0C2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	S1	doub	1.42Å	1.44Å
C24	S1	sing	1.81Å	1.78Å
S1	O4	doub	1.42Å	1.45Å
S1	N3	sing	1.66Å	1.68Å
F2	C13	sing	1.35Å	1.33Å
C4	C13	doub	1.38Å	1.40Å	Aromatic
C4	C3	sing	1.38Å	1.40Å	Aromatic
C13	C9	sing	1.38Å	1.40Å	Aromatic
N3	C20	sing	1.35Å	1.41Å
C3	C12	doub	1.38Å	1.39Å	Aromatic
C9	C25	sing	1.51Å	1.51Å
C9	C5	doub	1.38Å	1.41Å	Aromatic
C25	N1	sing	1.47Å	1.46Å
C20	O2	doub	1.22Å	1.22Å
C20	C14	sing	1.46Å	1.45Å
C12	C5	sing	1.38Å	1.39Å	Aromatic
C12	F1	sing	1.35Å	1.33Å
N1	C14	sing	1.38Å	1.38Å	Aromatic
N1	C10	sing	1.38Å	1.37Å	Aromatic
C14	C7	doub	1.39Å	1.39Å	Aromatic
O1	C19	doub	1.22Å	1.24Å
C19	N2	sing	1.35Å	1.39Å
C19	C18	sing	1.42Å	1.53Å
C10	C2	doub	1.39Å	1.41Å	Aromatic
C10	C6	sing	1.40Å	1.41Å	Aromatic
C7	C18	sing	1.48Å	1.45Å
C7	C6	sing	1.47Å	1.42Å	Aromatic
N2	C17	sing	1.36Å	1.37Å
C2	C1	sing	1.38Å	1.40Å	Aromatic
C18	C16	doub	1.39Å	1.35Å
C6	C11	doub	1.41Å	1.40Å	Aromatic
C17	C15	doub	1.36Å	1.34Å
C16	C15	sing	1.40Å	1.45Å
C1	C8	doub	1.38Å	1.39Å	Aromatic
C11	C8	sing	1.38Å	1.39Å	Aromatic
C11	O5	sing	1.36Å	1.38Å
C8	C22	sing	1.52Å	1.48Å
O5	C21	sing	1.44Å	1.43Å
C22	C21	sing	1.55Å	1.53Å
C22	C23	sing	1.53Å	1.51Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
C21	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.09Å	1.10Å
C22	H12	sing	1.09Å	1.10Å
C23	H13	sing	1.09Å	1.10Å
C23	H14	sing	1.09Å	1.10Å
C23	H15	sing	1.09Å	1.10Å
C24	H16	sing	1.09Å	1.10Å
C24	H17	sing	1.09Å	1.10Å
C24	H18	sing	1.09Å	1.10Å
C25	H19	sing	1.09Å	1.10Å
C25	H20	sing	1.09Å	1.10Å
N3	H21	sing	0.97Å	1.00Å
N2	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	S1	C24	107.6°	110.6°
O3	S1	O4	123.9°	121.0°
O3	S1	N3	109.1°	104.3°
C24	S1	O4	106.1°	110.5°
C24	S1	N3	97.0°	104.4°
S1	C24	H16	109.5°	109.5°
S1	C24	H17	109.5°	109.5°
S1	C24	H18	109.5°	109.4°
O4	S1	N3	109.7°	104.3°
S1	N3	C20	125.5°	120.0°
S1	N3	H21	117.3°	120.0°
F2	C13	C4	118.7°	119.9°
F2	C13	C9	119.6°	120.0°
C13	C4	C3	119.8°	119.9°
C4	C13	C9	121.7°	120.1°
C13	C4	H4	120.1°	120.0°
C4	C3	C12	119.1°	120.0°
C4	C3	H3	120.5°	119.9°
C3	C4	H4	120.1°	120.1°
C13	C9	C25	119.2°	120.0°
C13	C9	C5	117.6°	120.0°
N3	C20	O2	122.0°	120.0°
N3	C20	C14	111.8°	120.0°
C20	N3	H21	117.2°	120.0°
C3	C12	C5	121.2°	120.0°
C3	C12	F1	120.1°	120.0°
C12	C3	H3	120.4°	120.0°
C25	C9	C5	123.2°	120.0°
C9	C25	N1	110.3°	109.5°
C9	C25	H19	109.2°	109.5°
C9	C25	H20	109.3°	109.5°
C9	C5	C12	120.6°	120.0°
C9	C5	H5	119.7°	120.0°
C25	N1	C14	124.7°	125.0°
C25	N1	C10	124.3°	125.0°
N1	C25	H19	109.3°	109.5°
N1	C25	H20	109.2°	109.4°
O2	C20	C14	124.0°	120.0°
C20	C14	N1	124.8°	125.6°
C20	C14	C7	127.6°	125.6°
C5	C12	F1	118.7°	120.0°
C12	C5	H5	119.7°	120.0°
C14	N1	C10	110.9°	110.0°
N1	C14	C7	107.6°	108.9°
N1	C10	C2	130.4°	132.4°
N1	C10	C6	106.4°	108.1°
C14	C7	C18	124.5°	126.8°
C14	C7	C6	107.0°	106.4°
O1	C19	N2	122.0°	120.1°
O1	C19	C18	121.8°	120.1°
N2	C19	C18	116.3°	119.8°
C19	N2	C17	123.8°	121.0°
C19	N2	H9	118.1°	119.5°
C19	C18	C7	118.9°	120.5°
C19	C18	C16	117.2°	118.9°
C2	C10	C6	123.1°	119.5°
C10	C2	C1	118.0°	119.8°
C10	C2	H2	121.0°	120.0°
C10	C6	C7	108.1°	106.6°
C10	C6	C11	116.5°	120.3°
C18	C7	C6	128.5°	126.8°
C7	C18	C16	123.9°	120.6°
C7	C6	C11	135.3°	133.0°
N2	C17	C15	120.7°	121.2°
N2	C17	H8	119.7°	119.4°
C17	N2	H9	118.1°	119.5°
C2	C1	C8	119.4°	120.7°
C2	C1	H1	120.3°	119.6°
C1	C2	H2	121.0°	120.1°
C18	C16	C15	122.3°	119.0°
C18	C16	H7	118.9°	120.5°
C6	C11	C8	121.1°	118.6°
C6	C11	O5	124.8°	130.0°
C17	C15	C16	119.9°	120.2°
C17	C15	H6	120.0°	119.9°
C15	C17	H8	119.6°	119.4°
C16	C15	H6	120.1°	119.9°
C15	C16	H7	118.9°	120.6°
C1	C8	C11	121.8°	121.0°
C1	C8	C22	129.0°	131.9°
C8	C1	H1	120.3°	119.6°
C8	C11	O5	114.1°	111.4°
C11	C8	C22	109.2°	107.1°
C11	O5	C21	104.9°	109.1°
C8	C22	C21	100.8°	102.0°
C8	C22	C23	113.2°	110.9°
C8	C22	H12	110.9°	110.9°
O5	C21	C22	110.8°	102.6°
O5	C21	H10	109.1°	110.8°
O5	C21	H11	109.2°	110.9°
C21	C22	C23	110.9°	110.9°
C22	C21	H10	109.1°	110.8°
C22	C21	H11	109.1°	110.8°
C21	C22	H12	110.2°	110.9°
C23	C22	H12	110.4°	110.9°
C22	C23	H13	109.5°	109.4°
C22	C23	H14	109.4°	109.5°
C22	C23	H15	109.5°	109.5°
H10	C21	H11	109.5°	110.7°
H13	C23	H14	109.5°	109.5°
H13	C23	H15	109.5°	109.5°
H14	C23	H15	109.4°	109.5°
H16	C24	H17	109.5°	109.5°
H16	C24	H18	109.5°	109.4°
H17	C24	H18	109.5°	109.5°
H19	C25	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	S1	C24	O4	134.4°	136.7°
O3	S1	C24	N3	112.6°	111.6°
O3	S1	O4	N3	131.2°	116.7°
O3	S1	N3	C20	147.3°	51.1°
O3	S1	C24	H16	180.0°	51.6°
O3	S1	C24	H17	60.0°	171.6°
O3	S1	C24	H18	60.0°	68.4°
O3	S1	N3	H21	32.7°	128.9°
C24	S1	O4	N3	103.8°	111.7°
C24	S1	N3	C20	101.3°	65.0°
S1	C24	H16	H17	120.0°	120.1°
S1	C24	H16	H18	120.0°	120.0°
S1	C24	H17	H18	120.0°	120.0°
C24	S1	N3	H21	78.7°	115.0°
O4	S1	N3	C20	8.6°	178.9°
O4	S1	C24	H16	45.6°	171.7°
O4	S1	C24	H17	165.6°	51.6°
O4	S1	C24	H18	74.4°	68.4°
O4	S1	N3	H21	171.3°	1.1°
S1	N3	C20	H21	180.0°	180.0°
S1	N3	C20	O2	13.3°	5.8°
S1	N3	C20	C14	177.1°	174.3°
N3	S1	C24	H16	67.4°	60.0°
N3	S1	C24	H17	52.6°	60.0°
N3	S1	C24	H18	172.6°	180.0°
F2	C13	C4	C9	178.6°	180.0°
F2	C13	C4	C3	178.8°	180.0°
F2	C13	C9	C25	1.3°	0.3°
F2	C13	C9	C5	178.6°	179.7°
F2	C13	C4	H4	1.2°	0.1°
C13	C4	C3	H4	180.0°	179.9°
C13	C4	C3	C12	0.4°	0.0°
C4	C13	C9	C25	179.9°	179.7°
C4	C13	C9	C5	0.0°	0.3°
C13	C4	C3	H3	179.7°	179.7°
C3	C4	C13	C9	0.2°	0.0°
C4	C3	C12	H3	180.0°	179.7°
C4	C3	C12	C5	0.4°	0.3°
C4	C3	C12	F1	179.8°	179.7°
C13	C9	C25	C5	179.9°	180.0°
C13	C9	C25	N1	176.0°	109.8°
C13	C9	C5	C12	0.0°	0.6°
C9	C13	C4	H4	179.8°	180.0°
C13	C9	C5	H5	180.0°	180.0°
C13	C9	C25	H19	55.8°	10.2°
C13	C9	C25	H20	63.9°	130.2°
N3	C20	O2	C14	161.8°	179.9°
N3	C20	C14	N1	16.5°	8.8°
N3	C20	C14	C7	166.1°	171.8°
C3	C12	C5	C9	0.2°	0.6°
C3	C12	C5	F1	179.8°	180.0°
C12	C3	C4	H4	179.7°	180.0°
C3	C12	C5	H5	179.8°	180.0°
C9	C25	N1	H19	120.1°	120.0°
C9	C25	N1	H20	120.2°	120.0°
C25	C9	C5	C12	179.9°	179.4°
C9	C25	N1	C14	82.8°	96.4°
C9	C25	N1	C10	93.4°	83.6°
C25	C9	C5	H5	0.1°	0.0°
C9	C25	H19	H20	119.6°	120.0°
C5	C9	C25	N1	3.9°	70.2°
C9	C5	C12	H5	180.0°	179.4°
C9	C5	C12	F1	180.0°	179.4°
C5	C9	C25	H19	124.0°	169.8°
C5	C9	C25	H20	116.2°	49.8°
C25	N1	C14	C20	0.8°	0.3°
C25	N1	C14	C10	176.6°	180.0°
C25	N1	C14	C7	176.9°	179.8°
C25	N1	C10	C2	2.9°	0.1°
C25	N1	C10	C6	175.7°	179.9°
N1	C25	H19	H20	119.6°	120.0°
O2	C20	C14	N1	146.9°	171.3°
O2	C20	C14	C7	30.5°	8.1°
O2	C20	N3	H21	166.7°	174.2°
C20	C14	N1	C7	177.8°	179.5°
C20	C14	N1	C10	177.4°	179.7°
C20	C14	C7	C18	2.3°	0.1°
C20	C14	C7	C6	176.2°	179.7°
C14	C20	N3	H21	3.0°	5.7°
C5	C12	C3	H3	179.7°	180.0°
F1	C12	C3	H3	0.2°	0.0°
F1	C12	C5	H5	0.0°	0.0°
C14	N1	C10	C2	179.5°	179.9°
C14	N1	C10	C6	1.0°	0.2°
N1	C14	C7	C18	180.0°	179.6°
N1	C14	C7	C6	1.5°	0.2°
C14	N1	C25	H19	37.3°	143.6°
C14	N1	C25	H20	157.1°	23.6°
C10	N1	C14	C7	0.3°	0.2°
N1	C10	C2	C6	178.4°	179.9°
N1	C10	C6	C7	1.8°	0.1°
N1	C10	C2	C1	178.8°	179.9°
N1	C10	C6	C11	177.9°	179.5°
N1	C10	C2	H2	1.2°	0.0°
C10	N1	C25	H19	146.5°	36.5°
C10	N1	C25	H20	26.7°	156.5°
C14	C7	C18	C19	53.5°	90.3°
C14	C7	C6	C10	2.1°	0.1°
C14	C7	C18	C6	178.2°	179.7°
C14	C7	C18	C16	126.5°	89.7°
C14	C7	C6	C11	177.6°	179.6°
O1	C19	N2	C18	179.9°	179.6°
O1	C19	C18	C7	0.8°	0.0°
O1	C19	N2	C17	179.1°	180.0°
O1	C19	C18	C16	179.1°	180.0°
O1	C19	N2	H9	0.9°	0.4°
N2	C19	C18	C7	179.3°	179.7°
C19	N2	C17	H9	180.0°	179.6°
N2	C19	C18	C16	0.8°	0.3°
C19	N2	C17	C15	0.1°	0.1°
C19	N2	C17	H8	179.9°	179.9°
C19	C18	C7	C16	179.9°	180.0°
C19	C18	C7	C6	128.2°	90.0°
C18	C19	N2	C17	0.8°	0.4°
C19	C18	C16	C15	0.0°	0.0°
C19	C18	C16	H7	180.0°	180.0°
C18	C19	N2	H9	179.2°	180.0°
C2	C10	C6	C7	179.4°	180.0°
C10	C2	C1	H2	180.0°	179.9°
C2	C10	C6	C11	0.8°	0.4°
C10	C2	C1	C8	1.5°	0.2°
C10	C2	C1	H1	178.5°	179.5°
C10	C6	C7	C18	179.5°	179.7°
C10	C6	C7	C11	179.7°	179.5°
C6	C10	C2	C1	0.4°	0.2°
C10	C6	C11	C8	1.0°	1.1°
C10	C6	C11	O5	178.3°	178.8°
C6	C10	C2	H2	179.6°	179.9°
C18	C7	C6	C11	0.9°	0.2°
C7	C18	C16	C15	179.9°	180.0°
C7	C18	C16	H7	0.1°	0.1°
C6	C7	C18	C16	51.7°	90.0°
C7	C6	C11	C8	179.4°	179.5°
C7	C6	C11	O5	1.3°	0.7°
N2	C17	C15	H8	180.0°	180.0°
N2	C17	C15	C16	0.9°	0.3°
N2	C17	C15	H6	179.1°	180.0°
C2	C1	C8	H1	180.0°	179.8°
C2	C1	C8	C11	1.3°	0.5°
C2	C1	C8	C22	178.6°	179.2°
C18	C16	C15	C17	0.9°	0.3°
C18	C16	C15	H7	180.0°	179.9°
C18	C16	C15	H6	179.1°	180.0°
C6	C11	C8	C1	0.1°	1.1°
C6	C11	C8	O5	179.4°	179.9°
C6	C11	C8	C22	179.9°	178.6°
C6	C11	O5	C21	179.4°	160.7°
C17	C15	C16	H6	180.0°	179.7°
C17	C15	C16	H7	179.1°	179.7°
C15	C17	N2	H9	179.9°	179.7°
C16	C15	C17	H8	179.1°	179.7°
C1	C8	C11	C22	179.9°	179.7°
C1	C8	C11	O5	179.5°	178.8°
C1	C8	C22	C21	179.3°	164.5°
C1	C8	C22	C23	62.2°	46.4°
C8	C1	C2	H2	178.5°	179.9°
C1	C8	C22	H12	62.6°	77.3°
C8	C11	O5	C21	0.0°	19.4°
C11	C8	C22	C21	0.6°	15.1°
C11	C8	C22	C23	117.9°	133.3°
C11	C8	C1	H1	178.7°	179.8°
C11	C8	C22	H12	117.3°	103.0°
O5	C11	C8	C22	0.5°	1.5°
C11	O5	C21	C22	0.4°	27.9°
C11	O5	C21	H10	119.8°	90.4°
C11	O5	C21	H11	120.6°	146.3°
C8	C22	C21	O5	0.6°	25.2°
C8	C22	C21	C23	120.2°	118.2°
C8	C22	C21	H12	117.2°	118.1°
C8	C22	C23	H12	125.1°	123.7°
C22	C8	C1	H1	1.4°	0.6°
C8	C22	C21	H10	119.6°	93.1°
C8	C22	C21	H11	120.9°	143.7°
C8	C22	C23	H13	180.0°	60.0°
C8	C22	C23	H14	60.0°	180.0°
C8	C22	C23	H15	60.0°	60.0°
O5	C21	C22	H10	120.2°	118.3°
O5	C21	C22	H11	120.2°	118.4°
O5	C21	C22	C23	119.6°	143.4°
O5	C21	H10	H11	119.4°	123.5°
O5	C21	C22	H12	117.9°	92.9°
C21	C22	C23	H12	122.4°	123.7°
C22	C21	H10	H11	119.4°	123.3°
C21	C22	C23	H13	67.4°	172.6°
C21	C22	C23	H14	52.6°	67.4°
C21	C22	C23	H15	172.5°	52.6°
C23	C22	C21	H10	120.2°	25.1°
C23	C22	C21	H11	0.6°	98.2°
C22	C23	H13	H14	120.0°	120.0°
C22	C23	H13	H15	120.0°	120.0°
C22	C23	H14	H15	120.0°	120.0°
H1	C1	C2	H2	1.5°	0.4°
H3	C3	C4	H4	0.3°	0.3°
H6	C15	C16	H7	0.9°	0.1°
H6	C15	C17	H8	0.9°	0.0°
H8	C17	N2	H9	0.1°	0.3°
H10	C21	C22	H12	2.3°	148.8°
H11	C21	C22	H12	121.9°	25.5°
H12	C22	C23	H13	55.0°	63.7°
H12	C22	C23	H14	175.0°	56.3°
H12	C22	C23	H15	65.1°	176.3°
H13	C23	H14	H15	120.0°	120.0°
H16	C24	H17	H18	120.0°	120.0°

Definition date:	2011-11-29
Last modified:	2012-01-20
Release status:	REL
Processing site:	RCSB
Derived from:	3UPI