230

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C4	sing	1.40Å	1.38Å
N1	C7	sing	1.35Å	1.35Å
N1	HN1	sing	0.97Å	1.00Å
N3	C15	sing	1.35Å	1.43Å
N3	C14	sing	1.36Å	1.53Å
N3	C1	sing	1.40Å	1.39Å
C4	C3	doub	1.39Å	1.45Å	Aromatic
C4	C5	sing	1.39Å	1.45Å	Aromatic
C5	C6	doub	1.38Å	1.43Å	Aromatic
C5	F1	sing	1.35Å	1.34Å
C6	C1	sing	1.39Å	1.45Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	O1	doub	1.21Å	1.22Å
C7	C21	sing	1.51Å	1.56Å
C8	C9	sing	1.38Å	1.41Å	Aromatic
C8	CL1	sing	1.74Å	1.71Å
C8	C13	doub	1.38Å	1.45Å	Aromatic
C10	C9	doub	1.38Å	1.42Å	Aromatic
C10	C11	sing	1.39Å	1.47Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C13	C12	sing	1.38Å	1.44Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	C16	sing	1.40Å	1.51Å
C15	O2	doub	1.22Å	1.24Å
C17	C16	doub	1.36Å	1.39Å
C17	C18	sing	1.40Å	1.50Å
C17	H17	sing	1.08Å	1.08Å
C20	C21	sing	1.55Å	1.54Å
C20	C19	sing	1.55Å	1.53Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C21	N4	sing	1.47Å	1.50Å
C21	H21	sing	1.09Å	1.10Å
C22	N4	sing	1.47Å	1.46Å
C22	C19	sing	1.54Å	1.51Å
C22	H221	sing	1.09Å	1.10Å
C22	H222	sing	1.09Å	1.10Å
C24	O3	sing	1.43Å	1.10Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C24	H243	sing	1.09Å	1.10Å
C1	C2	doub	1.39Å	1.45Å	Aromatic
C2	C3	sing	1.38Å	1.43Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	N2	sing	1.40Å	1.39Å
C11	C12	doub	1.39Å	1.43Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
N2	C23	sing	1.35Å	1.40Å
N2	HN2	sing	0.97Å	1.00Å
C14	C18	doub	1.35Å	1.37Å
C14	H14	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	O3	sing	1.43Å	1.42Å
C19	H19	sing	1.09Å	1.10Å
N4	C23	sing	1.35Å	1.40Å
C23	O4	doub	1.22Å	1.24Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N1	C7	127.1°	120.0°
C4	N1	HN1	116.4°	120.0°
N1	C4	C3	122.8°	120.1°
N1	C4	C5	118.9°	120.0°
C7	N1	HN1	116.5°	120.0°
N1	C7	O1	125.0°	120.0°
N1	C7	C21	115.5°	120.0°
C15	N3	C14	120.9°	120.7°
C15	N3	C1	121.9°	119.6°
N3	C15	C16	117.8°	120.0°
N3	C15	O2	125.8°	120.0°
C14	N3	C1	117.2°	119.6°
N3	C14	C18	120.1°	120.7°
N3	C14	H14	120.0°	119.6°
N3	C1	C6	121.2°	120.0°
N3	C1	C2	119.5°	120.0°
C3	C4	C5	118.3°	120.0°
C4	C3	C2	119.9°	120.1°
C4	C3	H3	120.0°	119.9°
C4	C5	C6	122.2°	119.9°
C4	C5	F1	119.8°	120.1°
C6	C5	F1	118.0°	120.0°
C5	C6	C1	119.1°	120.0°
C5	C6	H6	120.4°	120.0°
C1	C6	H6	120.5°	120.0°
C6	C1	C2	119.3°	120.0°
O1	C7	C21	119.5°	120.1°
C7	C21	C20	100.6°	110.4°
C7	C21	N4	117.7°	110.3°
C7	C21	H21	107.9°	110.4°
C9	C8	CL1	118.1°	119.9°
C9	C8	C13	121.7°	120.2°
C8	C9	C10	119.3°	120.0°
C8	C9	H9	120.3°	120.0°
CL1	C8	C13	120.1°	119.9°
C8	C13	C12	119.0°	120.0°
C8	C13	H13	120.5°	120.0°
C9	C10	C11	121.0°	120.0°
C9	C10	H10	119.5°	120.0°
C10	C9	H9	120.4°	120.0°
C11	C10	H10	119.5°	120.0°
C10	C11	N2	124.9°	120.1°
C10	C11	C12	118.6°	119.9°
C12	C13	H13	120.5°	120.0°
C13	C12	C11	120.4°	120.0°
C13	C12	H12	119.8°	120.0°
C16	C15	O2	116.4°	120.0°
C15	C16	C17	119.4°	119.4°
C15	C16	H16	120.3°	120.3°
C16	C17	C18	123.2°	119.3°
C16	C17	H17	118.4°	120.4°
C17	C16	H16	120.3°	120.3°
C18	C17	H17	118.4°	120.3°
C17	C18	C14	118.7°	119.9°
C17	C18	H18	120.7°	120.1°
C21	C20	C19	109.9°	101.6°
C21	C20	H201	109.3°	111.0°
C21	C20	H202	109.2°	111.0°
C20	C21	N4	101.7°	104.8°
C20	C21	H21	122.6°	110.4°
C19	C20	H201	109.3°	111.0°
C19	C20	H202	109.2°	111.0°
C20	C19	C22	107.1°	103.0°
C20	C19	O3	100.9°	110.7°
C20	C19	H19	115.3°	110.7°
H201	C20	H202	109.8°	111.0°
N4	C21	H21	107.0°	110.4°
C21	N4	C22	115.6°	108.7°
C21	N4	C23	120.9°	125.7°
N4	C22	C19	105.8°	107.2°
N4	C22	H221	110.7°	109.9°
N4	C22	H222	111.5°	109.9°
C22	N4	C23	123.6°	125.6°
C19	C22	H221	110.7°	109.9°
C19	C22	H222	111.5°	109.9°
C22	C19	O3	106.7°	110.7°
C22	C19	H19	110.3°	110.7°
H221	C22	H222	106.7°	110.0°
O3	C24	H241	109.5°	109.5°
O3	C24	H242	109.4°	109.5°
O3	C24	H243	109.4°	109.5°
C24	O3	C19	158.5°	114.0°
H241	C24	H242	109.5°	109.4°
H241	C24	H243	109.5°	109.5°
H242	C24	H243	109.5°	109.5°
C1	C2	C3	121.2°	120.0°
C1	C2	H2	119.4°	120.0°
C3	C2	H2	119.4°	120.0°
C2	C3	H3	120.0°	120.0°
N2	C11	C12	116.5°	120.0°
C11	N2	C23	127.7°	120.0°
C11	N2	HN2	116.2°	120.0°
C11	C12	H12	119.8°	120.0°
C23	N2	HN2	116.2°	120.0°
N2	C23	N4	117.6°	120.0°
N2	C23	O4	123.1°	120.0°
C18	C14	H14	119.9°	119.7°
C14	C18	H18	120.7°	120.0°
O3	C19	H19	115.7°	110.8°
N4	C23	O4	119.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	N1	C7	HN1	180.0°	179.7°
N1	C4	C3	C5	180.0°	179.7°
N1	C4	C5	C6	179.8°	180.0°
N1	C4	C5	F1	0.1°	0.0°
C4	N1	C7	O1	0.1°	5.7°
C4	N1	C7	C21	179.5°	174.3°
N1	C4	C3	C2	179.8°	179.7°
N1	C4	C3	H3	0.2°	0.1°
C7	N1	C4	C3	65.1°	24.8°
C7	N1	C4	C5	114.9°	155.0°
N1	C7	O1	C21	179.6°	180.0°
N1	C7	C21	C20	107.7°	80.0°
N1	C7	C21	N4	1.7°	164.6°
N1	C7	C21	H21	122.8°	42.3°
HN1	N1	C4	C3	114.9°	155.5°
HN1	N1	C4	C5	65.1°	24.7°
HN1	N1	C7	O1	179.9°	174.0°
HN1	N1	C7	C21	0.5°	6.0°
C15	N3	C14	C1	179.9°	179.7°
C15	N3	C1	C6	97.3°	65.2°
N3	C15	C16	O2	179.9°	180.0°
N3	C15	C16	C17	0.1°	0.0°
C15	N3	C1	C2	82.8°	114.8°
C15	N3	C14	C18	0.1°	0.0°
C15	N3	C14	H14	179.9°	180.0°
N3	C15	C16	H16	180.0°	179.9°
C14	N3	C1	C6	82.9°	114.6°
C14	N3	C15	C16	0.1°	0.0°
C14	N3	C15	O2	180.0°	180.0°
N3	C14	C18	C17	0.0°	0.1°
C14	N3	C1	C2	97.1°	65.4°
N3	C14	C18	H14	180.0°	180.0°
N3	C14	C18	H18	180.0°	180.0°
N3	C1	C6	C5	180.0°	180.0°
N3	C1	C6	C2	180.0°	180.0°
N3	C1	C6	H6	0.0°	0.1°
C1	N3	C15	C16	179.8°	179.7°
C1	N3	C15	O2	0.1°	0.2°
N3	C1	C2	C3	179.9°	179.7°
N3	C1	C2	H2	0.1°	0.0°
C1	N3	C14	C18	179.8°	179.8°
C1	N3	C14	H14	0.2°	0.3°
C3	C4	C5	C6	0.2°	0.2°
C3	C4	C5	F1	179.9°	179.8°
C4	C3	C2	C1	0.0°	0.6°
C4	C3	C2	H3	180.0°	179.7°
C4	C3	C2	H2	180.0°	179.6°
C4	C5	C6	F1	179.9°	180.0°
C4	C5	C6	C1	0.1°	0.1°
C4	C5	C6	H6	179.9°	179.9°
C5	C4	C3	C2	0.1°	0.6°
C5	C4	C3	H3	179.8°	179.7°
C5	C6	C1	H6	180.0°	179.9°
C5	C6	C1	C2	0.0°	0.0°
F1	C5	C6	C1	180.0°	179.9°
F1	C5	C6	H6	0.0°	0.0°
C6	C1	C2	C3	0.0°	0.3°
C6	C1	C2	H2	180.0°	180.0°
H6	C6	C1	C2	180.0°	179.9°
O1	C7	C21	C20	71.9°	100.0°
O1	C7	C21	N4	178.7°	15.4°
O1	C7	C21	H21	57.6°	137.8°
C7	C21	C20	N4	121.5°	118.8°
C7	C21	C20	H21	119.4°	122.3°
C7	C21	C20	C19	121.1°	155.8°
C7	C21	C20	H201	118.9°	86.1°
C7	C21	C20	H202	1.2°	37.8°
C7	C21	N4	H21	121.6°	122.3°
C7	C21	N4	C22	108.6°	143.0°
C7	C21	N4	C23	71.8°	37.0°
C9	C8	CL1	C13	179.7°	179.8°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.1°	0.5°
C8	C9	C10	H10	179.9°	179.9°
C9	C8	C13	C12	0.3°	0.1°
C9	C8	C13	H13	179.7°	180.0°
CL1	C8	C9	C10	179.4°	180.0°
CL1	C8	C13	C12	179.4°	179.7°
CL1	C8	C13	H13	0.6°	0.2°
CL1	C8	C9	H9	0.6°	0.0°
C13	C8	C9	C10	0.3°	0.2°
C8	C13	C12	H13	180.0°	179.9°
C13	C8	C9	H9	179.7°	179.7°
C8	C13	C12	C11	0.0°	0.0°
C8	C13	C12	H12	180.0°	180.0°
C9	C10	C11	H10	180.0°	179.4°
C9	C10	C11	N2	179.2°	180.0°
C9	C10	C11	C12	0.4°	0.6°
C10	C11	C12	C13	0.4°	0.3°
C11	C10	C9	H9	179.9°	179.4°
C10	C11	N2	C12	179.6°	179.4°
C10	C11	C12	H12	179.6°	179.7°
C10	C11	N2	C23	24.1°	154.2°
C10	C11	N2	HN2	155.9°	25.8°
H10	C10	C9	H9	0.1°	0.0°
H10	C10	C11	N2	0.9°	0.6°
H10	C10	C11	C12	179.6°	180.0°
C13	C12	C11	N2	179.2°	179.7°
C13	C12	C11	H12	180.0°	180.0°
H13	C13	C12	C11	180.0°	179.9°
H13	C13	C12	H12	0.0°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H17	179.9°	180.0°
O2	C15	C16	C17	179.9°	180.0°
O2	C15	C16	H16	0.1°	0.0°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C14	0.1°	0.1°
C16	C17	C18	H18	179.9°	180.0°
C17	C18	C14	H18	180.0°	179.9°
C17	C18	C14	H14	180.0°	180.0°
C18	C17	C16	H16	179.9°	180.0°
H17	C17	C18	C14	179.9°	180.0°
H17	C17	C16	H16	0.1°	0.0°
H17	C17	C18	H18	0.0°	0.0°
C21	C20	C19	H201	120.0°	118.0°
C21	C20	C19	H202	119.9°	118.1°
C21	C20	H201	H202	119.8°	123.9°
C20	C21	N4	H21	129.7°	118.9°
C20	C21	N4	C22	0.2°	24.1°
C21	C20	C19	C22	0.5°	35.5°
C21	C20	C19	O3	111.0°	153.9°
C21	C20	C19	H19	123.6°	82.8°
C20	C21	N4	C23	179.5°	155.8°
C19	C20	H201	H202	119.8°	123.9°
C19	C20	C21	N4	0.4°	37.0°
C19	C20	C21	H21	119.5°	81.9°
C20	C19	C22	N4	0.4°	22.2°
C20	C19	C22	O3	107.4°	118.4°
C20	C19	C22	H19	126.2°	118.4°
C20	C19	C22	H221	120.4°	141.6°
C20	C19	C22	H222	121.0°	97.2°
C20	C19	O3	C24	97.7°	150.0°
C20	C19	O3	H19	125.2°	123.2°
H201	C20	C21	N4	119.6°	155.1°
H201	C20	C21	H21	0.5°	36.1°
H201	C20	C19	C22	119.5°	153.5°
H201	C20	C19	O3	129.0°	88.1°
H201	C20	C19	H19	3.6°	35.2°
H202	C20	C21	N4	120.3°	81.0°
H202	C20	C21	H21	120.7°	160.0°
H202	C20	C19	C22	120.3°	82.5°
H202	C20	C19	O3	8.9°	35.8°
H202	C20	C19	H19	116.5°	159.1°
C21	N4	C22	C23	179.6°	179.9°
C21	N4	C22	C19	0.1°	1.1°
C21	N4	C22	H221	120.1°	118.3°
C21	N4	C22	H222	121.3°	120.5°
C21	N4	C23	N2	179.2°	180.0°
C21	N4	C23	O4	0.4°	0.0°
H21	C21	N4	C22	129.8°	94.7°
H21	C21	N4	C23	49.8°	85.3°
N4	C22	C19	H221	120.0°	119.4°
N4	C22	C19	H222	121.4°	119.4°
N4	C22	H221	H222	121.5°	121.1°
C22	N4	C23	N2	0.4°	0.1°
N4	C22	C19	O3	107.1°	140.6°
N4	C22	C19	H19	126.6°	96.2°
C22	N4	C23	O4	180.0°	179.9°
C19	C22	H221	H222	121.5°	121.1°
C22	C19	O3	C24	150.6°	96.4°
C22	C19	O3	H19	123.1°	123.2°
C19	C22	N4	C23	179.7°	178.9°
H221	C22	C19	O3	12.9°	100.0°
H221	C22	C19	H19	113.4°	23.2°
H221	C22	N4	C23	60.3°	61.7°
H222	C22	C19	O3	131.5°	21.2°
H222	C22	C19	H19	5.1°	144.4°
H222	C22	N4	C23	58.3°	59.4°
O3	C24	H241	H242	120.0°	120.0°
O3	C24	H241	H243	120.0°	120.1°
O3	C24	H242	H243	120.0°	120.0°
C24	O3	C19	H19	27.5°	26.8°
H241	C24	H242	H243	120.0°	120.0°
H241	C24	O3	C19	98.0°	60.0°
H242	C24	O3	C19	141.9°	60.0°
H243	C24	O3	C19	22.0°	180.0°
C1	C2	C3	H2	180.0°	179.7°
C1	C2	C3	H3	179.9°	179.6°
H2	C2	C3	H3	0.0°	0.1°
N2	C11	C12	H12	0.8°	0.3°
C11	N2	C23	HN2	180.0°	179.9°
C11	N2	C23	N4	168.3°	174.3°
C11	N2	C23	O4	12.1°	5.7°
C12	C11	N2	C23	155.5°	26.5°
C12	C11	N2	HN2	24.5°	153.6°
N2	C23	N4	O4	179.6°	179.9°
HN2	N2	C23	N4	11.7°	5.8°
HN2	N2	C23	O4	167.9°	174.3°
H14	C14	C18	H18	0.0°	0.0°

Definition date:	2007-04-26
Last modified:	2021-03-01
Release status:	REL
Processing site:	PDBJ