0MN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.45Å
O1	C2	sing	1.36Å	1.39Å
C2	C22	doub	1.39Å	1.41Å	Aromatic
C2	C3	sing	1.39Å	1.41Å	Aromatic
C22	C6	sing	1.39Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.42Å	Aromatic
C6	O2	sing	1.36Å	1.39Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
O3	C8	doub	1.21Å	1.29Å
O2	C7	sing	1.43Å	1.46Å
C4	C5	sing	1.38Å	1.42Å	Aromatic
C8	C7	sing	1.51Å	1.48Å
C8	N1	sing	1.35Å	1.32Å
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	C9	sing	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.40Å	1.41Å	Aromatic
N1	C9	sing	1.40Å	1.35Å
C17	C16	doub	1.41Å	1.41Å	Aromatic
C17	C18	sing	1.36Å	1.41Å	Aromatic
N2	C16	sing	1.34Å	1.40Å	Aromatic
N2	C15	doub	1.29Å	1.37Å	Aromatic
C9	C10	doub	1.39Å	1.43Å	Aromatic
C16	C21	sing	1.40Å	1.43Å	Aromatic
C12	C15	sing	1.48Å	1.40Å
C12	C11	doub	1.40Å	1.37Å	Aromatic
C18	C19	doub	1.39Å	1.40Å	Aromatic
C15	S	sing	1.76Å	1.77Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
C21	S	sing	1.76Å	1.65Å	Aromatic
C21	C20	doub	1.39Å	1.41Å	Aromatic
C19	C20	sing	1.38Å	1.42Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.08Å	1.08Å
C22	H6	sing	1.08Å	1.08Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
N1	H10	sing	0.97Å	1.00Å
C14	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C10	H14	sing	1.08Å	1.08Å
C20	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å
C18	H17	sing	1.08Å	1.08Å
C17	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	120.8°	117.0°
O1	C1	H7	109.5°	109.4°
O1	C1	H8	109.5°	109.5°
O1	C1	H9	109.4°	109.5°
O1	C2	C22	115.7°	120.0°
O1	C2	C3	121.7°	120.0°
C22	C2	C3	122.6°	120.0°
C2	C22	C6	121.3°	119.9°
C2	C22	H6	119.3°	120.1°
C2	C3	C4	114.8°	120.0°
C2	C3	H5	122.6°	120.0°
C22	C6	O2	119.0°	120.0°
C22	C6	C5	117.8°	119.9°
C6	C22	H6	119.4°	120.0°
C3	C4	C5	122.2°	120.1°
C3	C4	H4	118.9°	119.9°
C4	C3	H5	122.6°	120.0°
O2	C6	C5	123.0°	120.0°
C6	O2	C7	119.9°	117.0°
C6	C5	C4	120.9°	120.0°
C6	C5	H3	119.6°	120.0°
O3	C8	C7	121.5°	120.0°
O3	C8	N1	125.5°	120.0°
O2	C7	C8	108.6°	109.5°
O2	C7	H1	109.7°	109.4°
O2	C7	H2	109.7°	109.5°
C4	C5	H3	119.5°	120.0°
C5	C4	H4	118.9°	119.9°
C7	C8	N1	112.9°	120.0°
C8	C7	H1	109.7°	109.5°
C8	C7	H2	109.7°	109.5°
C8	N1	C9	127.2°	120.0°
C8	N1	H10	116.4°	120.0°
C13	C14	C9	116.4°	120.1°
C14	C13	C12	124.3°	119.9°
C13	C14	H11	121.8°	119.9°
C14	C13	H12	117.8°	120.1°
C14	C9	N1	122.5°	119.9°
C14	C9	C10	119.6°	120.1°
C9	C14	H11	121.8°	120.0°
C13	C12	C15	118.6°	120.1°
C13	C12	C11	119.8°	119.8°
C12	C13	H12	117.9°	120.0°
N1	C9	C10	117.8°	119.9°
C9	N1	H10	116.4°	120.0°
C16	C17	C18	121.3°	120.5°
C17	C16	N2	130.6°	128.8°
C17	C16	C21	118.5°	118.4°
C16	C17	H18	119.3°	119.7°
C17	C18	C19	118.8°	120.8°
C17	C18	H17	120.6°	119.6°
C18	C17	H18	119.3°	119.8°
C16	N2	C15	114.3°	117.9°
N2	C16	C21	110.9°	112.9°
N2	C15	C12	128.9°	124.8°
N2	C15	S	109.5°	110.4°
C9	C10	C11	122.7°	120.1°
C9	C10	H14	118.6°	119.9°
C16	C21	S	112.8°	108.4°
C16	C21	C20	121.2°	120.3°
C15	C12	C11	121.6°	120.1°
C12	C15	S	121.6°	124.8°
C12	C11	C10	117.0°	119.9°
C12	C11	H13	121.5°	120.0°
C18	C19	C20	121.6°	120.0°
C18	C19	H16	119.2°	120.0°
C19	C18	H17	120.6°	119.6°
C15	S	C21	92.4°	90.4°
C10	C11	H13	121.5°	120.0°
C11	C10	H14	118.7°	120.0°
S	C21	C20	126.0°	131.3°
C21	C20	C19	118.5°	120.1°
C21	C20	H15	120.7°	120.0°
C19	C20	H15	120.7°	119.9°
C20	C19	H16	119.2°	120.0°
H1	C7	H2	109.4°	109.5°
H7	C1	H8	109.5°	109.5°
H7	C1	H9	109.5°	109.5°
H8	C1	H9	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C22	176.6°	180.0°
C1	O1	C2	C3	6.0°	0.5°
O1	C1	H7	H8	120.0°	120.0°
O1	C1	H7	H9	120.0°	120.0°
O1	C1	H8	H9	119.9°	120.0°
O1	C2	C22	C3	177.4°	179.5°
O1	C2	C22	C6	176.3°	180.0°
O1	C2	C3	C4	178.2°	179.7°
O1	C2	C3	H5	1.8°	0.3°
O1	C2	C22	H6	3.7°	0.3°
C2	O1	C1	H7	180.0°	60.0°
C2	O1	C1	H8	60.0°	60.0°
C2	O1	C1	H9	60.0°	180.0°
C2	C22	C6	H6	180.0°	179.7°
C22	C2	C3	C4	1.0°	0.2°
C2	C22	C6	O2	179.5°	179.7°
C2	C22	C6	C5	5.5°	0.5°
C22	C2	C3	H5	179.0°	179.7°
C3	C2	C22	C6	1.1°	0.5°
C2	C3	C4	H5	180.0°	180.0°
C2	C3	C4	C5	1.5°	0.1°
C2	C3	C4	H4	178.5°	179.9°
C3	C2	C22	H6	178.9°	179.7°
C22	C6	O2	C5	174.7°	179.8°
C22	C6	O2	C7	165.5°	179.7°
C22	C6	C5	C4	7.9°	0.2°
C22	C6	C5	H3	172.1°	179.7°
C3	C4	C5	C6	6.1°	0.1°
C3	C4	C5	H4	180.0°	179.8°
C3	C4	C5	H3	173.9°	180.0°
O2	C6	C5	C4	177.3°	180.0°
C6	O2	C7	C8	163.9°	180.0°
C6	O2	C7	H1	76.2°	60.0°
C6	O2	C7	H2	44.0°	60.0°
O2	C6	C5	H3	2.6°	0.1°
O2	C6	C22	H6	0.5°	0.0°
C5	C6	O2	C7	9.3°	0.1°
C6	C5	C4	H3	180.0°	179.9°
C6	C5	C4	H4	173.9°	179.9°
C5	C6	C22	H6	174.5°	179.8°
O3	C8	C7	O2	2.5°	0.0°
O3	C8	C7	N1	175.9°	179.7°
O3	C8	N1	C9	30.3°	4.6°
O3	C8	C7	H1	122.4°	119.9°
O3	C8	C7	H2	117.4°	120.0°
O3	C8	N1	H10	149.7°	175.4°
O2	C7	C8	H1	119.9°	120.0°
O2	C7	C8	H2	119.9°	120.0°
O2	C7	C8	N1	173.4°	179.7°
O2	C7	H1	H2	120.3°	120.0°
C5	C4	C3	H5	178.5°	179.9°
C7	C8	N1	C9	154.0°	175.1°
C8	C7	H1	H2	120.4°	120.0°
C7	C8	N1	H10	26.0°	4.9°
C8	N1	C9	C14	23.0°	35.4°
C8	N1	C9	H10	180.0°	180.0°
C8	N1	C9	C10	158.3°	144.9°
N1	C8	C7	H1	53.5°	59.7°
N1	C8	C7	H2	66.7°	60.3°
C13	C14	C9	H11	180.0°	179.9°
C14	C13	C12	H12	180.0°	179.9°
C13	C14	C9	N1	178.3°	180.0°
C13	C14	C9	C10	3.0°	0.2°
C14	C13	C12	C15	178.8°	179.9°
C14	C13	C12	C11	0.5°	0.1°
C9	C14	C13	C12	2.9°	0.1°
C14	C9	N1	C10	178.7°	179.7°
C14	C9	C10	C11	0.9°	0.5°
C14	C9	N1	H10	157.0°	144.7°
C9	C14	C13	H12	177.1°	180.0°
C14	C9	C10	H14	179.1°	179.7°
C13	C12	C15	N2	2.3°	0.3°
C13	C12	C15	C11	178.3°	180.0°
C13	C12	C15	S	176.7°	179.9°
C13	C12	C11	C10	1.7°	0.2°
C12	C13	C14	H11	177.1°	180.0°
C13	C12	C11	H13	178.2°	180.0°
N1	C9	C10	C11	179.7°	179.7°
N1	C9	C14	H11	1.7°	0.0°
N1	C9	C10	H14	0.4°	0.0°
C16	C17	C18	H18	180.0°	179.8°
C17	C16	N2	C21	177.4°	179.7°
C17	C16	N2	C15	179.3°	179.9°
C16	C17	C18	C19	1.5°	0.2°
C17	C16	C21	S	176.8°	179.9°
C17	C16	C21	C20	0.8°	0.0°
C16	C17	C18	H17	178.5°	179.9°
C18	C17	C16	N2	179.0°	179.8°
C18	C17	C16	C21	1.7°	0.1°
C17	C18	C19	H17	180.0°	179.9°
C17	C18	C19	C20	0.2°	0.1°
C17	C18	C19	H16	179.8°	180.0°
C16	N2	C15	C12	177.2°	179.8°
C16	N2	C15	S	3.7°	0.4°
N2	C16	C21	S	1.0°	0.2°
N2	C16	C21	C20	178.6°	179.7°
N2	C16	C17	H18	1.0°	0.3°
C15	N2	C16	C21	1.9°	0.4°
N2	C15	C12	S	178.9°	179.8°
N2	C15	C12	C11	176.1°	179.7°
N2	C15	S	C21	3.6°	0.2°
C9	C10	C11	C12	1.5°	0.5°
C9	C10	C11	H14	180.0°	179.7°
C10	C9	N1	H10	21.7°	35.1°
C10	C9	C14	H11	177.0°	179.7°
C9	C10	C11	H13	178.4°	179.7°
C16	C21	S	C15	2.6°	0.0°
C16	C21	S	C20	177.5°	180.0°
C16	C21	C20	C19	0.3°	0.1°
C16	C21	C20	H15	179.7°	180.0°
C21	C16	C17	H18	178.2°	180.0°
C15	C12	C11	C10	176.6°	179.7°
C12	C15	S	C21	177.3°	180.0°
C15	C12	C13	H12	1.2°	0.0°
C15	C12	C11	H13	3.5°	0.0°
C11	C12	C15	S	5.0°	0.0°
C12	C11	C10	H13	180.0°	179.7°
C11	C12	C13	H12	179.5°	180.0°
C12	C11	C10	H14	178.4°	179.7°
C18	C19	C20	C21	0.6°	0.1°
C18	C19	C20	H16	180.0°	180.0°
C18	C19	C20	H15	179.3°	179.9°
C19	C18	C17	H18	178.5°	180.0°
C15	S	C21	C20	179.9°	179.9°
S	C21	C20	C19	177.6°	180.0°
S	C21	C20	H15	2.4°	0.1°
C21	C20	C19	H15	180.0°	179.9°
C21	C20	C19	H16	179.4°	179.9°
C20	C19	C18	H17	179.7°	180.0°
H3	C5	C4	H4	6.1°	0.2°
H4	C4	C3	H5	1.5°	0.1°
H7	C1	H8	H9	120.0°	120.0°
H11	C14	C13	H12	2.9°	0.1°
H13	C11	C10	H14	1.6°	0.0°
H15	C20	C19	H16	0.7°	0.0°
H16	C19	C18	H17	0.3°	0.0°
H17	C18	C17	H18	1.5°	0.0°

Definition date:	2012-03-02
Last modified:	2013-04-03
Release status:	REL
Processing site:	RCSB
Derived from:	4DW6