1S8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C26	C25	doub	1.38Å	1.38Å	Aromatic
C26	C27	sing	1.38Å	1.38Å	Aromatic
C25	C24	sing	1.40Å	1.38Å	Aromatic
C27	C28	doub	1.38Å	1.38Å	Aromatic
C34	C35	doub	1.38Å	1.38Å	Aromatic
C34	C33	sing	1.38Å	1.38Å	Aromatic
C35	C36	sing	1.38Å	1.38Å	Aromatic
C33	C32	doub	1.38Å	1.38Å	Aromatic
C24	C22	sing	1.48Å	1.47Å
C24	C29	doub	1.40Å	1.38Å	Aromatic
O23	C22	doub	1.22Å	1.22Å
C28	C29	sing	1.38Å	1.38Å	Aromatic
C36	C31	doub	1.38Å	1.38Å	Aromatic
C32	C31	sing	1.38Å	1.38Å	Aromatic
C22	N21	sing	1.35Å	1.38Å
C31	C30	sing	1.51Å	1.50Å
C30	C11	sing	1.51Å	1.50Å
N21	C18	sing	1.40Å	1.41Å
C19	C18	doub	1.39Å	1.38Å	Aromatic
C19	C20	sing	1.38Å	1.38Å	Aromatic
C18	C17	sing	1.39Å	1.38Å	Aromatic
C11	N12	doub	1.32Å	1.34Å	Aromatic
C11	N10	sing	1.31Å	1.34Å	Aromatic
C20	C15	doub	1.39Å	1.38Å	Aromatic
N12	C13	sing	1.33Å	1.34Å	Aromatic
N10	C6	doub	1.34Å	1.34Å	Aromatic
C17	C16	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.39Å	1.38Å	Aromatic
C15	N14	sing	1.40Å	1.41Å
C13	N14	sing	1.38Å	1.41Å
C13	C5	doub	1.41Å	1.39Å	Aromatic
C6	C5	sing	1.42Å	1.39Å	Aromatic
C6	C7	sing	1.40Å	1.38Å	Aromatic
C5	C4	sing	1.40Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.37Å	1.39Å	Aromatic
C8	C3	sing	1.40Å	1.38Å	Aromatic
C8	O9	sing	1.36Å	1.38Å
C3	O2	sing	1.36Å	1.39Å
O2	C1	sing	1.43Å	1.42Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
O9	H6	sing	0.97Å	0.95Å
N14	H7	sing	0.97Å	1.00Å
C16	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
N21	H12	sing	0.97Å	1.00Å
C25	H13	sing	1.08Å	1.08Å
C26	H14	sing	1.08Å	1.08Å
C27	H15	sing	1.08Å	1.08Å
C28	H16	sing	1.08Å	1.08Å
C29	H17	sing	1.08Å	1.08Å
C30	H18	sing	1.09Å	1.10Å
C30	H19	sing	1.09Å	1.10Å
C32	H20	sing	1.08Å	1.08Å
C33	H21	sing	1.08Å	1.08Å
C34	H22	sing	1.08Å	1.08Å
C35	H23	sing	1.08Å	1.08Å
C36	H24	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C25	C26	C27	120.1°	120.1°
C26	C25	C24	119.2°	119.9°
C26	C25	H13	120.4°	120.1°
C25	C26	H14	120.0°	119.9°
C26	C27	C28	120.4°	120.3°
C27	C26	H14	120.0°	120.0°
C26	C27	H15	119.8°	119.8°
C25	C24	C22	118.9°	120.2°
C25	C24	C29	121.1°	119.7°
C24	C25	H13	120.4°	120.1°
C27	C28	C29	119.8°	120.1°
C28	C27	H15	119.8°	119.8°
C27	C28	H16	120.1°	120.0°
C35	C34	C33	119.6°	120.1°
C34	C35	C36	120.5°	120.0°
C35	C34	H22	120.2°	120.0°
C34	C35	H23	119.7°	120.0°
C34	C33	C32	119.9°	120.0°
C34	C33	H21	120.0°	120.1°
C33	C34	H22	120.2°	120.0°
C35	C36	C31	120.1°	120.0°
C36	C35	H23	119.8°	120.0°
C35	C36	H24	120.0°	120.0°
C33	C32	C31	120.8°	119.9°
C33	C32	H20	119.6°	120.1°
C32	C33	H21	120.1°	119.9°
C22	C24	C29	119.9°	120.1°
C24	C22	O23	118.7°	120.0°
C24	C22	N21	115.4°	120.0°
C24	C29	C28	119.5°	119.8°
C24	C29	H17	120.3°	120.1°
O23	C22	N21	126.0°	119.9°
C29	C28	H16	120.1°	119.9°
C28	C29	H17	120.3°	120.0°
C36	C31	C32	119.2°	120.0°
C36	C31	C30	120.0°	120.0°
C31	C36	H24	119.9°	119.9°
C32	C31	C30	120.8°	120.0°
C31	C32	H20	119.6°	120.0°
C22	N21	C18	120.1°	120.1°
C22	N21	H12	120.0°	120.0°
C31	C30	C11	117.5°	109.5°
C31	C30	H18	107.4°	109.5°
C31	C30	H19	107.4°	109.5°
C30	C11	N12	119.0°	118.6°
C30	C11	N10	116.1°	118.5°
C11	C30	H18	107.4°	109.5°
C11	C30	H19	107.4°	109.5°
N21	C18	C19	120.7°	120.0°
N21	C18	C17	120.0°	119.9°
C18	N21	H12	119.9°	120.0°
C18	C19	C20	119.7°	120.0°
C19	C18	C17	119.3°	120.0°
C18	C19	H10	120.1°	120.0°
C19	C20	C15	121.5°	120.0°
C20	C19	H10	120.1°	120.0°
C19	C20	H11	119.2°	120.0°
C18	C17	C16	120.3°	119.9°
C18	C17	H9	119.8°	120.0°
N12	C11	N10	125.0°	122.9°
C11	N12	C13	117.9°	121.5°
C11	N10	C6	117.1°	120.4°
C20	C15	C16	118.0°	120.0°
C20	C15	N14	122.4°	120.0°
C15	C20	H11	119.3°	120.0°
N12	C13	N14	118.1°	120.9°
N12	C13	C5	121.1°	118.2°
N10	C6	C5	121.9°	118.7°
N10	C6	C7	119.5°	121.8°
C17	C16	C15	121.1°	120.0°
C17	C16	H8	119.4°	120.0°
C16	C17	H9	119.9°	120.0°
C16	C15	N14	119.6°	120.0°
C15	C16	H8	119.4°	120.0°
C15	N14	C13	122.3°	120.0°
C15	N14	H7	118.9°	120.0°
N14	C13	C5	120.8°	120.9°
C13	N14	H7	118.9°	120.0°
C13	C5	C6	117.0°	118.2°
C13	C5	C4	122.6°	121.9°
C5	C6	C7	118.6°	119.5°
C6	C5	C4	120.4°	119.9°
C6	C7	C8	121.1°	119.5°
C6	C7	H5	119.5°	120.3°
C5	C4	C3	120.2°	119.7°
C5	C4	H4	119.9°	120.2°
C7	C8	C3	120.5°	120.7°
C7	C8	O9	120.0°	119.6°
C8	C7	H5	119.5°	120.2°
C4	C3	C8	119.3°	120.7°
C4	C3	O2	124.7°	119.6°
C3	C4	H4	119.9°	120.1°
C3	C8	O9	119.5°	119.6°
C8	C3	O2	116.1°	119.6°
C8	O9	H6	109.5°	114.0°
C3	O2	C1	110.2°	117.0°
O2	C1	H1	109.5°	109.5°
O2	C1	H2	109.4°	109.4°
O2	C1	H3	109.5°	109.4°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H18	C30	H19	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C25	C26	C27	H14	180.0°	180.0°
C26	C25	C24	H13	180.0°	179.9°
C25	C26	C27	C28	0.2°	0.1°
C26	C25	C24	C22	179.7°	180.0°
C26	C25	C24	C29	0.2°	0.3°
C25	C26	C27	H15	179.8°	180.0°
C27	C26	C25	C24	0.1°	0.1°
C26	C27	C28	H15	180.0°	179.9°
C26	C27	C28	C29	0.0°	0.3°
C27	C26	C25	H13	179.9°	180.0°
C26	C27	C28	H16	180.0°	180.0°
C25	C24	C22	C29	179.5°	179.6°
C25	C24	C22	O23	49.7°	179.7°
C25	C24	C29	C28	0.4°	0.6°
C25	C24	C22	N21	130.4°	0.3°
C24	C25	C26	H14	179.9°	180.0°
C25	C24	C29	H17	179.6°	179.7°
C27	C28	C29	C24	0.3°	0.6°
C27	C28	C29	H16	180.0°	179.7°
C28	C27	C26	H14	179.8°	180.0°
C27	C28	C29	H17	179.7°	179.7°
C35	C34	C33	H22	180.0°	179.7°
C34	C35	C36	H23	180.0°	179.7°
C35	C34	C33	C32	0.0°	0.0°
C34	C35	C36	C31	0.3°	0.6°
C35	C34	C33	H21	180.0°	180.0°
C34	C35	C36	H24	179.7°	180.0°
C33	C34	C35	C36	0.0°	0.3°
C34	C33	C32	H21	180.0°	180.0°
C34	C33	C32	C31	0.3°	0.0°
C34	C33	C32	H20	179.7°	180.0°
C33	C34	C35	H23	180.0°	180.0°
C35	C36	C31	H24	180.0°	179.4°
C35	C36	C31	C32	0.6°	0.6°
C35	C36	C31	C30	179.8°	179.7°
C36	C35	C34	H22	180.0°	180.0°
C33	C32	C31	C36	0.6°	0.3°
C33	C32	C31	H20	180.0°	180.0°
C33	C32	C31	C30	179.8°	179.9°
C32	C33	C34	H22	180.0°	179.8°
C24	C22	O23	N21	179.9°	180.0°
C22	C24	C29	C28	179.8°	179.8°
C24	C22	N21	C18	162.1°	175.7°
C24	C22	N21	H12	17.9°	4.3°
C22	C24	C25	H13	0.3°	0.1°
C22	C24	C29	H17	0.2°	0.1°
C29	C24	C22	O23	129.8°	0.1°
C24	C29	C28	H17	180.0°	179.7°
C29	C24	C22	N21	50.2°	180.0°
C29	C24	C25	H13	179.8°	179.7°
C24	C29	C28	H16	179.7°	179.7°
O23	C22	N21	C18	17.8°	4.3°
O23	C22	N21	H12	162.1°	175.7°
C29	C28	C27	H15	180.0°	179.7°
C36	C31	C32	C30	179.2°	179.7°
C36	C31	C30	C11	103.7°	90.3°
C36	C31	C30	H18	135.1°	149.7°
C36	C31	C30	H19	17.4°	29.8°
C36	C31	C32	H20	179.4°	179.7°
C31	C36	C35	H23	179.7°	179.7°
C32	C31	C30	C11	77.0°	90.0°
C32	C31	C30	H18	44.1°	30.0°
C32	C31	C30	H19	161.8°	150.0°
C31	C32	C33	H21	179.7°	180.0°
C32	C31	C36	H24	179.4°	180.0°
C22	N21	C18	H12	180.0°	180.0°
C22	N21	C18	C19	68.8°	144.8°
C22	N21	C18	C17	111.6°	35.2°
C31	C30	C11	H18	121.1°	120.0°
C31	C30	C11	H19	121.1°	120.0°
C31	C30	C11	N12	14.6°	90.0°
C31	C30	C11	N10	165.4°	90.0°
C31	C30	H18	H19	116.3°	120.0°
C30	C31	C32	H20	0.2°	0.0°
C30	C31	C36	H24	0.2°	0.3°
C30	C11	N12	N10	179.9°	179.9°
C30	C11	N12	C13	179.8°	180.0°
C30	C11	N10	C6	179.7°	179.9°
C11	C30	H18	H19	116.4°	120.0°
N21	C18	C19	C17	179.7°	180.0°
N21	C18	C19	C20	179.9°	179.7°
N21	C18	C17	C16	179.9°	180.0°
N21	C18	C17	H9	0.0°	0.0°
N21	C18	C19	H10	0.2°	0.1°
C18	C19	C20	H10	180.0°	179.7°
C18	C19	C20	C15	0.3°	0.6°
C19	C18	C17	C16	0.3°	0.0°
C19	C18	C17	H9	179.7°	180.0°
C18	C19	C20	H11	179.8°	180.0°
C19	C18	N21	H12	111.2°	35.2°
C20	C19	C18	C17	0.5°	0.3°
C19	C20	C15	H11	180.0°	179.4°
C19	C20	C15	C16	0.2°	0.5°
C19	C20	C15	N14	179.6°	179.7°
C18	C17	C16	H9	180.0°	179.9°
C18	C17	C16	C15	0.1°	0.1°
C18	C17	C16	H8	179.9°	180.0°
C17	C18	C19	H10	179.5°	179.9°
C17	C18	N21	H12	68.4°	144.8°
N12	C11	N10	C6	0.2°	0.0°
C11	N12	C13	N14	179.8°	180.0°
C11	N12	C13	C5	0.1°	0.0°
N12	C11	C30	H18	135.8°	150.0°
N12	C11	C30	H19	106.5°	30.0°
N10	C11	N12	C13	0.1°	0.0°
C11	N10	C6	C5	0.1°	0.1°
C11	N10	C6	C7	179.9°	180.0°
N10	C11	C30	H18	44.3°	30.1°
N10	C11	C30	H19	73.4°	150.0°
C20	C15	C16	C17	0.4°	0.2°
C20	C15	C16	N14	179.7°	179.8°
C20	C15	N14	C13	36.8°	145.2°
C20	C15	N14	H7	143.2°	34.8°
C20	C15	C16	H8	179.7°	179.7°
C15	C20	C19	H10	179.7°	179.8°
N12	C13	N14	C15	10.9°	4.4°
N12	C13	N14	C5	179.9°	180.0°
N12	C13	C5	C6	0.2°	0.0°
N12	C13	C5	C4	179.8°	180.0°
N12	C13	N14	H7	169.0°	175.7°
N10	C6	C5	C13	0.1°	0.1°
N10	C6	C5	C7	179.8°	179.9°
N10	C6	C5	C4	179.9°	179.9°
N10	C6	C7	C8	180.0°	179.8°
N10	C6	C7	H5	0.0°	0.1°
C17	C16	C15	H8	180.0°	180.0°
C17	C16	C15	N14	179.4°	180.0°
C16	C15	N14	C13	142.9°	35.0°
C16	C15	N14	H7	37.0°	145.0°
C15	C16	C17	H9	179.9°	180.0°
C16	C15	C20	H11	179.8°	180.0°
C15	N14	C13	H7	180.0°	180.0°
C15	N14	C13	C5	168.9°	175.7°
N14	C15	C16	H8	0.6°	0.0°
N14	C15	C20	H11	0.5°	0.3°
N14	C13	C5	C6	179.7°	180.0°
N14	C13	C5	C4	0.3°	0.0°
C13	C5	C6	C4	180.0°	180.0°
C13	C5	C6	C7	179.7°	180.0°
C13	C5	C4	C3	179.8°	180.0°
C13	C5	C4	H4	0.2°	0.0°
C5	C13	N14	H7	11.1°	4.3°
C5	C6	C7	C8	0.2°	0.3°
C6	C5	C4	C3	0.2°	0.0°
C6	C5	C4	H4	179.8°	180.0°
C5	C6	C7	H5	179.8°	180.0°
C7	C6	C5	C4	0.3°	0.1°
C6	C7	C8	H5	180.0°	179.7°
C6	C7	C8	C3	0.3°	0.6°
C6	C7	C8	O9	179.8°	180.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C8	0.7°	0.3°
C5	C4	C3	O2	179.9°	180.0°
C7	C8	C3	C4	0.8°	0.6°
C7	C8	C3	O9	179.9°	179.4°
C7	C8	C3	O2	179.9°	179.7°
C7	C8	O9	H6	180.0°	90.1°
C4	C3	C8	O2	179.3°	179.7°
C4	C3	C8	O9	179.3°	180.0°
C4	C3	O2	C1	38.4°	0.0°
C8	C3	O2	C1	142.4°	179.7°
C8	C3	C4	H4	179.3°	179.7°
C3	C8	C7	H5	179.6°	179.7°
C3	C8	O9	H6	0.1°	90.5°
O9	C8	C3	O2	0.1°	0.3°
O9	C8	C7	H5	0.3°	0.3°
C3	O2	C1	H1	180.0°	180.0°
C3	O2	C1	H2	60.0°	60.0°
C3	O2	C1	H3	60.0°	60.0°
O2	C3	C4	H4	0.1°	0.0°
O2	C1	H1	H2	120.0°	120.0°
O2	C1	H1	H3	120.0°	120.0°
O2	C1	H2	H3	120.0°	120.0°
H1	C1	H2	H3	120.0°	120.0°
H8	C16	C17	H9	0.1°	0.0°
H10	C19	C20	H11	0.3°	0.3°
H13	C25	C26	H14	0.1°	0.0°
H14	C26	C27	H15	0.2°	0.1°
H15	C27	C28	H16	0.0°	0.1°
H16	C28	C29	H17	0.3°	0.0°
H20	C32	C33	H21	0.3°	0.0°
H21	C33	C34	H22	0.0°	0.3°
H22	C34	C35	H23	0.0°	0.2°
H23	C35	C36	H24	0.3°	0.3°

Release date:	2014-10-15
Definition date:	2013-05-17
Last modified:	2014-10-10
Release status:	REL
Processing site:	RCSB
Derived from:	4KNR