332

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	O10	sing	1.42Å	1.46Å
C9	C11	sing	1.53Å	1.56Å
O10	C3	sing	1.37Å	1.36Å
C3	C4	doub	1.37Å	1.35Å	Aromatic
C3	C2	sing	1.38Å	1.43Å	Aromatic
C4	C6	sing	1.47Å	1.49Å
C4	S5	sing	1.75Å	1.74Å	Aromatic
C6	N23	sing	1.38Å	1.33Å
C6	N7	doub	1.32Å	1.32Å
N7	C11	sing	1.46Å	1.51Å
C8	C11	sing	1.53Å	1.62Å
C8	O12	sing	1.43Å	1.44Å
O12	C13	sing	1.36Å	1.43Å
C13	C18	doub	1.39Å	1.44Å	Aromatic
C13	C14	sing	1.39Å	1.46Å	Aromatic
C18	C17	sing	1.38Å	1.44Å	Aromatic
C17	C16	doub	1.39Å	1.43Å	Aromatic
C16	C22	sing	1.51Å	1.54Å
C16	C15	sing	1.38Å	1.45Å	Aromatic
C22	C21	sing	1.53Å	1.58Å
C21	N20	sing	1.47Å	1.50Å
N20	C19	sing	1.47Å	1.49Å
C19	C15	sing	1.51Å	1.53Å
C15	C14	doub	1.39Å	1.40Å	Aromatic
S5	C1	sing	1.71Å	1.76Å	Aromatic
C1	C2	doub	1.33Å	1.30Å	Aromatic
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
N23	HN23	sing	0.97Å	1.00Å
N23	HN2A	sing	0.97Å	1.00Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C21	H21	sing	1.09Å	1.10Å
C21	H21A	sing	1.09Å	1.10Å
N20	HN20	sing	1.01Å	1.00Å
C19	H19	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
C14	H14	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O10	C9	C11	117.4°	110.6°
C9	O10	C3	123.7°	116.7°
O10	C9	H9	106.9°	109.2°
O10	C9	H9A	105.1°	109.2°
C9	C11	N7	114.0°	113.5°
C9	C11	C8	107.8°	108.7°
C11	C9	H9	107.0°	109.3°
C11	C9	H9A	105.1°	109.3°
C9	C11	H11	109.6°	108.7°
O10	C3	C4	127.7°	121.4°
O10	C3	C2	117.2°	126.5°
C4	C3	C2	115.1°	112.1°
C3	C4	C6	132.5°	121.9°
C3	C4	S5	110.2°	109.9°
C3	C2	C1	111.1°	115.4°
C3	C2	H2	124.4°	122.3°
C6	C4	S5	117.3°	128.2°
C4	C6	N23	117.2°	121.2°
C4	C6	N7	127.0°	117.6°
C4	S5	C1	89.5°	91.4°
N23	C6	N7	115.7°	121.2°
C6	N23	HN23	108.2°	120.0°
C6	N23	HN2A	125.9°	120.0°
C6	N7	C11	121.7°	119.2°
N7	C11	C8	115.1°	108.7°
N7	C11	H11	101.4°	108.7°
C11	C8	O12	114.1°	109.5°
C11	C8	H8	107.9°	109.5°
C11	C8	H8A	106.9°	109.5°
C8	C11	H11	108.5°	108.5°
C8	O12	C13	116.5°	117.1°
O12	C8	H8	108.0°	109.5°
O12	C8	H8A	106.9°	109.4°
O12	C13	C18	119.2°	120.1°
O12	C13	C14	122.7°	120.2°
C18	C13	C14	118.1°	119.8°
C13	C18	C17	120.0°	119.7°
C13	C18	H18	120.0°	120.1°
C13	C14	C15	121.9°	120.3°
C13	C14	H14	119.0°	119.8°
C18	C17	C16	120.6°	120.4°
C17	C18	H18	120.0°	120.1°
C18	C17	H17	119.7°	119.8°
C17	C16	C22	119.2°	118.4°
C17	C16	C15	119.5°	120.0°
C16	C17	H17	119.7°	119.8°
C22	C16	C15	121.3°	121.6°
C16	C22	C21	113.2°	109.9°
C16	C22	H22	108.2°	109.3°
C16	C22	H22A	107.4°	109.4°
C16	C15	C19	120.6°	121.8°
C16	C15	C14	119.8°	119.8°
C22	C21	N20	111.8°	108.5°
C21	C22	H22	108.2°	109.4°
C21	C22	H22A	107.4°	109.4°
C22	C21	H21	108.7°	109.6°
C22	C21	H21A	108.2°	109.6°
C21	N20	C19	112.0°	110.2°
N20	C21	H21	108.7°	109.6°
N20	C21	H21A	108.2°	109.7°
C21	N20	HN20	108.6°	111.0°
N20	C19	C15	109.1°	110.5°
C19	N20	HN20	108.6°	111.0°
N20	C19	H19	109.6°	109.3°
N20	C19	H19A	109.7°	109.3°
C19	C15	C14	119.5°	118.4°
C15	C19	H19	109.6°	109.3°
C15	C19	H19A	109.7°	109.3°
C15	C14	H14	119.1°	119.9°
S5	C1	C2	114.1°	111.1°
S5	C1	H1	123.0°	124.4°
C2	C1	H1	122.9°	124.4°
C1	C2	H2	124.4°	122.3°
H9	C9	H9A	115.9°	109.2°
HN23	N23	HN2A	125.9°	120.0°
H8	C8	H8A	113.2°	109.4°
H22	C22	H22A	112.5°	109.3°
H21	C21	H21A	111.2°	109.8°
H19	C19	H19A	109.2°	109.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O10	C9	C11	H9	120.0°	120.3°
O10	C9	C11	H9A	116.3°	120.3°
C9	O10	C3	C4	0.2°	69.6°
C9	O10	C3	C2	179.8°	110.0°
O10	C9	C11	N7	75.5°	45.2°
O10	C9	C11	C8	53.7°	166.3°
O10	C9	H9	H9A	116.7°	119.4°
O10	C9	C11	H11	171.6°	75.8°
C11	C9	O10	C3	42.4°	42.0°
C9	C11	N7	C6	50.0°	77.7°
C9	C11	N7	C8	125.4°	121.0°
C9	C11	N7	H11	117.7°	121.1°
C9	C11	C8	H11	118.7°	118.0°
C9	C11	C8	O12	179.7°	175.0°
C11	C9	H9	H9A	116.8°	119.5°
C9	C11	C8	H8	59.7°	54.9°
C9	C11	C8	H8A	62.4°	65.0°
O10	C3	C4	C2	179.6°	179.6°
O10	C3	C4	C6	0.6°	2.1°
O10	C3	C4	S5	179.7°	178.2°
O10	C3	C2	C1	179.9°	178.4°
C3	O10	C9	H9	77.6°	78.4°
C3	O10	C9	H9A	158.7°	162.3°
O10	C3	C2	H2	0.1°	1.6°
C3	C4	C6	S5	179.7°	179.6°
C3	C4	C6	N23	159.0°	134.7°
C3	C4	C6	N7	21.4°	45.2°
C3	C4	S5	C1	0.7°	1.0°
C4	C3	C2	C1	0.2°	1.2°
C4	C3	C2	H2	179.8°	178.8°
C2	C3	C4	C6	179.0°	178.3°
C2	C3	C4	S5	0.6°	1.4°
C3	C2	C1	S5	0.4°	0.4°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	H1	179.6°	179.6°
C4	C6	N23	N7	179.6°	179.9°
C4	C6	N7	C11	0.3°	8.9°
C6	C4	S5	C1	179.0°	178.6°
C4	C6	N23	HN23	180.0°	0.1°
C4	C6	N23	HN2A	0.0°	180.0°
S5	C4	C6	N23	21.4°	44.9°
S5	C4	C6	N7	158.2°	135.1°
C4	S5	C1	C2	0.6°	0.4°
C4	S5	C1	H1	179.4°	179.6°
N23	C6	N7	C11	179.9°	171.2°
C6	N23	HN23	HN2A	180.0°	179.9°
C6	N7	C11	C8	75.5°	161.3°
N7	C6	N23	HN23	0.3°	180.0°
N7	C6	N23	HN2A	179.6°	0.1°
C6	N7	C11	H11	167.7°	43.4°
N7	C11	C8	H11	112.7°	118.0°
N7	C11	C8	O12	51.8°	61.0°
N7	C11	C9	H9	44.5°	165.5°
N7	C11	C9	H9A	168.2°	75.0°
N7	C11	C8	H8	171.8°	178.9°
N7	C11	C8	H8A	66.2°	59.0°
C11	C8	O12	H8	120.0°	120.1°
C11	C8	O12	H8A	118.0°	120.0°
C11	C8	O12	C13	86.4°	180.0°
C8	C11	C9	H9	173.6°	73.4°
C8	C11	C9	H9A	62.6°	46.0°
C11	C8	H8	H8A	118.1°	120.0°
C8	O12	C13	C18	164.1°	0.0°
C8	O12	C13	C14	16.2°	179.8°
O12	C8	H8	H8A	118.1°	119.9°
O12	C8	C11	H11	61.0°	57.0°
O12	C13	C18	C14	179.7°	179.7°
O12	C13	C18	C17	179.7°	179.9°
O12	C13	C14	C15	179.6°	179.7°
C13	O12	C8	H8	33.6°	59.9°
C13	O12	C8	H8A	155.6°	60.0°
O12	C13	C18	H18	0.3°	0.1°
O12	C13	C14	H14	0.4°	0.0°
C13	C18	C17	H18	180.0°	180.0°
C13	C18	C17	C16	0.1°	0.0°
C18	C13	C14	C15	0.1°	0.5°
C13	C18	C17	H17	179.9°	179.9°
C18	C13	C14	H14	179.9°	179.7°
C14	C13	C18	C17	0.0°	0.3°
C13	C14	C15	C16	0.0°	0.4°
C13	C14	C15	C19	179.8°	180.0°
C13	C14	C15	H14	180.0°	179.8°
C14	C13	C18	H18	180.0°	179.7°
C18	C17	C16	H17	180.0°	179.9°
C18	C17	C16	C22	179.8°	179.8°
C18	C17	C16	C15	0.1°	0.1°
C17	C16	C22	C15	180.0°	179.9°
C17	C16	C22	C21	179.6°	163.2°
C17	C16	C15	C19	179.9°	179.7°
C17	C16	C15	C14	0.1°	0.1°
C16	C17	C18	H18	179.9°	179.9°
C17	C16	C22	H22	59.7°	76.6°
C17	C16	C22	H22A	62.0°	43.1°
C16	C22	C21	H22	120.0°	120.1°
C16	C22	C21	H22A	118.4°	120.2°
C16	C22	C21	N20	30.3°	50.4°
C22	C16	C15	C19	0.1°	0.4°
C22	C16	C15	C14	179.9°	180.0°
C22	C16	C17	H17	0.2°	0.1°
C16	C22	H22	H22A	118.5°	119.7°
C16	C22	C21	H21	89.7°	170.1°
C16	C22	C21	H21A	149.3°	69.3°
C15	C16	C22	C21	0.4°	16.9°
C16	C15	C19	N20	29.0°	17.5°
C16	C15	C19	C14	179.8°	179.6°
C15	C16	C17	H17	179.8°	180.0°
C15	C16	C22	H22	120.4°	103.2°
C15	C16	C22	H22A	118.0°	137.1°
C16	C15	C19	H19	91.0°	137.8°
C16	C15	C19	H19A	149.1°	102.8°
C16	C15	C14	H14	179.9°	179.8°
C22	C21	N20	H21	120.0°	119.7°
C22	C21	N20	H21A	119.0°	119.7°
C22	C21	N20	C19	62.9°	71.3°
C21	C22	H22	H22A	118.5°	119.8°
C22	C21	H21	H21A	119.1°	120.5°
C22	C21	N20	HN20	177.1°	52.1°
C21	N20	C19	HN20	120.0°	123.4°
C21	N20	C19	C15	60.8°	52.5°
N20	C21	C22	H22	150.3°	69.6°
N20	C21	C22	H22A	88.1°	170.6°
N20	C21	H21	H21A	119.1°	120.5°
C21	N20	C19	H19	59.2°	172.8°
C21	N20	C19	H19A	179.1°	67.8°
N20	C19	C15	H19	120.0°	120.3°
N20	C19	C15	H19A	120.1°	120.3°
N20	C19	C15	C14	150.8°	162.9°
C19	N20	C21	H21	57.1°	169.0°
C19	N20	C21	H21A	178.1°	48.4°
N20	C19	H19	H19A	120.1°	119.5°
C15	C19	N20	HN20	179.3°	70.9°
C15	C19	H19	H19A	120.1°	119.5°
C19	C15	C14	H14	0.2°	0.2°
C14	C15	C19	H19	89.2°	42.6°
C14	C15	C19	H19A	30.7°	76.8°
S5	C1	C2	H1	180.0°	180.0°
S5	C1	C2	H2	179.6°	179.6°
H9	C9	C11	H11	68.4°	44.4°
H9A	C9	C11	H11	55.3°	163.9°
H8	C8	C11	H11	59.0°	63.0°
H8A	C8	C11	H11	178.9°	177.0°
H18	C18	C17	H17	0.2°	0.1°
H22	C22	C21	H21	30.3°	50.0°
H22	C22	C21	H21A	90.7°	170.6°
H22A	C22	C21	H21	151.9°	69.7°
H22A	C22	C21	H21A	31.0°	50.9°
H21	C21	N20	HN20	62.9°	67.6°
H21A	C21	N20	HN20	58.1°	171.8°
HN20	N20	C19	H19	60.7°	49.4°
HN20	N20	C19	H19A	59.1°	168.8°
H1	C1	C2	H2	0.4°	0.4°

Definition date:	2008-09-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3EBF