221

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.46Å	Aromatic
C1	C6	sing	1.40Å	1.46Å	Aromatic
C1	H1	sing	1.09Å	1.08Å
C2	C3	sing	1.40Å	1.45Å	Aromatic
C2	C7	sing	1.49Å	1.56Å
C3	C4	doub	1.41Å	1.43Å	Aromatic
C3	H3	sing	1.09Å	1.08Å
C4	N9	sing	1.39Å	1.43Å
C4	C5	sing	1.41Å	1.42Å	Aromatic
C5	C6	doub	1.39Å	1.44Å	Aromatic
C5	H5	sing	1.09Å	1.08Å
C6	C8	sing	1.49Å	1.55Å
C7	F19	sing	1.37Å	1.39Å
C7	F18	sing	1.37Å	1.39Å
C7	F20	sing	1.36Å	1.37Å
C8	F22	sing	1.37Å	1.38Å
C8	F21	sing	1.37Å	1.37Å
C8	F23	sing	1.36Å	1.39Å
N9	C10	sing	1.46Å	1.47Å
N9	HN9	sing	1.01Å	1.00Å
C10	C11	sing	1.55Å	1.41Å
C10	S14	sing	1.84Å	1.76Å
C10	H10	sing	1.10Å	1.10Å
C11	C16	sing	1.48Å	1.42Å
C11	C12	sing	1.53Å	1.44Å
C11	H11	sing	1.10Å	1.10Å
C12	N13	sing	1.38Å	1.37Å
C12	O15	doub	1.23Å	1.39Å
N13	H131	sing	1.02Å	1.00Å
N13	H132	sing	1.02Å	1.00Å
S14	HS	sing	1.34Å	1.30Å
C16	N17	trip	1.16Å	1.15Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.0°	120.0°
C2	C1	H1	119.5°	120.0°
C1	C2	C3	117.9°	120.0°
C1	C2	C7	123.3°	120.0°
C6	C1	H1	119.5°	120.0°
C1	C6	C5	118.3°	120.0°
C1	C6	C8	120.2°	120.0°
C3	C2	C7	118.7°	120.0°
C2	C3	C4	121.2°	120.9°
C2	C3	H3	119.4°	119.9°
C2	C7	F19	110.8°	113.6°
C2	C7	F18	107.2°	113.6°
C2	C7	F20	114.3°	112.6°
C4	C3	H3	119.4°	119.2°
C3	C4	N9	118.6°	120.9°
C3	C4	C5	120.0°	118.2°
N9	C4	C5	121.4°	120.9°
C4	N9	C10	133.8°	125.7°
C4	N9	HN9	113.1°	117.4°
C4	C5	C6	121.5°	120.9°
C4	C5	H5	119.2°	119.2°
C6	C5	H5	119.2°	119.9°
C5	C6	C8	121.5°	120.0°
C6	C8	F22	111.6°	113.6°
C6	C8	F21	107.9°	113.6°
C6	C8	F23	112.0°	112.6°
F19	C7	F18	108.7°	105.1°
F19	C7	F20	107.5°	105.6°
F18	C7	F20	108.2°	105.6°
F22	C8	F21	107.6°	105.1°
F22	C8	F23	107.2°	105.6°
F21	C8	F23	110.4°	105.5°
C10	N9	HN9	113.1°	116.7°
N9	C10	C11	120.1°	110.8°
N9	C10	S14	119.2°	108.1°
N9	C10	H10	133.3°	110.2°
C11	C10	S14	120.7°	112.7°
C11	C10	H10	36.6°	110.7°
C10	C11	C16	119.5°	113.1°
C10	C11	C12	122.1°	111.5°
C10	C11	H11	43.7°	108.5°
S14	C10	H10	97.7°	104.2°
C10	S14	HS	109.5°	96.7°
C16	C11	C12	118.4°	111.0°
C16	C11	H11	163.2°	106.3°
C11	C16	N17	179.6°	179.7°
C12	C11	H11	78.4°	106.0°
C11	C12	N13	116.1°	113.1°
C11	C12	O15	122.6°	123.7°
N13	C12	O15	121.2°	123.2°
C12	N13	H131	108.1°	118.7°
C12	N13	H132	126.0°	122.5°
H131	N13	H132	125.9°	118.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.9°
C1	C2	C3	C7	179.9°	179.9°
C1	C2	C3	C4	0.0°	0.0°
C1	C2	C3	H3	180.0°	179.9°
C2	C1	C6	C5	0.0°	0.0°
C2	C1	C6	C8	179.4°	179.9°
C1	C2	C7	F19	141.2°	120.1°
C1	C2	C7	F18	100.3°	0.0°
C1	C2	C7	F20	19.6°	119.9°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	C7	179.8°	179.9°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	C8	179.4°	180.0°
C1	C6	C5	H5	179.9°	179.9°
C1	C6	C8	F22	163.7°	120.0°
C1	C6	C8	F21	78.3°	0.0°
C1	C6	C8	F23	43.4°	119.9°
H1	C1	C2	C3	180.0°	179.9°
H1	C1	C2	C7	0.1°	0.0°
H1	C1	C6	C5	180.0°	179.9°
H1	C1	C6	C8	0.5°	0.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	N9	179.8°	179.9°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C7	F19	38.7°	59.9°
C3	C2	C7	F18	79.8°	179.9°
C3	C2	C7	F20	160.3°	60.1°
C7	C2	C3	C4	179.9°	179.9°
C7	C2	C3	H3	0.1°	0.2°
C2	C7	F19	F18	117.5°	124.7°
C2	C7	F19	F20	125.5°	123.9°
C2	C7	F18	F20	123.7°	123.9°
C3	C4	N9	C5	179.7°	179.9°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H5	179.9°	179.9°
C3	C4	N9	C10	67.8°	174.7°
C3	C4	N9	HN9	112.2°	0.0°
H3	C3	C4	N9	0.2°	0.2°
H3	C3	C4	C5	179.9°	179.9°
N9	C4	C5	C6	179.8°	179.9°
N9	C4	C5	H5	0.2°	0.2°
C4	N9	C10	HN9	180.0°	174.8°
C4	N9	C10	C11	153.3°	82.9°
C4	N9	C10	S14	26.2°	153.2°
C4	N9	C10	H10	163.6°	39.9°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C8	179.5°	179.9°
C5	C4	N9	C10	111.9°	5.4°
C5	C4	N9	HN9	68.1°	179.9°
C5	C6	C8	F22	16.9°	60.0°
C5	C6	C8	F21	101.1°	179.9°
C5	C6	C8	F23	137.2°	60.0°
H5	C5	C6	C8	0.5°	0.1°
C6	C8	F22	F21	118.2°	124.8°
C6	C8	F22	F23	123.0°	123.9°
C6	C8	F21	F23	122.7°	123.8°
F19	C7	F18	F20	116.5°	111.3°
F22	C8	F21	F23	116.7°	111.4°
N9	C10	C11	S14	179.5°	121.3°
N9	C10	C11	H10	123.2°	122.5°
N9	C10	S14	H10	150.1°	117.2°
N9	C10	C11	C16	179.9°	57.5°
N9	C10	C11	C12	0.1°	176.6°
N9	C10	C11	H11	0.4°	60.2°
N9	C10	S14	HS	163.5°	173.2°
HN9	N9	C10	C11	26.7°	91.9°
HN9	N9	C10	S14	153.8°	32.0°
HN9	N9	C10	H10	16.4°	145.3°
C11	C10	S14	H10	30.4°	120.0°
C10	C11	C16	C12	180.0°	126.1°
C10	C11	C16	H11	1.1°	119.0°
C10	C11	C12	H11	0.3°	117.9°
C10	C11	C12	N13	178.8°	87.9°
C10	C11	C12	O15	0.3°	92.1°
C11	C10	S14	HS	17.0°	64.1°
C10	C11	C16	N17	159.0°	103.1°
S14	C10	C11	C16	0.6°	63.7°
S14	C10	C11	C12	179.4°	62.1°
S14	C10	C11	H11	179.9°	178.6°
H10	C10	C11	C16	56.7°	180.0°
H10	C10	C11	C12	123.3°	54.1°
H10	C10	C11	H11	122.8°	62.3°
H10	C10	S14	HS	13.4°	56.0°
C16	C11	C12	H11	179.7°	115.1°
C16	C11	C12	N13	1.1°	145.1°
C16	C11	C12	O15	179.7°	35.0°
C11	C12	N13	O15	179.1°	179.9°
C11	C12	N13	H131	0.0°	179.9°
C11	C12	N13	H132	180.0°	0.0°
C12	C11	C16	N17	21.0°	130.8°
H11	C11	C12	N13	179.2°	30.0°
H11	C11	C12	O15	0.0°	150.0°
H11	C11	C16	N17	158.0°	15.9°
C12	N13	H131	H132	180.0°	179.9°
O15	C12	N13	H131	179.1°	0.0°
O15	C12	N13	H132	0.9°	179.9°

Definition date:	2006-10-16
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	2IJN