TAA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
P1	O1	sing	1.61Å	1.61Å
P1	O2	sing	1.61Å	1.45Å
P1	O3	doub	1.48Å	1.50Å
P1	C1	sing	1.82Å	1.72Å
O1	C10	sing	1.43Å	1.46Å
O2	HO2	sing	0.97Å	0.95Å
C1	C2	sing	1.51Å	1.49Å
C1	HC11	sing	1.09Å	1.11Å
C1	HC12	sing	1.09Å	1.11Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	C7	sing	1.38Å	1.41Å	Aromatic
C3	C4	sing	1.38Å	1.36Å	Aromatic
C3	HC3	sing	1.08Å	1.10Å
C7	C6	doub	1.38Å	1.41Å	Aromatic
C7	HC7	sing	1.08Å	1.10Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C4	HC4	sing	1.08Å	1.10Å
C5	C6	sing	1.39Å	1.43Å	Aromatic
C5	N1	sing	1.40Å	1.50Å
C6	HC6	sing	1.08Å	1.10Å
N1	C8	sing	1.35Å	1.33Å
N1	HN1	sing	0.97Å	1.02Å
C8	O4	doub	1.21Å	1.24Å
C8	C9	sing	1.51Å	1.56Å
C9	F1	sing	1.40Å	1.42Å
C9	F2	sing	1.40Å	1.39Å
C9	F3	sing	1.40Å	1.37Å
C10	C11	sing	1.53Å	1.49Å
C10	C15	sing	1.51Å	1.49Å
C10	H10	sing	1.09Å	1.12Å
C11	C12	sing	1.53Å	1.61Å
C11	N2	sing	1.47Å	1.43Å
C11	H11	sing	1.09Å	1.12Å
C12	O5	sing	1.43Å	1.43Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.12Å
O5	HO5	sing	0.97Å	0.95Å
N2	C13	sing	1.47Å	1.31Å
N2	HN2	sing	1.01Å	1.02Å
C13	O6	sing	1.43Å	1.23Å
C13	C14	sing	1.53Å	1.49Å
C13	H13	sing	1.09Å	1.12Å
O6	HO6	sing	0.97Å	0.95Å
C14	CL1	sing	1.80Å	1.79Å
C14	CL2	sing	1.80Å	1.75Å
C14	H14	sing	1.09Å	1.11Å
C15	C16	doub	1.38Å	1.37Å	Aromatic
C15	C20	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.36Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C20	C19	doub	1.38Å	1.37Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C17	C18	doub	1.41Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	sing	1.40Å	1.37Å	Aromatic
C18	N3	sing	1.34Å	1.43Å
C19	H19	sing	1.08Å	1.10Å
N3	O7	doub	1.22Å	1.24Å
N3	O8	sing	1.22Å	1.25Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	P1	O2	111.2°	109.5°
O1	P1	O3	108.5°	109.5°
O1	P1	C1	100.9°	109.5°
P1	O1	C10	120.2°	106.8°
O2	P1	O3	114.4°	109.5°
O2	P1	C1	108.6°	109.5°
P1	O2	HO2	111.3°	106.8°
O3	P1	C1	112.4°	109.5°
P1	C1	C2	114.9°	109.4°
P1	C1	HC11	110.2°	109.5°
P1	C1	HC12	110.2°	109.5°
O1	C10	C11	105.9°	109.5°
O1	C10	C15	115.0°	109.5°
O1	C10	H10	110.2°	109.5°
C2	C1	HC11	110.2°	109.5°
C2	C1	HC12	110.2°	109.4°
C1	C2	C3	116.6°	119.9°
C1	C2	C7	122.5°	119.9°
HC11	C1	HC12	100.0°	109.4°
C3	C2	C7	120.9°	120.2°
C2	C3	C4	121.5°	120.0°
C2	C3	HC3	120.3°	120.0°
C2	C7	C6	117.9°	120.1°
C2	C7	HC7	120.8°	120.0°
C4	C3	HC3	118.2°	120.0°
C3	C4	C5	120.1°	120.0°
C3	C4	HC4	118.6°	120.0°
C6	C7	HC7	121.3°	120.0°
C7	C6	C5	120.1°	119.9°
C7	C6	HC6	119.5°	120.0°
C5	C4	HC4	121.3°	120.0°
C4	C5	C6	119.5°	119.9°
C4	C5	N1	116.4°	120.1°
C6	C5	N1	123.8°	120.0°
C5	C6	HC6	120.3°	120.1°
C5	N1	C8	121.9°	120.0°
C5	N1	HN1	125.1°	120.1°
C8	N1	HN1	113.1°	119.9°
N1	C8	O4	126.8°	120.0°
N1	C8	C9	112.1°	120.0°
O4	C8	C9	120.9°	120.0°
C8	C9	F1	111.4°	109.5°
C8	C9	F2	107.3°	109.5°
C8	C9	F3	108.5°	109.5°
F1	C9	F2	108.6°	109.5°
F1	C9	F3	112.4°	109.4°
F2	C9	F3	108.5°	109.5°
C11	C10	C15	114.6°	109.4°
C11	C10	H10	110.6°	109.4°
C10	C11	C12	110.8°	109.5°
C10	C11	N2	113.3°	109.5°
C10	C11	H11	107.2°	109.5°
C15	C10	H10	100.5°	109.5°
C10	C15	C16	121.6°	119.8°
C10	C15	C20	117.1°	119.7°
C12	C11	N2	113.2°	109.5°
C12	C11	H11	107.3°	109.5°
C11	C12	O5	111.4°	109.4°
C11	C12	H121	111.4°	109.5°
C11	C12	H122	111.5°	109.5°
N2	C11	H11	104.4°	109.5°
C11	N2	C13	124.2°	106.7°
C11	N2	HN2	107.0°	106.7°
O5	C12	H121	111.5°	109.5°
O5	C12	H122	111.5°	109.4°
C12	O5	HO5	111.4°	106.7°
H121	C12	H122	98.9°	109.5°
C13	N2	HN2	107.0°	106.7°
N2	C13	O6	124.1°	109.5°
N2	C13	C14	113.1°	109.5°
N2	C13	H13	116.5°	109.5°
O6	C13	C14	122.7°	109.5°
O6	C13	H13	9.4°	109.4°
C13	O6	HO6	124.2°	106.8°
C14	C13	H13	130.1°	109.5°
C13	C14	CL1	110.4°	109.5°
C13	C14	CL2	108.3°	109.5°
C13	C14	H14	110.2°	109.5°
CL1	C14	CL2	111.3°	109.5°
CL1	C14	H14	107.2°	109.5°
CL2	C14	H14	109.4°	109.4°
C16	C15	C20	121.3°	120.5°
C15	C16	C17	119.1°	120.3°
C15	C16	H16	120.9°	119.8°
C15	C20	C19	120.0°	120.2°
C15	C20	H20	120.8°	119.9°
C17	C16	H16	120.0°	119.9°
C16	C17	C18	120.0°	119.8°
C16	C17	H17	118.2°	120.2°
C19	C20	H20	119.2°	119.9°
C20	C19	C18	118.8°	119.8°
C20	C19	H19	120.7°	120.1°
C18	C17	H17	121.9°	120.1°
C17	C18	C19	120.9°	119.5°
C17	C18	N3	120.8°	120.3°
C19	C18	N3	118.3°	120.2°
C18	C19	H19	120.5°	120.1°
C18	N3	O7	117.7°	120.1°
C18	N3	O8	119.8°	120.0°
O7	N3	O8	122.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	P1	O2	O3	123.5°	120.0°
O1	P1	O2	C1	110.1°	120.0°
O1	P1	O3	C1	110.7°	120.0°
O1	P1	O2	HO2	180.0°	60.0°
O1	P1	C1	C2	175.0°	180.0°
O1	P1	C1	HC11	59.7°	60.0°
O1	P1	C1	HC12	49.7°	60.0°
P1	O1	C10	C11	136.6°	120.0°
P1	O1	C10	C15	95.8°	120.0°
P1	O1	C10	H10	16.9°	0.0°
O2	P1	O3	C1	124.4°	120.0°
O2	P1	O1	C10	57.8°	60.0°
O2	P1	C1	C2	68.0°	60.0°
O2	P1	C1	HC11	57.3°	60.0°
O2	P1	C1	HC12	166.7°	180.0°
O3	P1	O1	C10	69.0°	60.0°
O3	P1	O2	HO2	56.5°	180.0°
O3	P1	C1	C2	59.6°	60.0°
O3	P1	C1	HC11	175.1°	180.0°
O3	P1	C1	HC12	65.7°	60.0°
C1	P1	O1	C10	172.8°	180.0°
C1	P1	O2	HO2	69.9°	60.0°
P1	C1	C2	HC11	125.3°	120.0°
P1	C1	C2	HC12	125.3°	120.0°
P1	C1	HC11	HC12	116.0°	120.1°
P1	C1	C2	C3	74.3°	90.0°
P1	C1	C2	C7	105.7°	90.3°
O1	C10	C11	C15	127.9°	120.0°
O1	C10	C11	H10	119.4°	120.0°
O1	C10	C15	H10	118.3°	120.0°
O1	C10	C11	C12	74.0°	180.0°
O1	C10	C11	N2	54.5°	60.0°
O1	C10	C11	H11	169.2°	60.0°
O1	C10	C15	C16	141.7°	30.0°
O1	C10	C15	C20	37.8°	149.7°
C2	C1	HC11	HC12	116.1°	119.9°
C1	C2	C3	C7	180.0°	179.7°
C1	C2	C3	C4	179.7°	180.0°
C1	C2	C3	HC3	0.3°	0.1°
C1	C2	C7	C6	179.6°	179.8°
C1	C2	C7	HC7	0.4°	0.2°
HC11	C1	C2	C3	160.4°	30.0°
HC11	C1	C2	C7	19.6°	149.7°
HC12	C1	C2	C3	51.0°	150.0°
HC12	C1	C2	C7	129.1°	29.8°
C2	C3	C4	HC3	180.0°	179.9°
C3	C2	C7	C6	0.5°	0.5°
C3	C2	C7	HC7	179.5°	179.9°
C2	C3	C4	C5	0.4°	0.0°
C2	C3	C4	HC4	179.6°	180.0°
C7	C2	C3	C4	0.3°	0.3°
C7	C2	C3	HC3	179.6°	179.8°
C2	C7	C6	HC7	180.0°	179.6°
C2	C7	C6	C5	0.1°	0.5°
C2	C7	C6	HC6	179.9°	179.8°
C3	C4	C5	HC4	180.0°	180.0°
C3	C4	C5	C6	0.9°	0.0°
C3	C4	C5	N1	172.8°	179.9°
HC3	C3	C4	C5	179.7°	180.0°
HC3	C3	C4	HC4	0.3°	0.0°
C7	C6	C5	C4	0.7°	0.3°
C7	C6	C5	HC6	180.0°	179.7°
C7	C6	C5	N1	172.4°	179.7°
HC7	C7	C6	C5	180.0°	179.9°
HC7	C7	C6	HC6	0.1°	0.3°
C4	C5	C6	N1	173.1°	180.0°
C4	C5	C6	HC6	179.2°	179.9°
C4	C5	N1	C8	146.2°	33.2°
C4	C5	N1	HN1	33.7°	146.6°
HC4	C4	C5	C6	179.1°	180.0°
HC4	C4	C5	N1	7.3°	0.1°
C6	C5	N1	C8	40.4°	146.7°
C6	C5	N1	HN1	139.6°	33.4°
N1	C5	C6	HC6	7.6°	0.0°
C5	N1	C8	HN1	180.0°	179.8°
C5	N1	C8	O4	1.3°	5.6°
C5	N1	C8	C9	173.6°	174.5°
N1	C8	O4	C9	174.4°	179.9°
N1	C8	C9	F1	32.1°	180.0°
N1	C8	C9	F2	86.7°	60.0°
N1	C8	C9	F3	156.3°	60.1°
HN1	N1	C8	O4	178.7°	174.6°
HN1	N1	C8	C9	6.4°	5.3°
O4	C8	C9	F1	152.7°	0.1°
O4	C8	C9	F2	88.5°	119.9°
O4	C8	C9	F3	28.5°	120.0°
C8	C9	F1	F2	118.0°	120.0°
C8	C9	F1	F3	122.0°	120.0°
C8	C9	F2	F3	117.0°	120.0°
F1	C9	F2	F3	122.4°	120.0°
C11	C10	C15	H10	118.6°	120.0°
C10	C11	C12	N2	128.6°	120.0°
C10	C11	C12	H11	116.7°	120.0°
C10	C11	N2	H11	116.3°	120.0°
C10	C11	C12	O5	171.0°	60.0°
C10	C11	C12	H121	63.7°	180.0°
C10	C11	C12	H122	45.7°	59.9°
C10	C11	N2	C13	138.0°	90.0°
C10	C11	N2	HN2	12.8°	156.2°
C11	C10	C15	C16	95.2°	90.0°
C11	C10	C15	C20	85.3°	90.3°
C15	C10	C11	C12	158.1°	60.0°
C15	C10	C11	N2	73.3°	180.0°
C15	C10	C11	H11	41.3°	60.0°
C10	C15	C16	C20	179.5°	179.7°
C10	C15	C16	C17	179.3°	180.0°
C10	C15	C16	H16	0.7°	0.0°
C10	C15	C20	C19	179.4°	179.7°
C10	C15	C20	H20	0.6°	0.3°
H10	C10	C11	C12	45.3°	60.0°
H10	C10	C11	N2	173.9°	60.0°
H10	C10	C11	H11	71.5°	180.0°
H10	C10	C15	C16	23.4°	150.0°
H10	C10	C15	C20	156.1°	29.7°
C12	C11	N2	H11	116.4°	120.0°
C11	C12	O5	H121	125.2°	120.0°
C11	C12	O5	H122	125.3°	120.0°
C11	C12	H121	H122	117.4°	120.1°
C11	C12	O5	HO5	179.9°	180.0°
C12	C11	N2	C13	94.7°	150.0°
C12	C11	N2	HN2	140.1°	36.2°
N2	C11	C12	O5	42.4°	180.0°
N2	C11	C12	H121	167.7°	60.0°
N2	C11	C12	H122	82.9°	60.1°
C11	N2	C13	HN2	125.2°	113.8°
C11	N2	C13	O6	0.2°	90.0°
C11	N2	C13	C14	179.2°	150.0°
C11	N2	C13	H13	6.5°	30.0°
H11	C11	C12	O5	72.3°	60.0°
H11	C11	C12	H121	53.0°	60.0°
H11	C11	C12	H122	162.4°	180.0°
H11	C11	N2	C13	21.7°	30.0°
H11	C11	N2	HN2	103.5°	83.8°
O5	C12	H121	H122	117.4°	119.9°
H121	C12	O5	HO5	54.7°	59.9°
H122	C12	O5	HO5	54.8°	60.1°
N2	C13	O6	C14	179.3°	120.1°
N2	C13	O6	H13	37.3°	120.0°
N2	C13	C14	H13	173.3°	120.0°
N2	C13	O6	HO6	180.0°	60.0°
N2	C13	C14	CL1	102.4°	180.0°
N2	C13	C14	CL2	135.6°	60.0°
N2	C13	C14	H14	15.9°	59.9°
HN2	N2	C13	O6	125.1°	23.8°
HN2	N2	C13	C14	55.6°	96.2°
HN2	N2	C13	H13	118.7°	143.8°
O6	C13	C14	H13	7.3°	120.0°
O6	C13	C14	CL1	78.2°	60.0°
O6	C13	C14	CL2	43.8°	60.0°
O6	C13	C14	H14	163.5°	180.0°
C14	C13	O6	HO6	0.7°	60.0°
C13	C14	CL1	CL2	120.3°	120.0°
C13	C14	CL1	H14	120.1°	120.0°
C13	C14	CL2	H14	120.1°	120.0°
H13	C13	O6	HO6	142.7°	180.0°
H13	C13	C14	CL1	70.9°	60.0°
H13	C13	C14	CL2	51.1°	180.0°
H13	C13	C14	H14	170.8°	60.1°
CL1	C14	CL2	H14	118.3°	120.0°
C15	C16	C17	H16	180.0°	180.0°
C16	C15	C20	C19	0.1°	0.6°
C16	C15	C20	H20	179.9°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H17	179.9°	180.0°
C20	C15	C16	C17	0.2°	0.3°
C20	C15	C16	H16	179.8°	179.7°
C15	C20	C19	H20	180.0°	179.4°
C15	C20	C19	C18	0.0°	0.6°
C15	C20	C19	H19	179.9°	179.7°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	0.1°	0.0°
C16	C17	C18	N3	179.2°	180.0°
H16	C16	C17	C18	179.9°	180.0°
H16	C16	C17	H17	0.1°	0.1°
C20	C19	C18	C17	0.1°	0.3°
C20	C19	C18	H19	180.0°	179.7°
C20	C19	C18	N3	179.3°	179.7°
H20	C20	C19	C18	179.9°	180.0°
H20	C20	C19	H19	0.1°	0.3°
C17	C18	C19	N3	179.1°	180.0°
C17	C18	C19	H19	179.8°	180.0°
C17	C18	N3	O7	166.8°	180.0°
C17	C18	N3	O8	12.0°	0.0°
H17	C17	C18	C19	180.0°	180.0°
H17	C17	C18	N3	0.9°	0.0°
C19	C18	N3	O7	12.3°	0.0°
C19	C18	N3	O8	168.9°	180.0°
N3	C18	C19	H19	0.7°	0.0°
C18	N3	O7	O8	178.8°	180.0°

Definition date:	1999-09-02
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1CT8