1O1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C28	C3	sing	1.51Å	1.49Å
C22	C23	doub	1.38Å	1.44Å	Aromatic
C22	C21	sing	1.39Å	1.44Å	Aromatic
C23	C24	sing	1.40Å	1.45Å	Aromatic
C3	C4	doub	1.38Å	1.42Å	Aromatic
C3	C2	sing	1.38Å	1.43Å	Aromatic
C4	C5	sing	1.38Å	1.42Å	Aromatic
O20	C21	sing	1.36Å	1.46Å
O20	C14	sing	1.36Å	1.39Å
O30	C27	doub	1.21Å	1.34Å
C21	C26	doub	1.39Å	1.46Å	Aromatic
C2	C1	doub	1.38Å	1.42Å	Aromatic
C24	C27	sing	1.47Å	1.38Å
C24	C25	doub	1.40Å	1.45Å	Aromatic
C27	O29	sing	1.35Å	1.24Å
C14	C13	doub	1.38Å	1.43Å	Aromatic
C14	C15	sing	1.39Å	1.43Å	Aromatic
C13	C12	sing	1.40Å	1.43Å	Aromatic
C26	C25	sing	1.38Å	1.43Å	Aromatic
C5	C6	doub	1.38Å	1.43Å	Aromatic
C1	C6	sing	1.38Å	1.42Å	Aromatic
C15	C16	doub	1.38Å	1.42Å	Aromatic
O18	C17	doub	1.22Å	1.35Å
C12	C17	sing	1.47Å	1.49Å
C12	C11	doub	1.40Å	1.45Å	Aromatic
C6	S7	sing	1.76Å	1.79Å
C17	O19	sing	1.35Å	1.22Å
C16	C11	sing	1.39Å	1.43Å	Aromatic
C11	N10	sing	1.39Å	1.46Å
N10	S7	sing	1.66Å	1.75Å
S7	O8	doub	1.42Å	1.47Å
S7	O9	doub	1.42Å	1.46Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
N10	H5	sing	0.97Å	1.00Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
O19	H9	sing	0.97Å	0.95Å
C22	H10	sing	1.08Å	1.08Å
C23	H11	sing	1.08Å	1.08Å
C25	H12	sing	1.08Å	1.08Å
C26	H13	sing	1.08Å	1.08Å
C28	H14	sing	1.09Å	1.10Å
C28	H15	sing	1.09Å	1.10Å
C28	H16	sing	1.09Å	1.10Å
O29	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C28	C3	C4	120.1°	120.0°
C28	C3	C2	120.1°	120.0°
C3	C28	H14	109.5°	109.5°
C3	C28	H15	109.5°	109.4°
C3	C28	H16	109.5°	109.5°
C23	C22	C21	119.9°	120.1°
C22	C23	C24	120.2°	119.9°
C23	C22	H10	120.1°	120.0°
C22	C23	H11	119.9°	120.1°
C22	C21	O20	119.8°	119.9°
C22	C21	C26	119.9°	120.1°
C21	C22	H10	120.1°	119.9°
C23	C24	C27	120.9°	120.1°
C23	C24	C25	119.6°	119.8°
C24	C23	H11	119.9°	120.1°
C4	C3	C2	119.7°	120.0°
C3	C4	C5	120.2°	120.0°
C3	C4	H3	119.9°	120.0°
C3	C2	C1	120.7°	120.0°
C3	C2	H2	119.6°	120.0°
C4	C5	C6	119.6°	120.0°
C5	C4	H3	119.9°	120.0°
C4	C5	H4	120.2°	120.0°
C21	O20	C14	114.4°	118.0°
O20	C21	C26	120.2°	119.9°
O20	C14	C13	112.7°	119.9°
O20	C14	C15	128.5°	119.8°
O30	C27	C24	112.2°	120.0°
O30	C27	O29	122.1°	120.0°
C21	C26	C25	120.1°	120.1°
C21	C26	H13	120.0°	119.9°
C2	C1	C6	119.1°	120.0°
C2	C1	H1	120.4°	120.0°
C1	C2	H2	119.7°	120.0°
C27	C24	C25	119.5°	120.1°
C24	C27	O29	125.7°	120.0°
C24	C25	C26	120.3°	119.9°
C24	C25	H12	119.9°	120.1°
C27	O29	H17	109.5°	116.9°
C13	C14	C15	118.8°	120.3°
C14	C13	C12	121.3°	119.8°
C14	C13	H6	119.3°	120.1°
C14	C15	C16	120.6°	120.4°
C14	C15	H7	119.7°	119.8°
C13	C12	C17	120.2°	120.1°
C13	C12	C11	119.1°	119.6°
C12	C13	H6	119.3°	120.1°
C26	C25	H12	119.8°	120.0°
C25	C26	H13	119.9°	120.0°
C5	C6	C1	120.6°	120.0°
C5	C6	S7	119.8°	120.0°
C6	C5	H4	120.1°	120.0°
C1	C6	S7	119.6°	120.0°
C6	C1	H1	120.5°	120.0°
C15	C16	C11	121.1°	120.1°
C16	C15	H7	119.7°	119.8°
C15	C16	H8	119.4°	120.0°
O18	C17	C12	114.4°	119.9°
O18	C17	O19	120.9°	120.0°
C17	C12	C11	120.6°	120.2°
C12	C17	O19	124.7°	120.0°
C12	C11	C16	119.0°	119.8°
C12	C11	N10	121.6°	120.1°
C6	S7	N10	106.1°	107.2°
C6	S7	O8	108.1°	106.4°
C6	S7	O9	104.8°	106.4°
C17	O19	H9	109.5°	117.0°
C16	C11	N10	119.4°	120.1°
C11	C16	H8	119.5°	119.9°
C11	N10	S7	121.6°	120.0°
C11	N10	H5	106.4°	120.0°
N10	S7	O8	110.9°	106.4°
N10	S7	O9	108.0°	106.4°
S7	N10	H5	106.4°	120.0°
O8	S7	O9	118.1°	123.2°
H14	C28	H15	109.5°	109.5°
H14	C28	H16	109.4°	109.5°
H15	C28	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C28	C3	C4	C2	179.9°	180.0°
C28	C3	C4	C5	179.9°	180.0°
C28	C3	C2	C1	180.0°	180.0°
C28	C3	C2	H2	0.0°	0.0°
C28	C3	C4	H3	0.2°	0.1°
C3	C28	H14	H15	120.0°	120.0°
C3	C28	H14	H16	120.0°	120.0°
C3	C28	H15	H16	120.0°	120.0°
C23	C22	C21	H10	180.0°	180.0°
C22	C23	C24	H11	180.0°	179.9°
C23	C22	C21	O20	179.8°	180.0°
C23	C22	C21	C26	0.1°	0.3°
C22	C23	C24	C27	179.5°	180.0°
C22	C23	C24	C25	0.1°	0.0°
C21	C22	C23	C24	0.1°	0.0°
C22	C21	O20	C26	179.6°	179.7°
C22	C21	O20	C14	103.5°	176.2°
C22	C21	C26	C25	0.2°	0.6°
C21	C22	C23	H11	179.9°	180.0°
C22	C21	C26	H13	179.8°	179.7°
C23	C24	C27	O30	41.6°	0.1°
C23	C24	C27	C25	179.4°	180.0°
C23	C24	C27	O29	138.0°	180.0°
C23	C24	C25	C26	0.0°	0.3°
C24	C23	C22	H10	179.9°	179.9°
C23	C24	C25	H12	180.0°	180.0°
C3	C4	C5	H3	180.0°	179.9°
C4	C3	C2	C1	0.1°	0.1°
C3	C4	C5	C6	0.4°	0.0°
C4	C3	C2	H2	179.9°	180.0°
C3	C4	C5	H4	179.6°	180.0°
C4	C3	C28	H14	90.0°	90.0°
C4	C3	C28	H15	150.0°	150.0°
C4	C3	C28	H16	30.0°	30.0°
C2	C3	C4	C5	0.2°	0.1°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C6	0.2°	0.0°
C3	C2	C1	H1	179.8°	179.8°
C2	C3	C4	H3	179.8°	179.9°
C2	C3	C28	H14	90.0°	90.0°
C2	C3	C28	H15	30.0°	30.0°
C2	C3	C28	H16	150.1°	150.0°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C1	0.4°	0.0°
C4	C5	C6	S7	179.9°	179.7°
C21	O20	C14	C13	161.6°	77.4°
C21	O20	C14	C15	17.4°	102.7°
O20	C21	C26	C25	179.9°	179.7°
O20	C21	C22	H10	0.2°	0.0°
O20	C21	C26	H13	0.1°	0.0°
C14	O20	C21	C26	76.9°	4.1°
O20	C14	C13	C15	179.0°	179.9°
O20	C14	C13	C12	178.9°	179.9°
O20	C14	C15	C16	179.5°	179.8°
O20	C14	C13	H6	1.1°	0.1°
O20	C14	C15	H7	0.5°	0.0°
O30	C27	C24	O29	179.6°	180.0°
O30	C27	C24	C25	139.0°	180.0°
O30	C27	O29	H17	0.0°	0.0°
C21	C26	C25	C24	0.2°	0.6°
C21	C26	C25	H13	180.0°	179.6°
C26	C21	C22	H10	179.9°	179.7°
C21	C26	C25	H12	179.8°	179.7°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	H1	180.0°	179.7°
C2	C1	C6	S7	180.0°	179.7°
C27	C24	C25	C26	179.4°	179.7°
C27	C24	C23	H11	0.5°	0.1°
C27	C24	C25	H12	0.6°	0.0°
C24	C27	O29	H17	179.5°	180.0°
C25	C24	C27	O29	41.4°	0.0°
C24	C25	C26	H12	180.0°	179.7°
C25	C24	C23	H11	179.9°	180.0°
C24	C25	C26	H13	179.9°	179.8°
C14	C13	C12	H6	180.0°	180.0°
C13	C14	C15	C16	1.6°	0.3°
C14	C13	C12	C17	179.7°	180.0°
C14	C13	C12	C11	2.3°	0.0°
C13	C14	C15	H7	178.4°	180.0°
C15	C14	C13	C12	2.0°	0.0°
C14	C15	C16	H7	180.0°	179.7°
C14	C15	C16	C11	1.5°	0.5°
C15	C14	C13	H6	177.9°	180.0°
C14	C15	C16	H8	178.5°	180.0°
C13	C12	C17	O18	16.8°	180.0°
C13	C12	C17	C11	178.0°	180.0°
C13	C12	C17	O19	162.9°	0.0°
C13	C12	C11	C16	2.1°	0.3°
C13	C12	C11	N10	179.9°	180.0°
C5	C6	C1	S7	179.7°	179.7°
C5	C6	S7	N10	99.0°	90.3°
C5	C6	S7	O8	20.0°	23.2°
C5	C6	S7	O9	146.8°	156.2°
C5	C6	C1	H1	179.7°	179.7°
C6	C5	C4	H3	179.6°	179.9°
C1	C6	S7	N10	81.3°	90.0°
C1	C6	S7	O8	159.6°	156.5°
C1	C6	S7	O9	32.9°	23.5°
C6	C1	C2	H2	179.8°	180.0°
C1	C6	C5	H4	179.6°	180.0°
C15	C16	C11	C12	1.8°	0.6°
C15	C16	C11	H8	180.0°	179.4°
C15	C16	C11	N10	179.8°	179.8°
O18	C17	C12	O19	179.7°	180.0°
O18	C17	C12	C11	161.3°	0.0°
O18	C17	O19	H9	0.0°	0.0°
C17	C12	C11	C16	179.8°	179.7°
C17	C12	C11	N10	1.9°	0.1°
C17	C12	C13	H6	0.4°	0.0°
C12	C17	O19	H9	179.6°	180.0°
C11	C12	C17	O19	19.1°	180.0°
C12	C11	C16	N10	178.0°	179.7°
C12	C11	N10	S7	135.7°	144.0°
C12	C11	N10	H5	14.0°	36.1°
C11	C12	C13	H6	177.7°	180.0°
C12	C11	C16	H8	178.2°	180.0°
C6	S7	N10	C11	50.6°	61.1°
C6	S7	N10	O8	117.2°	113.5°
C6	S7	N10	O9	111.9°	113.5°
C6	S7	O8	O9	118.6°	123.0°
S7	C6	C1	H1	0.0°	0.0°
S7	C6	C5	H4	0.1°	0.3°
C6	S7	N10	H5	71.0°	118.9°
C16	C11	N10	S7	42.3°	35.7°
C16	C11	N10	H5	164.0°	144.3°
C11	C16	C15	H7	178.5°	179.7°
C11	N10	S7	H5	121.7°	180.0°
C11	N10	S7	O8	66.5°	52.4°
C11	N10	S7	O9	162.6°	174.7°
N10	C11	C16	H8	0.2°	0.4°
N10	S7	O8	O9	125.4°	123.0°
O8	S7	N10	H5	171.8°	127.6°
O9	S7	N10	H5	40.9°	5.4°
H1	C1	C2	H2	0.2°	0.2°
H3	C4	C5	H4	0.4°	0.1°
H7	C15	C16	H8	1.5°	0.3°
H10	C22	C23	H11	0.1°	0.0°
H12	C25	C26	H13	0.2°	0.1°
H14	C28	H15	H16	120.0°	120.0°

Release date:	2013-11-27
Definition date:	2013-04-08
Last modified:	2013-11-22
Release status:	REL
Processing site:	RCSB
Derived from:	4JU3