	112.1°	109.5°
C1	C2	C4	108.1°	109.5°
C1	C2	H2	109.0°	109.4°
H1	C1	H1A	109.4°	109.5°
H1	C1	H1B	109.4°	109.5°
H1A	C1	H1B	109.5°	109.4°
C3	C2	C4	110.5°	109.5°
C3	C2	H2	106.5°	109.5°
C2	C3	H3	109.5°	109.4°
C2	C3	H3A	109.5°	109.5°
C2	C3	H3B	109.4°	109.4°
C4	C2	H2	110.7°	109.5°
C2	C4	C8	134.7°	126.7°
C2	C4	O5	119.0°	126.6°
H3	C3	H3A	109.4°	109.5°
H3	C3	H3B	109.5°	109.4°
H3A	C3	H3B	109.5°	109.5°
C8	C4	O5	106.3°	106.7°
C4	C8	C7	105.4°	103.9°
C4	C8	C9	126.5°	128.1°
C4	O5	N6	112.6°	111.9°
O5	N6	C7	107.1°	111.4°
N6	C7	C8	108.7°	106.1°
N6	C7	C30	127.9°	127.0°
C8	C7	C30	123.4°	126.9°
C7	C8	C9	128.1°	128.0°
C7	C30	C31	120.1°	120.1°
C7	C30	C36	120.4°	120.2°
C8	C9	O10	107.6°	109.5°
C8	C9	H9	110.1°	109.5°
C8	C9	H9A	110.1°	109.5°
O10	C9	H9	110.1°	109.4°
O10	C9	H9A	110.1°	109.5°
C9	O10	C11	123.5°	117.1°
H9	C9	H9A	108.8°	109.5°
O10	C11	C12	116.9°	120.0°
O10	C11	C16	123.4°	119.9°
C12	C11	C16	119.7°	120.1°
C11	C12	C13	120.6°	120.1°
C11	C12	H12	119.7°	120.0°
C11	C16	C15	119.9°	120.1°
C11	C16	H16	120.0°	119.9°
C13	C12	H12	119.7°	119.9°
C12	C13	C14	121.1°	119.9°
C12	C13	H13	119.4°	120.1°
C14	C13	H13	119.4°	120.0°
C13	C14	C17	118.1°	120.1°
C13	C14	C15	118.4°	119.9°
C17	C14	C15	123.4°	120.1°
C14	C17	C26	121.1°	119.4°
C14	C17	C18	119.7°	119.4°
C14	C15	C16	120.3°	119.9°
C14	C15	H15	119.9°	120.0°
C16	C15	H15	119.8°	120.1°
C15	C16	H16	120.1°	120.0°
C26	C17	C18	119.1°	121.1°
C17	C26	C25	120.2°	119.2°
C17	C26	H26	119.9°	120.3°
C17	C18	C19	120.6°	121.6°
C17	C18	H18	119.7°	119.2°
C19	C18	H18	119.7°	119.2°
C18	C19	C20	120.1°	119.8°
C18	C19	H19	120.0°	120.1°
C20	C19	H19	119.9°	120.1°
C19	C20	N21	119.1°	121.7°
C19	C20	C25	120.2°	118.9°
N21	C20	C25	120.7°	119.4°
C20	N21	C22	121.0°	121.1°
C20	C25	C24	119.4°	118.8°
C20	C25	C26	119.8°	119.3°
N21	C22	C27	117.4°	118.9°
N21	C22	C23	120.6°	122.2°
C27	C22	C23	122.0°	118.9°
C22	C27	O28	122.0°	120.0°
C22	C27	O29	117.6°	120.0°
C22	C23	C24	119.2°	120.5°
C22	C23	H23	120.4°	119.8°
C24	C23	H23	120.4°	119.8°
C23	C24	C25	119.1°	118.0°
C23	C24	H24	120.4°	121.0°
C25	C24	H24	120.4°	121.0°
C24	C25	C26	120.8°	121.9°
C25	C26	H26	119.9°	120.4°
O28	C27	O29	120.3°	120.0°
C27	O29	HO29	109.5°	117.1°
C31	C30	C36	119.4°	119.7°
C30	C31	CL32	118.6°	120.1°
C30	C31	C33	120.4°	119.8°
C30	C36	C35	121.0°	119.9°
C30	C36	CL37	119.8°	120.0°
CL32	C31	C33	121.0°	120.1°
C31	C33	C34	119.9°	120.2°
C31	C33	H33	120.1°	119.9°
C34	C33	H33	120.1°	119.9°
C33	C34	C35	119.9°	120.3°
C33	C34	H34	120.1°	119.9°
C35	C34	H34	120.0°	119.8°
C34	C35	C36	119.4°	120.1°
C34	C35	H35	120.3°	120.0°
C36	C35	H35	120.3°	119.9°
C35	C36	CL37	119.2°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H1	H1A	120.0°	120.1°
C2	C1	H1	H1B	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	C3	C4	120.6°	120.0°
C1	C2	C3	H2	119.1°	120.0°
C1	C2	C4	H2	119.3°	119.9°
C1	C2	C3	H3	180.0°	60.0°
C1	C2	C3	H3A	60.0°	180.0°
C1	C2	C3	H3B	60.0°	59.9°
C1	C2	C4	C8	117.3°	120.0°
C1	C2	C4	O5	61.5°	59.7°
H1	C1	H1A	H1B	120.0°	120.0°
H1	C1	C2	C3	180.0°	60.0°
H1	C1	C2	C4	58.0°	180.0°
H1	C1	C2	H2	62.3°	60.0°
H1A	C1	C2	C3	60.0°	180.0°
H1A	C1	C2	C4	61.9°	59.9°
H1A	C1	C2	H2	177.7°	60.0°
H1B	C1	C2	C3	60.0°	60.0°
H1B	C1	C2	C4	178.0°	60.0°
H1B	C1	C2	H2	57.7°	180.0°
C3	C2	C4	H2	117.7°	120.0°
C2	C3	H3	H3A	120.0°	120.0°
C2	C3	H3	H3B	120.0°	119.9°
C2	C3	H3A	H3B	120.0°	120.0°
C3	C2	C4	C8	119.7°	119.9°
C3	C2	C4	O5	61.5°	60.3°
C4	C2	C3	H3	59.4°	60.0°
C4	C2	C3	H3A	179.4°	60.0°
C4	C2	C3	H3B	60.6°	180.0°
C2	C4	C8	O5	178.9°	179.8°
C2	C4	O5	N6	179.8°	180.0°
C2	C4	C8	C7	179.3°	179.9°
C2	C4	C8	C9	1.3°	0.1°
H2	C2	C3	H3	60.9°	180.0°
H2	C2	C3	H3A	59.1°	60.0°
H2	C2	C3	H3B	179.1°	60.0°
H2	C2	C4	C8	1.9°	0.1°
H2	C2	C4	O5	179.3°	179.7°
H3	C3	H3A	H3B	120.0°	120.0°
C8	C4	O5	N6	0.7°	0.3°
C4	C8	C7	N6	0.0°	0.3°
C4	C8	C7	C9	179.4°	179.9°
C4	C8	C7	C30	179.9°	179.9°
C4	C8	C9	O10	135.1°	84.1°
C4	C8	C9	H9	15.1°	156.0°
C4	C8	C9	H9A	104.9°	35.9°
C4	O5	N6	C7	0.7°	0.0°
O5	C4	C8	C7	0.4°	0.4°
O5	C4	C8	C9	179.8°	179.7°
O5	N6	C7	C8	0.4°	0.2°
O5	N6	C7	C30	179.5°	180.0°
N6	C7	C8	C30	179.9°	179.8°
N6	C7	C8	C9	179.4°	179.7°
N6	C7	C30	C31	103.4°	58.6°
N6	C7	C30	C36	78.7°	121.0°
C7	C8	C9	O10	45.7°	95.9°
C7	C8	C9	H9	165.7°	24.1°
C7	C8	C9	H9A	74.3°	144.1°
C8	C7	C30	C31	76.7°	121.6°
C8	C7	C30	C36	101.2°	58.7°
C30	C7	C8	C9	0.7°	0.1°
C7	C30	C31	C36	177.9°	179.7°
C7	C30	C31	CL32	1.7°	0.1°
C7	C30	C31	C33	178.8°	180.0°
C7	C30	C36	C35	178.6°	179.7°
C7	C30	C36	CL37	2.2°	0.1°
C8	C9	O10	H9	120.0°	120.0°
C8	C9	O10	H9A	120.0°	120.0°
C8	C9	H9	H9A	120.8°	120.0°
C8	C9	O10	C11	177.2°	180.0°
O10	C9	H9	H9A	120.8°	120.0°
C9	O10	C11	C12	132.9°	180.0°
C9	O10	C11	C16	48.8°	0.3°
H9	C9	O10	C11	57.2°	60.0°
H9A	C9	O10	C11	62.8°	60.0°
O10	C11	C12	C16	178.4°	179.8°
O10	C11	C12	C13	179.1°	180.0°
O10	C11	C12	H12	0.9°	0.0°
O10	C11	C16	C15	178.9°	179.8°
O10	C11	C16	H16	1.1°	0.2°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	1.2°	0.0°
C11	C12	C13	H13	178.8°	180.0°
C12	C11	C16	C15	0.6°	0.5°
C12	C11	C16	H16	179.4°	180.0°
C16	C11	C12	C13	0.7°	0.3°
C16	C11	C12	H12	179.3°	179.8°
C11	C16	C15	C14	1.0°	0.4°
C11	C16	C15	H16	180.0°	179.5°
C11	C16	C15	H15	179.0°	179.7°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C17	178.5°	180.0°
C12	C13	C14	C15	1.5°	0.0°
H12	C12	C13	C14	178.8°	180.0°
H12	C12	C13	H13	1.2°	0.0°
C13	C14	C17	C15	176.8°	179.9°
C13	C14	C15	C16	1.4°	0.2°
C13	C14	C15	H15	178.6°	180.0°
C13	C14	C17	C26	154.6°	179.7°
C13	C14	C17	C18	22.5°	0.1°
H13	C13	C14	C17	1.5°	0.0°
H13	C13	C14	C15	178.5°	180.0°
C17	C14	C15	C16	178.2°	179.8°
C17	C14	C15	H15	1.8°	0.1°
C14	C17	C26	C18	177.1°	179.8°
C14	C17	C18	C19	178.7°	179.9°
C14	C17	C18	H18	1.3°	0.0°
C14	C17	C26	C25	178.4°	179.7°
C14	C17	C26	H26	1.6°	0.1°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	H16	179.0°	180.0°
C15	C14	C17	C26	22.3°	0.2°
C15	C14	C17	C18	160.6°	180.0°
H15	C15	C16	H16	1.0°	0.2°
C26	C17	C18	C19	1.5°	0.3°
C26	C17	C18	H18	178.5°	179.8°
C17	C26	C25	C20	0.4°	0.5°
C17	C26	C25	C24	179.5°	179.8°
C17	C26	C25	H26	180.0°	179.5°
C17	C18	C19	H18	180.0°	179.9°
C17	C18	C19	C20	0.7°	0.1°
C17	C18	C19	H19	179.2°	180.0°
C18	C17	C26	C25	1.3°	0.5°
C18	C17	C26	H26	178.6°	179.9°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	N21	179.7°	180.0°
C18	C19	C20	C25	0.3°	0.1°
H18	C18	C19	C20	179.3°	180.0°
H18	C18	C19	H19	0.8°	0.0°
C19	C20	N21	C25	179.4°	180.0°
C19	C20	N21	C22	179.8°	180.0°
C19	C20	C25	C24	179.7°	180.0°
C19	C20	C25	C26	0.4°	0.3°
H19	C19	C20	N21	0.3°	0.0°
H19	C19	C20	C25	179.8°	180.0°
C20	N21	C22	C27	179.6°	180.0°
C20	N21	C22	C23	0.2°	0.0°
N21	C20	C25	C24	0.2°	0.0°
N21	C20	C25	C26	179.9°	179.7°
C25	C20	N21	C22	0.3°	0.0°
C20	C25	C24	C23	0.0°	0.1°
C20	C25	C24	C26	179.9°	179.7°
C20	C25	C24	H24	180.0°	180.0°
C20	C25	C26	H26	179.6°	179.9°
N21	C22	C27	C23	179.3°	180.0°
N21	C22	C23	C24	0.0°	0.1°
N21	C22	C23	H23	180.0°	180.0°
N21	C22	C27	O28	179.4°	180.0°
N21	C22	C27	O29	2.7°	0.0°
C27	C22	C23	C24	179.3°	180.0°
C27	C22	C23	H23	0.6°	0.1°
C22	C27	O28	O29	177.9°	179.9°
C22	C27	O29	HO29	178.0°	179.9°
C22	C23	C24	H23	180.0°	179.9°
C22	C23	C24	C25	0.1°	0.1°
C22	C23	C24	H24	179.9°	180.0°
C23	C22	C27	O28	1.3°	0.0°
C23	C22	C27	O29	176.7°	180.0°
C23	C24	C25	H24	180.0°	179.9°
C23	C24	C25	C26	179.9°	179.7°
H23	C23	C24	C25	179.9°	180.0°
H23	C23	C24	H24	0.1°	0.1°
C24	C25	C26	H26	0.5°	0.2°
H24	C24	C25	C26	0.1°	0.3°
O28	C27	O29	HO29	0.0°	0.0°
C30	C31	CL32	C33	179.5°	180.0°
C30	C31	C33	C34	0.6°	0.0°
C30	C31	C33	H33	179.4°	180.0°
C31	C30	C36	C35	0.7°	0.7°
C31	C30	C36	CL37	179.9°	179.7°
C36	C30	C31	CL32	179.6°	179.7°
C36	C30	C31	C33	0.9°	0.3°
C30	C36	C35	C34	0.1°	0.7°
C30	C36	C35	CL37	179.2°	179.6°
C30	C36	C35	H35	179.9°	179.7°
CL32	C31	C33	C34	180.0°	180.0°
CL32	C31	C33	H33	0.0°	0.0°
C31	C33	C34	H33	180.0°	180.0°
C31	C33	C34	C35	0.0°	0.0°
C31	C33	C34	H34	180.0°	180.0°
C33	C34	C35	H34	180.0°	180.0°
C33	C34	C35	C36	0.2°	0.3°
C33	C34	C35	H35	179.8°	180.0°
H33	C33	C34	C35	180.0°	180.0°
H33	C33	C34	H34	0.0°	0.0°
C34	C35	C36	H35	180.0°	179.7°
C34	C35	C36	CL37	179.3°	179.7°
H34	C34	C35	C36	179.8°	179.7°
H34	C34	C35	H35	0.2°	0.0°
H35	C35	C36	CL37	0.7°	0.0°

Definition date:	2010-10-18
Last modified:	2011-08-26
Release status:	REL
Processing site:	RCSB
Derived from:	3P89