MR2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.48Å	1.35Å
C1	O1	sing	1.36Å	1.21Å
C1	O2	doub	1.22Å	1.22Å
C2	C3	doub	1.38Å	1.44Å	Aromatic
C2	C11	sing	1.46Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	doub	1.36Å	1.41Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	sing	1.40Å	1.46Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	doub	1.41Å	1.45Å	Aromatic
C6	C11	sing	1.41Å	1.39Å	Aromatic
C7	C8	sing	1.36Å	1.46Å	Aromatic
C7	N1	sing	1.48Å	1.60Å
C8	C9	doub	1.39Å	1.37Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C10	sing	1.36Å	1.50Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.40Å	1.41Å	Aromatic
C10	C12	sing	1.51Å	1.42Å
C12	C13	sing	1.51Å	1.42Å
C12	C19	sing	1.51Å	1.47Å
C12	O1	sing	1.46Å	1.46Å
C13	C14	doub	1.38Å	1.44Å	Aromatic
C13	C18	sing	1.38Å	1.42Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	doub	1.39Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	sing	1.39Å	1.40Å	Aromatic
C16	O3	sing	1.36Å	1.41Å
C17	C18	doub	1.38Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	H18	sing	1.08Å	1.10Å
C19	C20	doub	1.38Å	1.42Å	Aromatic
C19	C24	sing	1.38Å	1.44Å	Aromatic
C20	C21	sing	1.38Å	1.40Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	doub	1.39Å	1.40Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	C23	sing	1.39Å	1.40Å	Aromatic
C22	O4	sing	1.36Å	1.42Å
C23	C24	doub	1.38Å	1.39Å	Aromatic
C23	H23	sing	1.08Å	1.10Å
C24	H24	sing	1.08Å	1.10Å
N1	O5	sing	1.22Å	1.24Å
N1	O6	doub	1.22Å	1.17Å
O3	HO3	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	122.8°	115.5°
C2	C1	O2	116.6°	122.3°
C1	C2	C3	119.0°	123.4°
C1	C2	C11	120.0°	117.4°
O1	C1	O2	120.6°	122.2°
C1	O1	C12	125.2°	118.5°
C3	C2	C11	120.9°	119.2°
C2	C3	C4	119.1°	119.9°
C2	C3	H3	121.7°	120.1°
C2	C11	C6	120.8°	119.0°
C2	C11	C10	118.7°	120.2°
C4	C3	H3	119.2°	120.0°
C3	C4	C5	120.3°	122.1°
C3	C4	H4	119.7°	119.0°
C5	C4	H4	120.0°	118.9°
C4	C5	C6	119.3°	120.8°
C4	C5	H5	118.7°	119.6°
C6	C5	H5	122.0°	119.6°
C5	C6	C7	118.9°	122.4°
C5	C6	C11	119.7°	119.0°
C7	C6	C11	121.1°	118.6°
C6	C7	C8	118.5°	119.4°
C6	C7	N1	122.0°	120.3°
C6	C11	C10	120.4°	120.8°
C8	C7	N1	119.5°	120.3°
C7	C8	C9	120.9°	121.5°
C7	C8	H8	123.0°	119.3°
C7	N1	O5	117.6°	120.0°
C7	N1	O6	115.0°	120.0°
C9	C8	H8	116.2°	119.2°
C8	C9	C10	119.2°	120.8°
C8	C9	H9	116.0°	119.6°
C10	C9	H9	124.8°	119.6°
C9	C10	C11	119.9°	118.9°
C9	C10	C12	119.3°	121.1°
C11	C10	C12	120.2°	120.0°
C10	C12	C13	110.4°	109.3°
C10	C12	C19	114.5°	109.2°
C10	C12	O1	113.1°	110.3°
C13	C12	C19	110.6°	109.4°
C13	C12	O1	104.8°	109.3°
C12	C13	C14	120.6°	119.9°
C12	C13	C18	120.5°	120.0°
C19	C12	O1	102.8°	109.4°
C12	C19	C20	119.3°	120.0°
C12	C19	C24	123.2°	119.9°
C14	C13	C18	118.9°	120.1°
C13	C14	C15	120.9°	120.0°
C13	C14	H14	121.5°	120.0°
C13	C18	C17	119.3°	120.0°
C13	C18	H18	121.9°	119.9°
C15	C14	H14	117.6°	120.0°
C14	C15	C16	118.3°	120.0°
C14	C15	H15	120.3°	120.1°
C16	C15	H15	121.4°	120.0°
C15	C16	C17	121.4°	119.9°
C15	C16	O3	117.6°	120.0°
C17	C16	O3	120.4°	120.1°
C16	C17	C18	120.9°	120.0°
C16	C17	H17	120.4°	120.0°
C16	O3	HO3	117.6°	106.8°
C18	C17	H17	118.8°	120.0°
C17	C18	H18	118.8°	120.0°
C20	C19	C24	117.2°	120.1°
C19	C20	C21	122.1°	120.1°
C19	C20	H20	119.9°	119.9°
C19	C24	C23	119.8°	120.0°
C19	C24	H24	121.9°	120.0°
C21	C20	H20	118.0°	120.0°
C20	C21	C22	119.4°	120.0°
C20	C21	H21	120.1°	120.0°
C22	C21	H21	120.5°	120.1°
C21	C22	C23	120.0°	119.9°
C21	C22	O4	119.6°	120.0°
C23	C22	O4	120.3°	120.1°
C22	C23	C24	121.2°	120.0°
C22	C23	H23	119.8°	120.0°
C22	O4	HO4	119.6°	106.8°
C24	C23	H23	119.0°	120.0°
C23	C24	H24	118.3°	120.0°
O5	N1	O6	127.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O2	178.6°	180.0°
C1	C2	C3	C11	174.8°	180.0°
C1	C2	C3	C4	173.3°	179.6°
C1	C2	C3	H3	6.6°	0.5°
C1	C2	C11	C6	174.2°	178.6°
C1	C2	C11	C10	1.3°	1.2°
C2	C1	O1	C12	1.8°	47.1°
O1	C1	C2	C3	174.2°	159.9°
O1	C1	C2	C11	0.7°	20.1°
C1	O1	C12	C10	0.9°	48.9°
C1	O1	C12	C13	121.2°	71.3°
C1	O1	C12	C19	123.1°	169.0°
O2	C1	C2	C3	7.1°	20.1°
O2	C1	C2	C11	178.0°	159.9°
O2	C1	O1	C12	176.8°	132.8°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	1.0°	0.3°
C2	C3	C4	H4	178.9°	179.7°
C3	C2	C11	C6	0.5°	1.4°
C3	C2	C11	C10	176.1°	178.8°
C11	C2	C3	C4	1.5°	0.4°
C11	C2	C3	H3	178.5°	179.5°
C2	C11	C6	C5	0.9°	1.6°
C2	C11	C6	C7	174.8°	178.1°
C2	C11	C6	C10	175.5°	179.7°
C2	C11	C10	C9	173.3°	177.9°
C2	C11	C10	C12	2.2°	2.8°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.1°
C3	C4	C5	H5	179.6°	179.8°
H3	C3	C4	C5	179.0°	179.8°
H3	C3	C4	H4	1.0°	0.2°
C4	C5	C6	H5	179.9°	179.9°
C4	C5	C6	C7	175.4°	178.8°
C4	C5	C6	C11	1.3°	0.9°
H4	C4	C5	C6	179.7°	179.9°
H4	C4	C5	H5	0.4°	0.1°
C5	C6	C7	C11	174.0°	179.7°
C5	C6	C7	C8	172.7°	179.8°
C5	C6	C7	N1	7.2°	0.2°
C5	C6	C11	C10	174.6°	178.7°
H5	C5	C6	C7	4.6°	1.1°
H5	C5	C6	C11	178.6°	179.2°
C6	C7	C8	N1	179.9°	180.0°
C6	C7	C8	C9	1.7°	0.4°
C6	C7	C8	H8	178.3°	179.7°
C7	C6	C11	C10	0.7°	1.6°
C6	C7	N1	O5	157.3°	142.6°
C6	C7	N1	O6	23.1°	37.4°
C11	C6	C7	C8	1.3°	0.5°
C11	C6	C7	N1	178.9°	179.5°
C6	C11	C10	C9	2.3°	1.9°
C6	C11	C10	C12	173.4°	177.5°
C7	C8	C9	H8	179.9°	179.9°
C7	C8	C9	C10	0.1°	0.2°
C7	C8	C9	H9	179.9°	179.8°
C8	C7	N1	O5	22.6°	37.4°
C8	C7	N1	O6	157.0°	142.6°
N1	C7	C8	C9	178.5°	179.6°
N1	C7	C8	H8	1.6°	0.3°
C7	N1	O5	O6	179.5°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	1.9°	1.0°
C8	C9	C10	C12	173.1°	178.4°
H8	C8	C9	C10	179.8°	179.9°
H8	C8	C9	H9	0.1°	0.1°
C9	C10	C11	C12	171.1°	179.3°
C9	C10	C12	C13	55.2°	84.5°
C9	C10	C12	C19	70.4°	35.1°
C9	C10	C12	O1	172.3°	155.3°
H9	C9	C10	C11	178.1°	179.1°
H9	C9	C10	C12	6.9°	1.6°
C11	C10	C12	C13	115.9°	94.8°
C11	C10	C12	C19	118.4°	145.6°
C11	C10	C12	O1	1.1°	25.4°
C10	C12	C13	C19	127.8°	119.5°
C10	C12	C13	O1	122.1°	120.8°
C10	C12	C19	O1	123.0°	120.8°
C10	C12	C13	C14	30.6°	150.8°
C10	C12	C13	C18	147.7°	29.2°
C10	C12	C19	C20	129.4°	82.7°
C10	C12	C19	C24	57.0°	97.6°
C13	C12	C19	O1	111.4°	119.7°
C12	C13	C14	C18	178.3°	180.0°
C12	C13	C14	C15	174.3°	179.9°
C12	C13	C14	H14	5.7°	0.0°
C12	C13	C18	C17	175.6°	179.7°
C12	C13	C18	H18	4.4°	0.1°
C13	C12	C19	C20	105.1°	36.8°
C13	C12	C19	C24	68.5°	142.9°
C19	C12	C13	C14	158.3°	89.7°
C19	C12	C13	C18	19.9°	90.3°
C12	C19	C20	C24	174.0°	179.7°
C12	C19	C20	C21	179.0°	180.0°
C12	C19	C20	H20	1.0°	0.0°
C12	C19	C24	C23	175.4°	179.8°
C12	C19	C24	H24	4.6°	0.2°
O1	C12	C13	C14	91.5°	30.0°
O1	C12	C13	C18	90.2°	150.0°
O1	C12	C19	C20	6.3°	156.5°
O1	C12	C19	C24	180.0°	23.2°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	6.1°	0.0°
C13	C14	C15	H15	173.9°	179.9°
C14	C13	C18	C17	2.7°	0.3°
C14	C13	C18	H18	177.3°	179.9°
C18	C13	C14	C15	4.0°	0.0°
C18	C13	C14	H14	176.0°	180.0°
C13	C18	C17	C16	3.8°	0.6°
C13	C18	C17	H18	180.0°	179.8°
C13	C18	C17	H17	176.2°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	7.2°	0.3°
C14	C15	C16	O3	163.8°	180.0°
H14	C14	C15	C16	173.9°	180.0°
H14	C14	C15	H15	6.1°	0.0°
C15	C16	C17	O3	170.7°	179.7°
C15	C16	C17	C18	6.2°	0.6°
C15	C16	C17	H17	173.8°	180.0°
C15	C16	O3	HO3	180.0°	90.1°
H15	C15	C16	C17	172.8°	179.8°
H15	C15	C16	O3	16.2°	0.1°
C16	C17	C18	H17	180.0°	179.4°
C16	C17	C18	H18	176.2°	179.6°
C17	C16	O3	HO3	8.9°	90.2°
O3	C16	C17	C18	164.6°	179.7°
O3	C16	C17	H17	15.4°	0.3°
H17	C17	C18	H18	3.8°	0.2°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	C22	2.8°	0.0°
C19	C20	C21	H21	177.2°	180.0°
C20	C19	C24	C23	1.7°	0.5°
C20	C19	C24	H24	178.3°	179.9°
C24	C19	C20	C21	5.0°	0.3°
C24	C19	C20	H20	175.0°	179.7°
C19	C24	C23	C22	3.8°	0.5°
C19	C24	C23	H24	180.0°	179.6°
C19	C24	C23	H23	176.2°	179.8°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	2.8°	0.0°
C20	C21	C22	O4	174.2°	180.0°
H20	C20	C21	C22	177.2°	180.0°
H20	C20	C21	H21	2.8°	0.0°
C21	C22	C23	O4	177.0°	179.9°
C21	C22	C23	C24	6.2°	0.2°
C21	C22	C23	H23	173.9°	180.0°
C21	C22	O4	HO4	180.0°	90.0°
H21	C21	C22	C23	177.1°	180.0°
H21	C21	C22	O4	5.9°	0.1°
C22	C23	C24	H23	180.0°	179.8°
C22	C23	C24	H24	176.2°	180.0°
C23	C22	O4	HO4	3.0°	89.9°
O4	C22	C23	C24	170.8°	179.7°
O4	C22	C23	H23	9.2°	0.1°
H23	C23	C24	H24	3.8°	0.2°

Definition date:	1999-07-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1TSM