0SU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	O22	sing	1.43Å	1.43Å
C21	C20	sing	1.53Å	1.53Å
C20	N19	sing	1.46Å	1.47Å
N19	C18	sing	1.35Å	1.38Å
O23	C18	doub	1.22Å	1.21Å
C18	N17	sing	1.35Å	1.39Å
N17	C10	sing	1.40Å	1.43Å
C10	C11	doub	1.36Å	1.38Å	Aromatic
C10	N7	sing	1.36Å	1.35Å	Aromatic
C6	C5	doub	1.38Å	1.39Å	Aromatic
C6	C4	sing	1.39Å	1.40Å	Aromatic
C5	C3	sing	1.38Å	1.40Å	Aromatic
C11	C9	sing	1.40Å	1.37Å	Aromatic
N7	C4	sing	1.40Å	1.48Å
N7	N8	sing	1.40Å	1.26Å	Aromatic
C15	C12	sing	1.53Å	1.54Å
C4	C2	doub	1.39Å	1.39Å	Aromatic
C9	N8	doub	1.31Å	1.34Å	Aromatic
C9	C12	sing	1.51Å	1.53Å
C3	C16	sing	1.51Å	1.51Å
C3	C1	doub	1.38Å	1.39Å	Aromatic
C12	C14	sing	1.53Å	1.53Å
C12	C13	sing	1.53Å	1.53Å
C2	C1	sing	1.38Å	1.39Å	Aromatic
N19	H1	sing	0.97Å	1.00Å
C20	H2	sing	1.09Å	1.10Å
C20	H3	sing	1.09Å	1.10Å
C21	H4	sing	1.09Å	1.10Å
C21	H5	sing	1.09Å	1.10Å
O22	H6	sing	0.97Å	0.95Å
N17	H7	sing	0.97Å	1.00Å
C11	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C13	H17	sing	1.09Å	1.10Å
C2	H18	sing	1.08Å	1.08Å
C6	H19	sing	1.08Å	1.08Å
C5	H20	sing	1.08Å	1.08Å
C16	H21	sing	1.09Å	1.10Å
C16	H22	sing	1.09Å	1.10Å
C16	H23	sing	1.09Å	1.10Å
C1	H24	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O22	C21	C20	112.5°	109.4°
O22	C21	H4	108.7°	109.5°
O22	C21	H5	108.7°	109.5°
C21	O22	H6	109.5°	114.0°
C21	C20	N19	110.8°	109.4°
C21	C20	H2	109.2°	109.5°
C21	C20	H3	109.1°	109.5°
C20	C21	H4	108.7°	109.4°
C20	C21	H5	108.7°	109.5°
C20	N19	C18	126.5°	120.0°
C20	N19	H1	116.8°	120.0°
N19	C20	H2	109.2°	109.5°
N19	C20	H3	109.1°	109.5°
N19	C18	O23	120.1°	120.0°
N19	C18	N17	116.4°	120.0°
C18	N19	H1	116.7°	120.0°
O23	C18	N17	123.5°	120.0°
C18	N17	C10	126.7°	120.0°
C18	N17	H7	116.6°	120.0°
N17	C10	C11	129.1°	126.2°
N17	C10	N7	124.9°	126.3°
C10	N17	H7	116.6°	120.0°
C11	C10	N7	105.9°	107.5°
C10	C11	C9	105.9°	107.8°
C10	C11	H8	127.1°	126.1°
C10	N7	C4	129.7°	126.1°
C10	N7	N8	110.9°	107.8°
C5	C6	C4	120.5°	119.9°
C6	C5	C3	119.8°	120.1°
C5	C6	H19	119.7°	120.1°
C6	C5	H20	120.1°	120.0°
C6	C4	N7	121.7°	120.1°
C6	C4	C2	119.2°	119.8°
C4	C6	H19	119.7°	120.0°
C5	C3	C16	120.6°	120.0°
C5	C3	C1	119.8°	120.1°
C3	C5	H20	120.1°	119.9°
C11	C9	N8	107.1°	108.5°
C11	C9	C12	128.5°	125.7°
C9	C11	H8	127.1°	126.1°
C4	N7	N8	119.3°	126.1°
N7	C4	C2	118.9°	120.1°
N7	N8	C9	110.1°	108.4°
C15	C12	C9	109.7°	109.5°
C15	C12	C14	108.7°	109.5°
C15	C12	C13	109.0°	109.5°
C12	C15	H9	109.5°	109.5°
C12	C15	H10	109.4°	109.5°
C12	C15	H11	109.5°	109.4°
C4	C2	C1	120.3°	119.9°
C4	C2	H18	119.8°	120.0°
N8	C9	C12	124.3°	125.7°
C9	C12	C14	110.7°	109.4°
C9	C12	C13	108.7°	109.5°
C16	C3	C1	119.6°	119.9°
C3	C16	H21	109.5°	109.4°
C3	C16	H22	109.5°	109.5°
C3	C16	H23	109.5°	109.5°
C3	C1	C2	120.3°	120.1°
C3	C1	H24	119.8°	120.0°
C14	C12	C13	110.1°	109.5°
C12	C14	H12	109.5°	109.5°
C12	C14	H13	109.5°	109.5°
C12	C14	H14	109.5°	109.5°
C12	C13	H15	109.5°	109.5°
C12	C13	H16	109.4°	109.5°
C12	C13	H17	109.5°	109.5°
C1	C2	H18	119.9°	120.1°
C2	C1	H24	119.8°	119.9°
H2	C20	H3	109.5°	109.5°
H4	C21	H5	109.5°	109.5°
H9	C15	H10	109.5°	109.5°
H9	C15	H11	109.5°	109.5°
H10	C15	H11	109.5°	109.4°
H12	C14	H13	109.5°	109.4°
H12	C14	H14	109.5°	109.5°
H13	C14	H14	109.5°	109.4°
H15	C13	H16	109.5°	109.5°
H15	C13	H17	109.5°	109.5°
H16	C13	H17	109.4°	109.4°
H21	C16	H22	109.4°	109.4°
H21	C16	H23	109.5°	109.5°
H22	C16	H23	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O22	C21	C20	H4	120.5°	120.0°
O22	C21	C20	H5	120.4°	120.1°
O22	C21	C20	N19	4.3°	65.0°
O22	C21	C20	H2	124.5°	54.9°
O22	C21	C20	H3	115.9°	175.0°
O22	C21	H4	H5	118.6°	120.1°
C21	C20	N19	H2	120.2°	120.0°
C21	C20	N19	H3	120.2°	120.0°
C21	C20	N19	C18	131.1°	180.0°
C21	C20	N19	H1	49.0°	0.0°
C21	C20	H2	H3	119.4°	120.0°
C20	C21	H4	H5	118.6°	120.0°
C20	C21	O22	H6	180.0°	180.0°
C20	N19	C18	H1	180.0°	180.0°
C20	N19	C18	O23	0.9°	0.0°
C20	N19	C18	N17	179.3°	179.7°
N19	C20	H2	H3	119.4°	120.0°
N19	C20	C21	H4	116.2°	175.0°
N19	C20	C21	H5	124.7°	55.0°
N19	C18	O23	N17	178.2°	179.7°
N19	C18	N17	C10	177.4°	179.7°
C18	N19	C20	H2	10.8°	60.0°
C18	N19	C20	H3	108.8°	60.0°
N19	C18	N17	H7	2.6°	0.4°
O23	C18	N17	C10	4.3°	0.0°
O23	C18	N19	H1	179.1°	180.0°
O23	C18	N17	H7	175.7°	180.0°
C18	N17	C10	H7	180.0°	179.9°
C18	N17	C10	C11	17.0°	0.0°
C18	N17	C10	N7	160.5°	179.6°
N17	C18	N19	H1	0.7°	0.3°
N17	C10	C11	N7	177.9°	179.7°
N17	C10	C11	C9	177.2°	180.0°
N17	C10	N7	C4	0.8°	0.1°
N17	C10	N7	N8	176.8°	179.8°
N17	C10	C11	H8	2.8°	0.0°
C10	C11	C9	H8	180.0°	180.0°
C11	C10	N7	C4	178.8°	179.8°
C11	C10	N7	N8	1.2°	0.5°
C10	C11	C9	N8	0.1°	0.0°
C10	C11	C9	C12	179.5°	180.0°
C11	C10	N17	H7	163.0°	179.9°
C10	N7	C4	C6	47.0°	35.4°
N7	C10	C11	C9	0.7°	0.3°
C10	N7	C4	N8	177.5°	179.7°
C10	N7	C4	C2	136.6°	145.0°
C10	N7	N8	C9	1.1°	0.5°
N7	C10	N17	H7	19.5°	0.3°
N7	C10	C11	H8	179.3°	179.7°
C5	C6	C4	H19	180.0°	180.0°
C6	C5	C3	H20	180.0°	179.9°
C5	C6	C4	N7	178.0°	179.9°
C5	C6	C4	C2	1.6°	0.2°
C6	C5	C3	C16	179.6°	180.0°
C6	C5	C3	C1	0.3°	0.3°
C4	C6	C5	C3	0.7°	0.1°
C6	C4	N7	C2	176.4°	179.6°
C6	C4	N7	N8	130.5°	144.9°
C6	C4	C2	C1	1.4°	0.3°
C6	C4	C2	H18	178.6°	179.8°
C4	C6	C5	H20	179.3°	179.9°
C5	C3	C16	C1	179.9°	179.7°
C5	C3	C1	C2	0.5°	0.2°
C3	C5	C6	H19	179.3°	180.0°
C5	C3	C16	H21	90.0°	90.0°
C5	C3	C16	H22	150.0°	150.0°
C5	C3	C16	H23	30.0°	30.0°
C5	C3	C1	H24	179.5°	179.7°
C11	C9	N8	N7	0.6°	0.3°
C11	C9	C12	C15	56.2°	44.9°
C11	C9	N8	C12	179.7°	180.0°
C11	C9	C12	C14	63.8°	75.0°
C11	C9	C12	C13	175.2°	165.0°
C4	N7	N8	C9	179.1°	179.8°
N7	C4	C2	C1	177.9°	180.0°
N7	C4	C2	H18	2.1°	0.1°
N7	C4	C6	H19	2.0°	0.1°
N8	N7	C4	C2	45.9°	34.7°
N7	N8	C9	C12	179.7°	179.7°
C15	C12	C9	N8	123.4°	135.0°
C15	C12	C9	C14	120.0°	120.0°
C15	C12	C9	C13	119.0°	120.0°
C15	C12	C14	C13	119.3°	120.0°
C12	C15	H9	H10	120.0°	120.0°
C12	C15	H9	H11	120.0°	120.0°
C12	C15	H10	H11	120.0°	119.9°
C15	C12	C14	H12	180.0°	180.0°
C15	C12	C14	H13	60.0°	60.0°
C15	C12	C14	H14	60.0°	59.9°
C15	C12	C13	H15	180.0°	60.0°
C15	C12	C13	H16	60.0°	60.0°
C15	C12	C13	H17	60.0°	180.0°
C4	C2	C1	C3	0.4°	0.1°
C4	C2	C1	H18	180.0°	179.9°
C2	C4	C6	H19	178.4°	179.7°
C4	C2	C1	H24	179.6°	180.0°
N8	C9	C12	C14	116.7°	105.0°
N8	C9	C12	C13	4.3°	15.0°
N8	C9	C11	H8	179.9°	180.0°
C9	C12	C14	C13	120.2°	120.0°
C12	C9	C11	H8	0.5°	0.0°
C9	C12	C15	H9	180.0°	60.0°
C9	C12	C15	H10	60.0°	180.0°
C9	C12	C15	H11	60.0°	60.1°
C9	C12	C14	H12	59.4°	60.1°
C9	C12	C14	H13	179.4°	180.0°
C9	C12	C14	H14	60.6°	60.0°
C9	C12	C13	H15	60.5°	60.0°
C9	C12	C13	H16	59.5°	179.9°
C9	C12	C13	H17	179.5°	60.0°
C16	C3	C1	C2	179.4°	180.0°
C16	C3	C5	H20	0.4°	0.1°
C3	C16	H21	H22	120.0°	120.0°
C3	C16	H21	H23	120.0°	120.0°
C3	C16	H22	H23	120.0°	120.0°
C16	C3	C1	H24	0.5°	0.1°
C3	C1	C2	H24	180.0°	179.9°
C3	C1	C2	H18	179.6°	180.0°
C1	C3	C5	H20	179.6°	179.8°
C1	C3	C16	H21	90.0°	90.2°
C1	C3	C16	H22	30.0°	29.7°
C1	C3	C16	H23	150.0°	149.8°
C14	C12	C15	H9	58.8°	59.9°
C14	C12	C15	H10	178.8°	60.1°
C14	C12	C15	H11	61.2°	180.0°
C12	C14	H12	H13	120.0°	120.0°
C12	C14	H12	H14	120.0°	120.1°
C12	C14	H13	H14	120.0°	120.0°
C14	C12	C13	H15	60.9°	180.0°
C14	C12	C13	H16	179.1°	60.0°
C14	C12	C13	H17	59.1°	60.0°
C13	C12	C15	H9	61.1°	180.0°
C13	C12	C15	H10	58.9°	60.0°
C13	C12	C15	H11	178.9°	60.0°
C13	C12	C14	H12	60.8°	59.9°
C13	C12	C14	H13	59.3°	60.0°
C13	C12	C14	H14	179.2°	180.0°
C12	C13	H15	H16	120.0°	120.0°
C12	C13	H15	H17	120.0°	120.0°
C12	C13	H16	H17	119.9°	120.0°
H1	N19	C20	H2	169.2°	120.0°
H1	N19	C20	H3	71.2°	120.0°
H2	C20	C21	H4	4.0°	65.0°
H2	C20	C21	H5	115.1°	175.0°
H3	C20	C21	H4	123.6°	55.1°
H3	C20	C21	H5	4.6°	64.9°
H4	C21	O22	H6	59.5°	60.1°
H5	C21	O22	H6	59.6°	60.0°
H9	C15	H10	H11	120.0°	120.0°
H12	C14	H13	H14	120.0°	120.0°
H15	C13	H16	H17	120.0°	120.0°
H18	C2	C1	H24	0.4°	0.1°
H19	C6	C5	H20	0.7°	0.1°
H21	C16	H22	H23	120.0°	120.0°

Release date:	2013-05-01
Definition date:	2012-05-24
Last modified:	2013-04-26
Release status:	REL
Processing site:	RCSB
Derived from:	4F7J