1HX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C7	sing	1.53Å	1.53Å
C7	N8	sing	1.46Å	1.45Å
C7	C4	sing	1.51Å	1.49Å
CL2	C5	sing	1.74Å	1.78Å
N8	C9	sing	1.35Å	1.33Å
C16	C15	sing	1.39Å	1.38Å	Aromatic
C16	C12	doub	1.38Å	1.41Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C9	C12	sing	1.47Å	1.50Å
C9	O11	doub	1.22Å	1.22Å
C15	C14	doub	1.38Å	1.39Å	Aromatic
F20	C3	sing	1.35Å	1.35Å
C12	N13	sing	1.37Å	1.35Å	Aromatic
C3	C2	doub	1.39Å	1.39Å	Aromatic
C6	C1	doub	1.38Å	1.38Å	Aromatic
C14	N13	sing	1.37Å	1.33Å	Aromatic
C14	C18	sing	1.43Å	1.34Å
C2	C1	sing	1.38Å	1.39Å	Aromatic
N13	C17	sing	1.47Å	1.50Å
C18	N19	trip	1.14Å	1.17Å
C6	H1	sing	1.08Å	1.08Å
C1	H2	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
N8	H8	sing	0.97Å	1.00Å
C16	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C17	H11	sing	1.09Å	1.10Å
C17	H12	sing	1.09Å	1.10Å
C17	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C7	N8	109.4°	109.4°
C10	C7	C4	108.2°	109.5°
C10	C7	H4	109.0°	109.4°
C7	C10	H5	109.5°	109.5°
C7	C10	H6	109.5°	109.5°
C7	C10	H7	109.5°	109.5°
N8	C7	C4	110.4°	109.5°
C7	N8	C9	120.6°	120.0°
N8	C7	H4	110.2°	109.5°
C7	N8	H8	119.7°	120.0°
C7	C4	C5	122.4°	120.0°
C7	C4	C3	119.7°	120.0°
C4	C7	H4	109.5°	109.5°
CL2	C5	C4	120.3°	120.0°
CL2	C5	C6	117.2°	120.0°
N8	C9	C12	120.5°	120.0°
N8	C9	O11	121.1°	120.0°
C9	N8	H8	119.8°	120.0°
C15	C16	C12	108.6°	107.4°
C16	C15	C14	102.1°	107.5°
C15	C16	H9	125.7°	126.3°
C16	C15	H10	128.9°	126.2°
C16	C12	C9	125.4°	125.9°
C16	C12	N13	109.0°	108.2°
C12	C16	H9	125.7°	126.3°
C5	C4	C3	117.9°	120.0°
C4	C5	C6	122.5°	120.0°
C4	C3	F20	120.3°	120.1°
C4	C3	C2	119.7°	119.9°
C5	C6	C1	119.3°	120.0°
C5	C6	H1	120.3°	120.0°
C12	C9	O11	118.4°	120.0°
C9	C12	N13	125.6°	126.0°
C15	C14	N13	115.0°	108.2°
C15	C14	C18	124.4°	125.9°
C14	C15	H10	128.9°	126.3°
F20	C3	C2	120.0°	120.0°
C12	N13	C14	105.2°	108.7°
C12	N13	C17	129.7°	125.7°
C3	C2	C1	122.2°	120.0°
C3	C2	H3	118.9°	120.0°
C6	C1	C2	118.3°	120.1°
C1	C6	H1	120.4°	120.0°
C6	C1	H2	120.8°	120.0°
N13	C14	C18	120.5°	125.9°
C14	N13	C17	125.0°	125.7°
C14	C18	N19	177.0°	180.0°
C2	C1	H2	120.8°	120.0°
C1	C2	H3	118.9°	120.0°
N13	C17	H11	109.5°	109.5°
N13	C17	H12	109.4°	109.5°
N13	C17	H13	109.4°	109.5°
H5	C10	H6	109.5°	109.5°
H5	C10	H7	109.5°	109.4°
H6	C10	H7	109.5°	109.5°
H11	C17	H12	109.5°	109.4°
H11	C17	H13	109.5°	109.5°
H12	C17	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C7	N8	C4	118.9°	120.0°
C10	C7	N8	H4	119.9°	119.9°
C10	C7	C4	H4	118.7°	120.0°
C10	C7	N8	C9	156.7°	85.0°
C10	C7	C4	C5	107.5°	105.0°
C10	C7	C4	C3	72.0°	75.3°
C7	C10	H5	H6	120.0°	120.0°
C7	C10	H5	H7	120.0°	120.0°
C7	C10	H6	H7	120.0°	120.0°
C10	C7	N8	H8	23.4°	95.0°
N8	C7	C4	H4	121.6°	120.0°
C7	N8	C9	H8	180.0°	179.9°
N8	C7	C4	C5	132.9°	135.0°
N8	C7	C4	C3	47.7°	44.7°
C7	N8	C9	C12	165.6°	174.9°
C7	N8	C9	O11	13.4°	5.1°
N8	C7	C10	H5	180.0°	180.0°
N8	C7	C10	H6	60.0°	60.0°
N8	C7	C10	H7	60.0°	60.0°
C7	C4	C5	CL2	1.5°	0.3°
C4	C7	N8	C9	84.4°	155.0°
C7	C4	C5	C3	179.5°	179.7°
C7	C4	C5	C6	179.8°	179.7°
C7	C4	C3	F20	0.0°	0.3°
C7	C4	C3	C2	179.0°	179.7°
C4	C7	C10	H5	59.7°	60.0°
C4	C7	C10	H6	179.7°	180.0°
C4	C7	C10	H7	60.4°	60.0°
C4	C7	N8	H8	95.6°	25.0°
CL2	C5	C4	C6	178.3°	180.0°
CL2	C5	C4	C3	179.0°	180.0°
CL2	C5	C6	C1	179.7°	179.9°
CL2	C5	C6	H1	0.2°	0.0°
N8	C9	C12	C16	26.1°	5.7°
N8	C9	C12	O11	179.0°	180.0°
N8	C9	C12	N13	155.5°	174.0°
C9	N8	C7	H4	36.8°	34.9°
C15	C16	C12	H9	180.0°	180.0°
C15	C16	C12	C9	178.8°	180.0°
C16	C15	C14	H10	180.0°	180.0°
C15	C16	C12	N13	0.2°	0.3°
C16	C15	C14	N13	1.3°	0.2°
C16	C15	C14	C18	179.0°	180.0°
C16	C12	C9	N13	178.4°	179.6°
C16	C12	C9	O11	152.9°	174.3°
C12	C16	C15	C14	0.6°	0.0°
C16	C12	N13	C14	0.9°	0.4°
C16	C12	N13	C17	179.3°	179.7°
C12	C16	C15	H10	179.4°	179.9°
C5	C4	C3	F20	179.5°	180.0°
C5	C4	C3	C2	0.5°	0.0°
C4	C5	C6	C1	1.4°	0.0°
C4	C5	C6	H1	178.6°	179.9°
C5	C4	C7	H4	11.3°	15.0°
C3	C4	C5	C6	0.7°	0.0°
C4	C3	F20	C2	179.0°	180.0°
C4	C3	C2	C1	1.1°	0.0°
C4	C3	C2	H3	178.9°	180.0°
C3	C4	C7	H4	169.2°	164.7°
C5	C6	C1	H1	180.0°	179.9°
C5	C6	C1	C2	0.8°	0.1°
C5	C6	C1	H2	179.2°	180.0°
C9	C12	N13	C14	179.5°	179.9°
C9	C12	N13	C17	2.1°	0.0°
C12	C9	N8	H8	14.4°	5.2°
C9	C12	C16	H9	1.2°	0.1°
O11	C9	C12	N13	25.5°	6.0°
O11	C9	N8	H8	166.6°	174.9°
C15	C14	N13	C12	1.4°	0.4°
C15	C14	N13	C18	177.8°	179.8°
C15	C14	N13	C17	179.9°	179.7°
C15	C14	C18	N19	67.0°	67.4°
C14	C15	C16	H9	179.4°	180.0°
F20	C3	C2	C1	179.9°	180.0°
F20	C3	C2	H3	0.1°	0.1°
C12	N13	C14	C17	178.5°	179.9°
C12	N13	C14	C18	179.3°	179.8°
N13	C12	C16	H9	179.8°	179.8°
C12	N13	C17	H11	180.0°	94.1°
C12	N13	C17	H12	60.0°	146.0°
C12	N13	C17	H13	60.0°	26.0°
C3	C2	C1	C6	0.4°	0.0°
C3	C2	C1	H3	180.0°	180.0°
C3	C2	C1	H2	179.6°	180.0°
C6	C1	C2	H2	180.0°	180.0°
C6	C1	C2	H3	179.6°	179.9°
N13	C14	C18	N19	110.7°	112.3°
N13	C14	C15	H10	178.7°	179.8°
C14	N13	C17	H11	1.9°	85.8°
C14	N13	C17	H12	121.9°	34.2°
C14	N13	C17	H13	118.1°	154.1°
C18	C14	N13	C17	2.2°	0.1°
C18	C14	C15	H10	1.0°	0.1°
C2	C1	C6	H1	179.2°	179.9°
N13	C17	H11	H12	120.0°	120.0°
N13	C17	H11	H13	120.0°	120.0°
N13	C17	H12	H13	119.9°	120.0°
H1	C6	C1	H2	0.9°	0.1°
H2	C1	C2	H3	0.4°	0.1°
H4	C7	C10	H5	59.4°	60.1°
H4	C7	C10	H6	60.6°	60.0°
H4	C7	C10	H7	179.4°	180.0°
H4	C7	N8	H8	143.2°	145.0°
H5	C10	H6	H7	120.0°	119.9°
H9	C16	C15	H10	0.6°	0.0°
H11	C17	H12	H13	120.0°	120.0°

Release date:	2013-03-13
Definition date:	2013-02-08
Last modified:	2013-03-08
Release status:	REL
Processing site:	RCSB
Derived from:	4ITJ