FJD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.53Å
C1	N3	sing	1.48Å	1.47Å
C1	C4	sing	1.51Å	1.49Å
S1	C20	sing	1.76Å	1.72Å	Aromatic
S1	C25	sing	1.76Å	1.71Å	Aromatic
CL1	C25	sing	1.74Å	1.80Å
C2	C5	sing	1.55Å	1.53Å
C2	C6	sing	1.51Å	1.51Å
N3	C7	sing	1.49Å	1.48Å
N3	C8	sing	1.48Å	1.48Å
C4	N9	doub	1.30Å	1.30Å	Aromatic
C4	O16	sing	1.34Å	1.37Å	Aromatic
C5	C7	sing	1.54Å	1.51Å
C5	C11	sing	1.51Å	1.50Å
C6	N12	sing	1.34Å	1.42Å
C6	O13	doub	1.21Å	1.22Å
C7	C14	sing	1.55Å	1.52Å
C8	C15	sing	1.54Å	1.53Å
N9	C10	sing	1.34Å	1.40Å	Aromatic
C10	C17	doub	1.36Å	1.34Å	Aromatic
C11	N12	sing	1.34Å	1.40Å
C11	O18	doub	1.21Å	1.23Å
N12	C19	sing	1.46Å	1.46Å
C14	C15	sing	1.54Å	1.52Å
O16	C17	sing	1.35Å	1.37Å	Aromatic
C17	C20	sing	1.47Å	1.42Å	Aromatic
C19	C21	sing	1.53Å	1.53Å
C20	C22	doub	1.35Å	1.41Å	Aromatic
C21	C23	sing	1.53Å	1.52Å
C22	C24	sing	1.38Å	1.41Å	Aromatic
C23	N29	sing	1.47Å	1.47Å
C24	C25	doub	1.34Å	1.37Å	Aromatic
N29	C30	sing	1.47Å	1.48Å
N29	C31	sing	1.47Å	1.46Å
N29	C32	sing	1.47Å	1.48Å
C24	H24	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H81	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C32	H321	sing	1.09Å	1.10Å
C32	H322	sing	1.09Å	1.10Å
C32	H323	sing	1.09Å	1.10Å
C31	H311	sing	1.09Å	1.10Å
C31	H312	sing	1.09Å	1.10Å
C31	H313	sing	1.09Å	1.10Å
C30	H301	sing	1.09Å	1.10Å
C30	H302	sing	1.09Å	1.10Å
C30	H303	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N3	103.9°	105.4°
C2	C1	C4	111.5°	110.3°
C1	C2	C5	105.3°	105.0°
C1	C2	C6	118.2°	109.6°
C2	C1	H1	113.0°	110.3°
C1	C2	H2	104.4°	112.5°
N3	C1	C4	112.7°	110.2°
C1	N3	C7	107.2°	104.6°
C1	N3	C8	113.6°	109.5°
N3	C1	H1	111.8°	110.3°
C1	C4	N9	131.2°	125.5°
C1	C4	O16	116.2°	125.4°
C4	C1	H1	104.2°	110.3°
C20	S1	C25	89.1°	91.0°
S1	C20	C17	120.6°	125.3°
S1	C20	C22	112.6°	109.5°
S1	C25	CL1	117.4°	125.1°
S1	C25	C24	116.4°	109.8°
CL1	C25	C24	126.2°	125.1°
C5	C2	C6	101.7°	103.4°
C2	C5	C7	106.0°	105.2°
C2	C5	C11	106.3°	103.3°
C2	C5	H5	113.5°	113.3°
C5	C2	H2	120.2°	112.7°
C2	C6	N12	110.9°	109.3°
C2	C6	O13	127.0°	125.3°
C6	C2	H2	107.9°	113.0°
C7	N3	C8	106.6°	105.9°
N3	C7	C5	106.5°	105.3°
N3	C7	C14	107.9°	103.5°
N3	C7	H7	113.9°	112.6°
N3	C8	C15	107.9°	107.4°
N3	C8	H82	110.0°	109.9°
N3	C8	H81	110.4°	109.9°
N9	C4	O16	112.5°	109.1°
C4	N9	C10	107.0°	108.9°
C4	O16	C17	103.5°	107.7°
C7	C5	C11	109.0°	109.2°
C5	C7	C14	113.7°	109.2°
C5	C7	H7	108.2°	113.0°
C7	C5	H5	111.0°	112.5°
C5	C11	N12	110.2°	109.4°
C5	C11	O18	126.4°	125.3°
C11	C5	H5	110.7°	112.6°
N12	C6	O13	122.0°	125.3°
C6	N12	C11	106.3°	114.5°
C6	N12	C19	119.7°	122.7°
C7	C14	C15	104.9°	103.3°
C14	C7	H7	106.8°	112.5°
C7	C14	H141	111.0°	110.7°
C7	C14	H142	112.0°	110.7°
C8	C15	C14	106.7°	105.2°
C15	C8	H82	110.0°	109.9°
C15	C8	H81	110.4°	109.9°
C8	C15	H151	110.4°	110.2°
C8	C15	H152	111.0°	110.4°
N9	C10	C17	106.1°	107.5°
N9	C10	H10	126.9°	126.2°
C10	C17	O16	110.7°	106.8°
C10	C17	C20	128.2°	126.6°
C17	C10	H10	126.9°	126.3°
N12	C11	O18	123.4°	125.2°
C11	N12	C19	119.0°	122.8°
N12	C19	C21	100.6°	109.5°
N12	C19	H191	112.6°	109.5°
N12	C19	H192	114.4°	109.5°
C15	C14	H141	111.0°	110.7°
C15	C14	H142	112.0°	110.7°
C14	C15	H151	110.4°	110.3°
C14	C15	H152	111.0°	110.4°
O16	C17	C20	120.5°	126.6°
C17	C20	C22	126.6°	125.2°
C19	C21	C23	112.5°	109.5°
C21	C19	H191	112.5°	109.5°
C21	C19	H192	114.4°	109.5°
C19	C21	H211	108.5°	109.5°
C19	C21	H212	107.8°	109.5°
C20	C22	C24	112.3°	114.7°
C20	C22	H22	123.8°	122.7°
C21	C23	N29	115.1°	109.5°
C23	C21	H211	108.5°	109.5°
C23	C21	H212	107.8°	109.5°
C21	C23	H231	107.7°	109.5°
C21	C23	H232	106.4°	109.5°
C22	C24	C25	109.6°	115.0°
C22	C24	H24	125.2°	122.4°
C24	C22	H22	123.8°	122.7°
C23	N29	C30	112.1°	109.5°
C23	N29	C31	106.0°	109.5°
C23	N29	C32	111.1°	109.4°
N29	C23	H231	107.6°	109.4°
N29	C23	H232	106.3°	109.5°
C25	C24	H24	125.2°	122.5°
C30	N29	C31	108.1°	109.5°
C30	N29	C32	111.8°	109.4°
N29	C30	H301	109.5°	109.5°
N29	C30	H302	109.4°	109.5°
N29	C30	H303	109.4°	109.5°
C31	N29	C32	107.5°	109.5°
N29	C31	H311	109.5°	109.5°
N29	C31	H312	109.5°	109.5°
N29	C31	H313	109.5°	109.5°
N29	C32	H321	109.5°	109.5°
N29	C32	H322	109.4°	109.5°
N29	C32	H323	109.4°	109.5°
H82	C8	H81	108.2°	109.9°
H141	C14	H142	106.0°	110.7°
H151	C15	H152	107.3°	110.3°
H191	C19	H192	102.8°	109.4°
H211	C21	H212	111.9°	109.4°
H231	C23	H232	114.0°	109.5°
H321	C32	H322	109.5°	109.5°
H321	C32	H323	109.5°	109.5°
H322	C32	H323	109.5°	109.5°
H311	C31	H312	109.5°	109.4°
H311	C31	H313	109.4°	109.5°
H312	C31	H313	109.5°	109.4°
H301	C30	H302	109.5°	109.5°
H301	C30	H303	109.4°	109.4°
H302	C30	H303	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N3	C4	120.8°	119.0°
C2	C1	N3	H1	122.2°	119.0°
C2	C1	C4	H1	122.2°	122.0°
C1	C2	C5	C6	123.8°	114.9°
C1	C2	C5	H2	117.3°	122.8°
C1	C2	C6	H2	118.0°	126.3°
C2	C1	N3	C7	34.2°	37.4°
C2	C1	N3	C8	151.7°	150.5°
C2	C1	C4	N9	112.3°	75.0°
C2	C1	C4	O16	63.5°	105.0°
C1	C2	C5	C7	13.4°	1.1°
C1	C2	C5	C11	129.3°	115.6°
C1	C2	C6	N12	131.9°	112.2°
C1	C2	C6	O13	51.1°	67.7°
C1	C2	C5	H5	108.7°	122.3°
N3	C1	C4	H1	121.4°	122.0°
N3	C1	C2	C5	28.9°	23.4°
N3	C1	C2	C6	83.7°	87.2°
C1	N3	C7	C8	122.0°	115.7°
N3	C1	C4	N9	4.1°	41.0°
N3	C1	C4	O16	179.9°	139.0°
C1	N3	C7	C5	26.1°	36.6°
C1	N3	C7	C14	96.3°	77.9°
C1	N3	C8	C15	98.3°	88.4°
C1	N3	C7	H7	145.3°	160.2°
C1	N3	C8	H82	141.7°	152.2°
C1	N3	C8	H81	22.4°	31.1°
N3	C1	C2	H2	156.5°	146.2°
C4	C1	C2	C5	150.5°	142.3°
C4	C1	C2	C6	37.9°	31.8°
C4	C1	N3	C7	155.1°	156.3°
C4	C1	N3	C8	87.5°	90.5°
C1	C4	N9	O16	175.9°	180.0°
C1	C4	N9	C10	176.4°	180.0°
C1	C4	O16	C17	180.0°	179.8°
C4	C1	C2	H2	81.9°	94.8°
C20	S1	C25	CL1	178.0°	180.0°
S1	C20	C17	C10	169.9°	179.6°
S1	C20	C17	O16	0.0°	0.0°
S1	C20	C17	C22	174.6°	179.7°
S1	C20	C22	C24	0.1°	0.2°
C20	S1	C25	C24	0.4°	0.3°
S1	C20	C22	H22	179.9°	179.8°
S1	C25	CL1	C24	177.3°	179.6°
C25	S1	C20	C17	175.6°	180.0°
C25	S1	C20	C22	0.3°	0.3°
S1	C25	C24	C22	0.5°	0.3°
S1	C25	C24	H24	179.5°	179.8°
CL1	C25	C24	C22	177.8°	179.9°
CL1	C25	C24	H24	2.2°	0.1°
C5	C2	C6	H2	127.4°	122.1°
C2	C5	C7	N3	7.1°	21.4°
C2	C5	C7	C11	114.1°	110.3°
C2	C5	C7	H5	123.7°	123.8°
C2	C5	C11	H5	123.7°	122.6°
C5	C2	C6	N12	17.3°	0.6°
C5	C2	C6	O13	165.8°	179.3°
C2	C5	C7	C14	111.5°	89.2°
C2	C5	C11	N12	7.9°	0.7°
C2	C5	C11	O18	170.8°	179.3°
C5	C2	C1	H1	92.5°	95.7°
C2	C5	C7	H7	130.0°	144.8°
C6	C2	C5	C7	110.4°	113.8°
C6	C2	C5	C11	5.5°	0.7°
C2	C6	N12	O13	177.1°	179.9°
C2	C6	N12	C11	22.8°	0.3°
C2	C6	N12	C19	161.2°	179.7°
C6	C2	C1	H1	154.9°	153.8°
C6	C2	C5	H5	127.4°	122.9°
N3	C7	C5	C14	118.6°	110.6°
N3	C7	C5	H7	122.9°	123.4°
N3	C7	C5	C11	106.9°	88.9°
N3	C7	C14	H7	122.9°	121.9°
C7	N3	C8	C15	19.5°	24.0°
N3	C7	C14	C15	21.5°	36.4°
C7	N3	C1	H1	87.9°	81.7°
C7	N3	C8	H82	100.5°	95.5°
C7	N3	C8	H81	140.2°	143.4°
N3	C7	C5	H5	130.9°	145.3°
N3	C7	C14	H141	98.5°	82.1°
N3	C7	C14	H142	143.2°	154.9°
C8	N3	C7	C5	148.1°	152.3°
C8	N3	C7	C14	25.7°	37.7°
N3	C8	C15	H82	120.0°	119.4°
N3	C8	C15	H81	120.7°	119.5°
N3	C8	C15	C14	6.1°	0.6°
C8	N3	C1	H1	29.5°	31.5°
C8	N3	C7	H7	92.7°	84.1°
N3	C8	H82	H81	120.7°	121.0°
N3	C8	C15	H151	126.1°	118.2°
N3	C8	C15	H152	115.0°	119.7°
C4	N9	C10	C17	2.8°	0.2°
N9	C4	O16	C17	3.4°	0.2°
C4	N9	C10	H10	177.2°	179.9°
N9	C4	C1	H1	125.5°	163.0°
O16	C4	N9	C10	0.5°	0.0°
C4	O16	C17	C10	5.1°	0.3°
C4	O16	C17	C20	176.7°	180.0°
O16	C4	C1	H1	58.7°	17.0°
C7	C5	C11	H5	122.4°	125.8°
C5	C7	C14	H7	119.3°	126.3°
C7	C5	C11	N12	121.7°	111.0°
C7	C5	C11	O18	57.0°	69.1°
C5	C7	C14	C15	139.4°	148.2°
C7	C5	C2	H2	130.7°	123.8°
C5	C7	C14	H141	19.3°	29.7°
C5	C7	C14	H142	98.9°	93.4°
C5	C11	N12	C6	18.7°	0.3°
C11	C5	C7	C14	134.4°	160.5°
C5	C11	N12	O18	178.8°	179.9°
C5	C11	N12	C19	157.3°	179.7°
C11	C5	C7	H7	16.0°	34.4°
C11	C5	C2	H2	113.4°	121.6°
C6	N12	C11	C19	138.7°	180.0°
C6	N12	C11	O18	160.1°	179.7°
C6	N12	C19	C21	120.3°	90.0°
N12	C6	C2	H2	110.1°	121.5°
C6	N12	C19	H191	0.3°	149.9°
C6	N12	C19	H192	116.6°	30.0°
O13	C6	N12	C11	160.0°	179.7°
O13	C6	N12	C19	21.7°	0.4°
O13	C6	C2	H2	66.9°	58.6°
C7	C14	C15	C8	9.2°	21.8°
C7	C14	C15	H141	120.0°	118.5°
C7	C14	C15	H142	121.7°	118.5°
C14	C7	C5	H5	12.2°	34.7°
C7	C14	H141	H142	121.9°	123.1°
C7	C14	C15	H151	110.8°	140.6°
C7	C14	C15	H152	130.3°	97.2°
C8	C15	C14	H151	120.0°	118.8°
C8	C15	C14	H152	121.1°	119.0°
C15	C8	H82	H81	120.6°	121.1°
C8	C15	C14	H141	110.8°	96.7°
C8	C15	C14	H142	131.0°	140.3°
C8	C15	H151	H152	121.1°	122.2°
N9	C10	C17	H10	180.0°	179.9°
N9	C10	C17	O16	5.0°	0.3°
N9	C10	C17	C20	175.7°	180.0°
C10	C17	O16	C20	171.5°	179.7°
C10	C17	C20	C22	4.7°	0.7°
C11	N12	C19	C21	106.6°	90.0°
N12	C11	C5	H5	115.9°	123.2°
C11	N12	C19	H191	133.4°	30.0°
C11	N12	C19	H192	16.5°	150.0°
O18	C11	N12	C19	21.4°	0.3°
O18	C11	C5	H5	65.4°	56.7°
N12	C19	C21	H191	120.0°	120.0°
N12	C19	C21	H192	123.1°	120.0°
N12	C19	C21	C23	166.8°	180.0°
N12	C19	H191	H192	123.6°	120.0°
N12	C19	C21	H211	73.2°	60.0°
N12	C19	C21	H212	48.1°	60.0°
C15	C14	C7	H7	101.4°	85.5°
C14	C15	C8	H82	113.9°	118.8°
C14	C15	C8	H81	126.7°	120.1°
C15	C14	H141	H142	121.8°	123.1°
C14	C15	H151	H152	121.1°	122.2°
O16	C17	C20	C22	174.6°	179.6°
O16	C17	C10	H10	175.0°	179.8°
C17	C20	C22	C24	175.1°	180.0°
C17	C20	C22	H22	4.9°	0.1°
C20	C17	C10	H10	4.3°	0.0°
C19	C21	C23	H211	120.0°	120.0°
C19	C21	C23	H212	118.7°	120.0°
C19	C21	C23	N29	166.6°	180.0°
C21	C19	H191	H192	123.6°	120.0°
C19	C21	H211	H212	118.8°	120.0°
C19	C21	C23	H231	73.4°	60.1°
C19	C21	C23	H232	49.2°	60.0°
C20	C22	C24	H22	180.0°	179.9°
C20	C22	C24	C25	0.2°	0.0°
C20	C22	C24	H24	179.8°	180.0°
C21	C23	N29	H231	120.0°	120.0°
C21	C23	N29	H232	117.5°	120.0°
C21	C23	N29	C30	68.8°	60.0°
C21	C23	N29	C31	173.5°	60.0°
C21	C23	N29	C32	57.0°	180.0°
C23	C21	C19	H191	46.8°	60.0°
C23	C21	C19	H192	70.1°	60.0°
C23	C21	H211	H212	118.7°	120.0°
C21	C23	H231	H232	117.7°	120.0°
C22	C24	C25	H24	180.0°	180.0°
C23	N29	C30	C31	116.5°	120.0°
C23	N29	C30	C32	125.4°	120.0°
C23	N29	C31	C32	118.8°	120.0°
N29	C23	C21	H211	46.7°	60.0°
N29	C23	C21	H212	74.7°	60.0°
N29	C23	H231	H232	117.7°	120.0°
C23	N29	C32	H321	9.3°	60.0°
C23	N29	C32	H322	110.7°	180.0°
C23	N29	C32	H323	129.3°	60.0°
C23	N29	C31	H311	43.0°	60.0°
C23	N29	C31	H312	77.0°	180.0°
C23	N29	C31	H313	163.0°	60.1°
C23	N29	C30	H301	158.9°	59.9°
C23	N29	C30	H302	38.8°	180.0°
C23	N29	C30	H303	81.2°	60.0°
C25	C24	C22	H22	179.8°	179.9°
C30	N29	C31	C32	120.8°	120.0°
C30	N29	C23	H231	51.2°	59.9°
C30	N29	C23	H232	173.7°	180.0°
C30	N29	C32	H321	135.3°	180.0°
C30	N29	C32	H322	15.3°	60.0°
C30	N29	C32	H323	104.7°	60.0°
C30	N29	C31	H311	77.4°	60.0°
C30	N29	C31	H312	162.6°	60.0°
C30	N29	C31	H313	42.6°	179.9°
N29	C30	H301	H302	120.0°	120.1°
N29	C30	H301	H303	120.0°	120.0°
N29	C30	H302	H303	120.0°	120.0°
C31	N29	C23	H231	66.5°	180.0°
C31	N29	C23	H232	56.0°	60.0°
C31	N29	C32	H321	106.2°	60.0°
C31	N29	C32	H322	133.8°	60.0°
C31	N29	C32	H323	13.8°	180.0°
N29	C31	H311	H312	120.0°	120.0°
N29	C31	H311	H313	120.0°	120.1°
N29	C31	H312	H313	120.0°	120.0°
C31	N29	C30	H301	84.6°	180.0°
C31	N29	C30	H302	155.3°	60.0°
C31	N29	C30	H303	35.3°	60.0°
C32	N29	C23	H231	177.0°	60.0°
C32	N29	C23	H232	60.5°	60.0°
N29	C32	H321	H322	120.0°	120.0°
N29	C32	H321	H323	120.0°	120.0°
N29	C32	H322	H323	120.0°	120.0°
C32	N29	C31	H311	161.9°	180.0°
C32	N29	C31	H312	41.8°	60.0°
C32	N29	C31	H313	78.2°	59.9°
C32	N29	C30	H301	33.4°	60.0°
C32	N29	C30	H302	86.6°	60.1°
C32	N29	C30	H303	153.4°	180.0°
H24	C24	C22	H22	0.2°	0.0°
H1	C1	C2	H2	35.1°	27.2°
H7	C7	C5	H5	106.2°	91.4°
H7	C7	C14	H141	138.6°	156.1°
H7	C7	C14	H142	20.3°	33.0°
H82	C8	C15	H151	6.1°	122.3°
H82	C8	C15	H152	125.0°	0.2°
H81	C8	C15	H151	113.2°	1.2°
H81	C8	C15	H152	5.6°	120.9°
H5	C5	C2	H2	8.5°	0.5°
H141	C14	C15	H151	129.2°	22.2°
H141	C14	C15	H152	10.3°	144.3°
H142	C14	C15	H151	10.9°	100.9°
H142	C14	C15	H152	107.9°	21.2°
H191	C19	C21	H211	166.8°	180.0°
H191	C19	C21	H212	71.9°	60.0°
H192	C19	C21	H211	49.9°	60.0°
H192	C19	C21	H212	171.2°	NaN°
H211	C21	C23	H231	166.6°	179.9°
H211	C21	C23	H232	70.8°	60.0°
H212	C21	C23	H231	45.3°	60.0°
H212	C21	C23	H232	167.9°	180.0°
H321	C32	H322	H323	120.0°	120.0°
H311	C31	H312	H313	120.0°	120.0°
H301	C30	H302	H303	120.0°	119.9°

Definition date:	2011-01-13
Last modified:	2011-12-23
Release status:	REL
Processing site:	EBI
Derived from:	2Y5G