679

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.42Å	Aromatic
C1	C6	sing	1.40Å	1.43Å	Aromatic
C1	HC1	sing	1.08Å	1.10Å
C2	C3	sing	1.38Å	1.41Å	Aromatic
C2	HC2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.42Å	Aromatic
C3	HC3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.42Å	Aromatic
C4	CL7	sing	1.74Å	1.70Å
C5	C6	doub	1.40Å	1.43Å	Aromatic
C5	HC5	sing	1.08Å	1.10Å
C6	C8	sing	1.48Å	1.43Å
C8	C9	doub	1.37Å	1.44Å
C8	C11	sing	1.47Å	1.42Å
C9	C10	sing	1.48Å	1.39Å
C9	N15	sing	1.38Å	1.41Å
C10	O13	doub	1.21Å	1.24Å
C10	N14	sing	1.34Å	1.34Å
C11	O12	doub	1.22Å	1.24Å
C11	N14	sing	1.34Å	1.33Å
N14	H14	sing	0.97Å	1.02Å
N15	C16	sing	1.40Å	1.40Å
N15	H15	sing	0.97Å	1.02Å
C16	C17	doub	1.39Å	1.44Å	Aromatic
C16	C21	sing	1.39Å	1.43Å	Aromatic
C17	C18	sing	1.38Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	doub	1.38Å	1.42Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C19	C20	sing	1.40Å	1.45Å	Aromatic
C19	CL2	sing	1.74Å	1.68Å
C20	C21	doub	1.40Å	1.44Å	Aromatic
C20	C23	sing	1.48Å	1.37Å
C21	H21	sing	1.08Å	1.10Å
C23	O24	doub	1.21Å	1.26Å
C23	O25	sing	1.35Å	1.26Å
O25	H25	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.1°	119.9°
C2	C1	HC1	119.0°	120.1°
C1	C2	C3	120.2°	120.2°
C1	C2	HC2	120.2°	119.9°
C6	C1	HC1	119.9°	120.0°
C1	C6	C5	118.2°	119.6°
C1	C6	C8	121.0°	120.2°
C3	C2	HC2	119.7°	119.9°
C2	C3	C4	119.4°	120.3°
C2	C3	HC3	120.0°	119.9°
C4	C3	HC3	120.6°	119.8°
C3	C4	C5	120.7°	120.1°
C3	C4	CL7	119.9°	119.9°
C5	C4	CL7	119.4°	120.0°
C4	C5	C6	120.5°	119.9°
C4	C5	HC5	119.5°	120.1°
C6	C5	HC5	120.1°	120.0°
C5	C6	C8	120.8°	120.2°
C6	C8	C9	130.6°	126.8°
C6	C8	C11	125.2°	126.8°
C9	C8	C11	104.2°	106.5°
C8	C9	C10	106.5°	106.2°
C8	C9	N15	131.7°	126.8°
C8	C11	O12	125.4°	125.6°
C8	C11	N14	110.1°	108.7°
C10	C9	N15	121.8°	126.9°
C9	C10	O13	124.2°	125.7°
C9	C10	N14	109.9°	108.4°
C9	N15	C16	134.5°	120.0°
C9	N15	H15	103.6°	120.0°
O13	C10	N14	125.9°	125.8°
C10	N14	C11	109.2°	110.1°
C10	N14	H14	125.8°	125.0°
O12	C11	N14	124.5°	125.7°
C11	N14	H14	125.1°	124.9°
C16	N15	H15	103.6°	120.0°
N15	C16	C17	121.5°	120.0°
N15	C16	C21	118.8°	120.0°
C17	C16	C21	119.7°	120.0°
C16	C17	C18	120.3°	120.3°
C16	C17	H17	121.1°	119.9°
C16	C21	C20	121.4°	119.8°
C16	C21	H21	118.9°	120.2°
C18	C17	H17	118.6°	119.9°
C17	C18	C19	119.8°	120.3°
C17	C18	H18	119.6°	119.9°
C19	C18	H18	120.6°	119.8°
C18	C19	C20	122.5°	119.9°
C18	C19	CL2	112.1°	120.0°
C20	C19	CL2	125.4°	120.1°
C19	C20	C21	116.4°	119.8°
C19	C20	C23	124.4°	120.1°
C21	C20	C23	119.2°	120.1°
C20	C21	H21	119.8°	120.1°
C20	C23	O24	116.3°	120.0°
C20	C23	O25	123.1°	120.0°
O24	C23	O25	120.6°	120.0°
C23	O25	H25	123.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	HC1	180.0°	179.9°
C1	C2	C3	HC2	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.1°
C1	C2	C3	HC3	179.9°	180.0°
C2	C1	C6	C5	0.3°	0.3°
C2	C1	C6	C8	179.9°	180.0°
C6	C1	C2	C3	0.4°	0.1°
C6	C1	C2	HC2	179.6°	180.0°
C1	C6	C5	C4	0.1°	0.6°
C1	C6	C5	C8	179.8°	179.7°
C1	C6	C5	HC5	179.9°	180.0°
C1	C6	C8	C9	41.4°	120.0°
C1	C6	C8	C11	137.1°	59.9°
HC1	C1	C2	C3	179.5°	180.0°
HC1	C1	C2	HC2	0.5°	0.0°
HC1	C1	C6	C5	179.7°	179.8°
HC1	C1	C6	C8	0.1°	0.0°
C2	C3	C4	HC3	180.0°	179.9°
C2	C3	C4	C5	0.2°	0.4°
C2	C3	C4	CL7	179.3°	180.0°
HC2	C2	C3	C4	179.8°	179.9°
HC2	C2	C3	HC3	0.1°	0.0°
C3	C4	C5	CL7	179.6°	179.6°
C3	C4	C5	C6	0.3°	0.6°
C3	C4	C5	HC5	179.7°	179.9°
HC3	C3	C4	C5	179.8°	179.7°
HC3	C3	C4	CL7	0.7°	0.1°
C4	C5	C6	HC5	180.0°	179.5°
C4	C5	C6	C8	179.7°	179.7°
CL7	C4	C5	C6	179.2°	179.8°
CL7	C4	C5	HC5	0.8°	0.3°
C5	C6	C8	C9	138.9°	60.3°
C5	C6	C8	C11	42.7°	119.8°
HC5	C5	C6	C8	0.3°	0.2°
C6	C8	C9	C11	178.7°	179.9°
C6	C8	C9	C10	176.6°	179.8°
C6	C8	C9	N15	4.6°	0.0°
C6	C8	C11	O12	0.3°	0.1°
C6	C8	C11	N14	179.0°	180.0°
C8	C9	C10	N15	178.9°	179.8°
C8	C9	C10	O13	176.4°	180.0°
C8	C9	C10	N14	3.7°	0.3°
C9	C8	C11	O12	179.1°	180.0°
C9	C8	C11	N14	0.2°	0.1°
C8	C9	N15	C16	18.4°	122.0°
C8	C9	N15	H15	106.9°	58.0°
C11	C8	C9	C10	2.1°	0.2°
C11	C8	C9	N15	176.7°	179.9°
C8	C11	N14	C10	2.5°	0.3°
C8	C11	O12	N14	179.2°	179.9°
C8	C11	N14	H14	177.5°	179.9°
C9	C10	O13	N14	179.9°	179.6°
C9	C10	N14	C11	3.9°	0.4°
C9	C10	N14	H14	176.1°	179.8°
C10	C9	N15	C16	160.2°	58.2°
C10	C9	N15	H15	74.5°	121.7°
N15	C9	C10	O13	4.7°	0.2°
N15	C9	C10	N14	175.3°	179.9°
C9	N15	C16	H15	125.2°	180.0°
C9	N15	C16	C17	39.1°	7.1°
C9	N15	C16	C21	140.1°	172.8°
O13	C10	N14	C11	176.2°	179.9°
O13	C10	N14	H14	3.8°	0.2°
C10	N14	C11	O12	176.8°	179.8°
C10	N14	C11	H14	180.0°	179.8°
O12	C11	N14	H14	3.2°	0.0°
N15	C16	C17	C21	179.2°	179.9°
N15	C16	C17	C18	178.8°	180.0°
N15	C16	C17	H17	1.3°	0.1°
N15	C16	C21	C20	179.1°	180.0°
N15	C16	C21	H21	0.9°	0.1°
H15	N15	C16	C17	164.4°	173.0°
H15	N15	C16	C21	14.9°	7.1°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	0.3°	0.3°
C16	C17	C18	H18	179.7°	180.0°
C17	C16	C21	C20	0.2°	0.1°
C17	C16	C21	H21	179.8°	180.0°
C21	C16	C17	C18	0.5°	0.1°
C21	C16	C17	H17	179.5°	180.0°
C16	C21	C20	C19	0.2°	0.3°
C16	C21	C20	H21	180.0°	179.9°
C16	C21	C20	C23	179.8°	180.0°
C17	C18	C19	H18	180.0°	179.7°
C17	C18	C19	C20	0.2°	0.5°
C17	C18	C19	CL2	179.5°	180.0°
H17	C17	C18	C19	179.7°	179.8°
H17	C17	C18	H18	0.3°	0.1°
C18	C19	C20	CL2	179.7°	179.5°
C18	C19	C20	C21	0.4°	0.5°
C18	C19	C20	C23	179.6°	179.8°
H18	C18	C19	C20	179.8°	179.8°
H18	C18	C19	CL2	0.5°	0.2°
C19	C20	C21	C23	180.0°	179.7°
C19	C20	C21	H21	179.8°	179.8°
C19	C20	C23	O24	113.3°	0.2°
C19	C20	C23	O25	64.3°	179.7°
CL2	C19	C20	C21	179.2°	179.9°
CL2	C19	C20	C23	0.8°	0.3°
C21	C20	C23	O24	66.8°	179.9°
C21	C20	C23	O25	115.7°	0.0°
C23	C20	C21	H21	0.2°	0.1°
C20	C23	O24	O25	177.6°	180.0°
C20	C23	O25	H25	180.0°	180.0°
O24	C23	O25	H25	2.6°	0.0°

Definition date:	2003-08-06
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1Q4L