170

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C2	sing	1.38Å	1.45Å	Aromatic
C8	C6	doub	1.39Å	1.43Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C2	N1	doub	1.32Å	1.40Å	Aromatic
C2	C11	sing	1.51Å	1.53Å
N1	C4	sing	1.32Å	1.39Å	Aromatic
N1	O1	sing	1.42Å	1.35Å
C4	C5	doub	1.38Å	1.43Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	sing	1.39Å	1.45Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C11	C1	sing	1.53Å	1.52Å
C11	F1	sing	1.40Å	1.34Å
C11	F2	sing	1.40Å	1.34Å
C1	N18	sing	1.46Å	1.47Å
C1	H11	sing	1.09Å	1.11Å
C1	H12	sing	1.09Å	1.12Å
N18	C21	sing	1.39Å	1.42Å
N18	HN1	sing	0.97Å	1.02Å
C21	C22	sing	1.47Å	1.47Å	Aromatic
C21	N3	doub	1.32Å	1.43Å	Aromatic
C22	N23	sing	1.35Å	1.37Å	Aromatic
C22	O28	doub	1.22Å	1.23Å
N23	C24	sing	1.36Å	1.45Å	Aromatic
N23	C33	sing	1.46Å	1.48Å
C24	C25	doub	1.35Å	1.41Å	Aromatic
C24	CL2	sing	1.74Å	1.69Å
C25	N3	sing	1.33Å	1.39Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C33	C34	sing	1.51Å	1.52Å
C33	H331	sing	1.09Å	1.12Å
C33	H332	sing	1.09Å	1.11Å
C34	N37	sing	1.35Å	1.34Å
C34	O38	doub	1.21Å	1.23Å
N37	C39	sing	1.47Å	1.47Å
N37	H37	sing	0.97Å	1.02Å
C39	C40	sing	1.51Å	1.52Å
C39	H391	sing	1.09Å	1.12Å
C39	H392	sing	1.09Å	1.11Å
C40	C43	doub	1.38Å	1.44Å	Aromatic
C40	C50	sing	1.39Å	1.43Å	Aromatic
C43	C44	sing	1.38Å	1.44Å	Aromatic
C43	H43	sing	1.08Å	1.10Å
C44	C45	doub	1.38Å	1.44Å	Aromatic
C44	CL1	sing	1.74Å	1.75Å
C45	C47	sing	1.38Å	1.43Å	Aromatic
C45	H45	sing	1.08Å	1.10Å
C50	C47	doub	1.39Å	1.45Å	Aromatic
C50	N11	sing	1.40Å	1.36Å	Aromatic
C47	H47	sing	1.08Å	1.10Å
N14	N13	sing	1.28Å	1.22Å	Aromatic
N14	C46	doub	1.31Å	1.43Å	Aromatic
N13	N12	doub	1.29Å	1.27Å	Aromatic
N12	N11	sing	1.41Å	1.21Å	Aromatic
N11	C46	sing	1.35Å	1.42Å	Aromatic
C46	H46	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C8	C6	115.9°	119.2°
C2	C8	H8	122.6°	120.4°
C8	C2	N1	120.0°	120.7°
C8	C2	C11	122.2°	119.6°
C6	C8	H8	121.5°	120.4°
C8	C6	C5	122.5°	118.5°
C8	C6	H6	118.2°	120.8°
N1	C2	C11	117.7°	119.7°
C2	N1	C4	125.2°	121.7°
C2	N1	O1	118.1°	119.2°
C2	C11	C1	112.0°	109.5°
C2	C11	F1	110.5°	109.5°
C2	C11	F2	112.5°	109.5°
C4	N1	O1	116.7°	119.2°
N1	C4	C5	116.9°	120.8°
N1	C4	H4	119.9°	119.6°
C5	C4	H4	123.2°	119.6°
C4	C5	C6	119.6°	119.2°
C4	C5	H5	119.7°	120.4°
C6	C5	H5	120.7°	120.4°
C5	C6	H6	119.4°	120.7°
C1	C11	F1	104.0°	109.5°
C1	C11	F2	109.4°	109.5°
C11	C1	N18	112.3°	109.5°
C11	C1	H11	111.2°	109.4°
C11	C1	H12	111.2°	109.5°
F1	C11	F2	108.0°	109.4°
N18	C1	H11	111.2°	109.5°
N18	C1	H12	111.2°	109.5°
C1	N18	C21	117.7°	120.0°
C1	N18	HN1	109.3°	120.0°
H11	C1	H12	99.2°	109.4°
C21	N18	HN1	109.2°	120.0°
N18	C21	C22	121.6°	120.5°
N18	C21	N3	123.8°	120.4°
C22	C21	N3	114.5°	119.1°
C21	C22	N23	119.6°	118.5°
C21	C22	O28	120.1°	120.8°
C21	N3	C25	124.0°	120.8°
N23	C22	O28	120.3°	120.7°
C22	N23	C24	125.3°	119.1°
C22	N23	C33	119.1°	120.4°
C24	N23	C33	115.6°	120.4°
N23	C24	C25	114.3°	120.8°
N23	C24	CL2	122.5°	119.6°
N23	C33	C34	111.2°	109.5°
N23	C33	H331	111.6°	109.5°
N23	C33	H332	111.6°	109.5°
C25	C24	CL2	123.2°	119.6°
C24	C25	N3	122.1°	121.7°
C24	C25	H25	119.7°	119.1°
N3	C25	H25	118.2°	119.2°
C34	C33	H331	111.5°	109.4°
C34	C33	H332	111.5°	109.5°
C33	C34	N37	115.1°	120.0°
C33	C34	O38	120.7°	120.0°
H331	C33	H332	98.8°	109.5°
N37	C34	O38	124.2°	120.0°
C34	N37	C39	118.9°	120.0°
C34	N37	H37	116.0°	120.0°
C39	N37	H37	125.1°	120.1°
N37	C39	C40	112.2°	109.4°
N37	C39	H391	111.2°	109.5°
N37	C39	H392	111.2°	109.5°
C40	C39	H391	111.2°	109.4°
C40	C39	H392	111.2°	109.5°
C39	C40	C43	117.6°	120.0°
C39	C40	C50	122.1°	120.0°
H391	C39	H392	99.1°	109.5°
C43	C40	C50	120.4°	120.0°
C40	C43	C44	116.3°	120.0°
C40	C43	H43	121.9°	120.0°
C40	C50	C47	123.0°	119.9°
C40	C50	N11	119.4°	120.1°
C44	C43	H43	121.8°	119.9°
C43	C44	C45	123.8°	120.1°
C43	C44	CL1	117.6°	120.0°
C45	C44	CL1	118.6°	119.9°
C44	C45	C47	119.8°	120.0°
C44	C45	H45	120.4°	120.0°
C47	C45	H45	119.7°	120.0°
C45	C47	C50	116.7°	120.0°
C45	C47	H47	120.9°	120.0°
C47	C50	N11	117.2°	120.1°
C50	C47	H47	122.4°	120.0°
C50	N11	N12	133.1°	127.4°
C50	N11	C46	124.9°	127.4°
N13	N14	C46	103.5°	110.6°
N14	N13	N12	112.4°	110.3°
N14	C46	N11	105.6°	107.3°
N14	C46	H46	127.4°	126.4°
N13	N12	N11	116.3°	106.6°
N12	N11	C46	102.0°	105.2°
N11	C46	H46	127.0°	126.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C8	C6	H8	180.0°	179.9°
C8	C2	N1	C11	175.5°	179.5°
C8	C2	N1	C4	0.6°	0.5°
C8	C2	N1	O1	180.0°	179.8°
C2	C8	C6	C5	0.7°	0.2°
C2	C8	C6	H6	179.3°	179.8°
C8	C2	C11	C1	114.3°	112.6°
C8	C2	C11	F1	130.3°	127.4°
C8	C2	C11	F2	9.4°	7.4°
C6	C8	C2	N1	0.0°	0.5°
C6	C8	C2	C11	175.3°	180.0°
C8	C6	C5	C4	0.9°	0.0°
C8	C6	C5	H6	180.0°	180.0°
C8	C6	C5	H5	179.1°	179.9°
H8	C8	C2	N1	180.0°	179.7°
H8	C8	C2	C11	4.7°	0.1°
H8	C8	C6	C5	179.3°	180.0°
H8	C8	C6	H6	0.7°	0.0°
C2	N1	C4	O1	179.4°	179.7°
C2	N1	C4	C5	0.4°	0.3°
C2	N1	C4	H4	179.6°	179.7°
N1	C2	C11	C1	61.1°	67.8°
N1	C2	C11	F1	54.3°	52.2°
N1	C2	C11	F2	175.2°	172.1°
C11	C2	N1	C4	174.9°	180.0°
C11	C2	N1	O1	4.5°	0.2°
C2	C11	C1	F1	119.4°	120.0°
C2	C11	C1	F2	125.5°	120.1°
C2	C11	F1	F2	123.5°	120.0°
C2	C11	C1	N18	74.7°	175.0°
C2	C11	C1	H11	160.0°	54.9°
C2	C11	C1	H12	50.5°	65.0°
N1	C4	C5	H4	180.0°	179.9°
N1	C4	C5	C6	0.4°	0.0°
N1	C4	C5	H5	179.6°	180.0°
O1	N1	C4	C5	179.8°	180.0°
O1	N1	C4	H4	0.2°	0.1°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	H6	179.1°	180.0°
H4	C4	C5	C6	179.6°	179.9°
H4	C4	C5	H5	0.3°	0.0°
H5	C5	C6	H6	0.9°	0.1°
C1	C11	F1	F2	116.2°	120.0°
C11	C1	N18	H11	125.3°	120.0°
C11	C1	N18	H12	125.2°	120.0°
C11	C1	H11	H12	117.1°	120.0°
C11	C1	N18	C21	98.4°	180.0°
C11	C1	N18	HN1	26.9°	0.0°
F1	C11	C1	N18	165.9°	65.0°
F1	C11	C1	H11	40.6°	174.9°
F1	C11	C1	H12	68.9°	55.0°
F2	C11	C1	N18	50.7°	55.0°
F2	C11	C1	H11	74.5°	65.1°
F2	C11	C1	H12	175.9°	175.0°
N18	C1	H11	H12	117.0°	120.0°
C1	N18	C21	HN1	125.3°	179.9°
C1	N18	C21	C22	170.9°	179.8°
C1	N18	C21	N3	6.0°	0.1°
H11	C1	N18	C21	136.4°	59.9°
H11	C1	N18	HN1	98.4°	120.0°
H12	C1	N18	C21	26.9°	60.0°
H12	C1	N18	HN1	152.1°	120.1°
N18	C21	C22	N3	177.2°	179.7°
N18	C21	C22	N23	179.1°	179.7°
N18	C21	C22	O28	1.0°	0.2°
N18	C21	N3	C25	175.5°	180.0°
HN1	N18	C21	C22	45.7°	0.3°
HN1	N18	C21	N3	131.3°	180.0°
C21	C22	N23	O28	179.8°	179.5°
C21	C22	N23	C24	3.1°	0.6°
C21	C22	N23	C33	180.0°	179.7°
C22	C21	N3	C25	1.7°	0.3°
N3	C21	C22	N23	1.9°	0.6°
N3	C21	C22	O28	178.3°	180.0°
C21	N3	C25	C24	4.5°	0.0°
C21	N3	C25	H25	175.5°	180.0°
C22	N23	C24	C33	177.0°	179.7°
C22	N23	C24	C25	0.5°	0.3°
C22	N23	C24	CL2	178.1°	179.7°
C22	N23	C33	C34	45.6°	89.7°
C22	N23	C33	H331	170.8°	30.3°
C22	N23	C33	H332	79.7°	150.3°
O28	C22	N23	C24	177.1°	180.0°
O28	C22	N23	C33	0.2°	0.3°
N23	C24	C25	CL2	178.5°	180.0°
N23	C24	C25	N3	3.3°	0.0°
N23	C24	C25	H25	176.7°	180.0°
C24	N23	C33	C34	137.2°	90.0°
C24	N23	C33	H331	11.9°	150.0°
C24	N23	C33	H332	97.5°	30.0°
C33	N23	C24	C25	177.5°	180.0°
C33	N23	C24	CL2	1.1°	0.0°
N23	C33	C34	H331	125.3°	120.0°
N23	C33	C34	H332	125.3°	120.0°
N23	C33	H331	H332	117.5°	120.0°
N23	C33	C34	N37	142.8°	180.0°
N23	C33	C34	O38	39.0°	0.0°
C24	C25	N3	H25	180.0°	180.0°
CL2	C24	C25	N3	178.2°	180.0°
CL2	C24	C25	H25	1.8°	0.0°
C34	C33	H331	H332	117.4°	120.0°
C33	C34	N37	O38	178.2°	179.9°
C33	C34	N37	C39	179.6°	180.0°
C33	C34	N37	H37	0.4°	0.1°
H331	C33	C34	N37	91.9°	60.0°
H331	C33	C34	O38	86.3°	120.0°
H332	C33	C34	N37	17.5°	60.0°
H332	C33	C34	O38	164.2°	120.0°
C34	N37	C39	H37	180.0°	180.0°
C34	N37	C39	C40	108.0°	180.0°
C34	N37	C39	H391	17.2°	60.1°
C34	N37	C39	H392	126.7°	60.0°
O38	C34	N37	C39	1.4°	0.0°
O38	C34	N37	H37	178.6°	180.0°
N37	C39	C40	H391	125.3°	120.0°
N37	C39	C40	H392	125.3°	120.0°
N37	C39	H391	H392	117.1°	120.1°
N37	C39	C40	C43	68.0°	100.0°
N37	C39	C40	C50	111.7°	79.7°
H37	N37	C39	C40	72.0°	0.0°
H37	N37	C39	H391	162.7°	120.0°
H37	N37	C39	H392	53.2°	120.0°
C40	C39	H391	H392	117.1°	120.0°
C39	C40	C43	C50	179.7°	179.7°
C39	C40	C43	C44	179.7°	180.0°
C39	C40	C43	H43	0.3°	0.1°
C39	C40	C50	C47	180.0°	179.8°
C39	C40	C50	N11	7.2°	0.3°
H391	C39	C40	C43	166.7°	140.1°
H391	C39	C40	C50	13.6°	40.3°
H392	C39	C40	C43	57.3°	20.0°
H392	C39	C40	C50	123.1°	160.3°
C40	C43	C44	H43	180.0°	179.9°
C40	C43	C44	C45	0.1°	0.0°
C40	C43	C44	CL1	179.5°	180.0°
C43	C40	C50	C47	0.3°	0.6°
C43	C40	C50	N11	172.5°	179.9°
C50	C40	C43	C44	0.0°	0.3°
C50	C40	C43	H43	180.0°	179.8°
C40	C50	C47	C45	0.5°	0.5°
C40	C50	C47	N11	172.9°	179.5°
C40	C50	C47	H47	179.5°	179.7°
C40	C50	N11	N12	85.1°	39.2°
C40	C50	N11	C46	94.2°	140.5°
C43	C44	C45	CL1	179.4°	180.0°
C43	C44	C45	C47	0.2°	0.0°
C43	C44	C45	H45	179.8°	180.0°
H43	C43	C44	C45	179.9°	179.9°
H43	C43	C44	CL1	0.6°	0.1°
C44	C45	C47	H45	180.0°	180.0°
C44	C45	C47	C50	0.4°	0.2°
C44	C45	C47	H47	179.6°	180.0°
CL1	C44	C45	C47	179.2°	180.0°
CL1	C44	C45	H45	0.8°	0.0°
C45	C47	C50	H47	180.0°	179.7°
C45	C47	C50	N11	172.4°	180.0°
H45	C45	C47	C50	179.6°	179.7°
H45	C45	C47	H47	0.4°	0.0°
C47	C50	N11	N12	101.7°	140.3°
C47	C50	N11	C46	79.0°	40.0°
N11	C50	C47	H47	7.6°	0.2°
C50	N11	C46	N14	176.4°	180.0°
C50	N11	N12	N13	176.8°	179.8°
C50	N11	N12	C46	179.4°	179.8°
C50	N11	C46	H46	3.6°	0.0°
N14	N13	N12	N11	1.0°	0.4°
N13	N14	C46	N11	2.6°	0.1°
N13	N14	C46	H46	177.4°	180.0°
C46	N14	N13	N12	1.2°	0.3°
N14	C46	N11	N12	3.1°	0.2°
N14	C46	N11	H46	180.0°	180.0°
N13	N12	N11	C46	2.6°	0.4°
N12	N11	C46	H46	176.9°	179.8°

Definition date:	2004-03-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1SL3