N56

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C11	sing	1.74Å	1.74Å
C11	C12	doub	1.38Å	1.38Å	Aromatic
C11	N3	sing	1.32Å	1.33Å	Aromatic
C12	C13	sing	1.39Å	1.38Å	Aromatic
N3	C10	doub	1.33Å	1.34Å	Aromatic
C13	C14	doub	1.39Å	1.39Å	Aromatic
C10	C14	sing	1.41Å	1.38Å	Aromatic
C10	N2	sing	1.36Å	1.38Å	Aromatic
C14	N4	sing	1.38Å	1.38Å	Aromatic
N2	C9	doub	1.31Å	1.31Å	Aromatic
N4	C9	sing	1.36Å	1.36Å	Aromatic
C9	N1	sing	1.38Å	1.35Å
N1	C7	sing	1.47Å	1.46Å
N1	C8	sing	1.47Å	1.46Å
C7	C6	sing	1.53Å	1.51Å
C8	C4	sing	1.53Å	1.52Å
C6	C5	sing	1.53Å	1.52Å
C4	C5	sing	1.53Å	1.52Å
C4	N	sing	1.47Å	1.47Å
N	C3	sing	1.47Å	1.47Å
C3	C2	sing	1.51Å	1.51Å
C2	C15	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C1	C	doub	1.38Å	1.38Å	Aromatic
C16	CL2	sing	1.74Å	1.74Å
C16	C17	doub	1.38Å	1.38Å	Aromatic
C	C17	sing	1.38Å	1.38Å	Aromatic
C	CL	sing	1.74Å	1.74Å
C17	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C1	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
N	H6	sing	1.01Å	1.00Å
C4	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C5	H15	sing	1.09Å	1.10Å
C5	H16	sing	1.09Å	1.10Å
N4	H17	sing	0.97Å	1.00Å
C13	H19	sing	1.08Å	1.08Å
C12	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C11	C12	118.9°	119.3°
CL1	C11	N3	115.2°	119.3°
C12	C11	N3	125.9°	121.4°
C11	C12	C13	117.3°	119.5°
C11	C12	H20	121.3°	120.3°
C11	N3	C10	116.3°	121.5°
C12	C13	C14	117.8°	118.3°
C12	C13	H19	121.1°	120.9°
C13	C12	H20	121.4°	120.2°
N3	C10	C14	122.3°	120.0°
N3	C10	N2	128.3°	133.1°
C13	C14	C10	120.5°	119.4°
C13	C14	N4	133.8°	134.2°
C14	C13	H19	121.1°	120.9°
C14	C10	N2	109.4°	106.9°
C10	C14	N4	105.7°	106.4°
C10	N2	C9	106.3°	109.7°
C14	N4	C9	107.0°	107.1°
C14	N4	H17	126.5°	126.5°
N2	C9	N4	111.6°	109.9°
N2	C9	N1	124.4°	125.1°
N4	C9	N1	124.0°	125.0°
C9	N4	H17	126.5°	126.4°
C9	N1	C7	120.1°	111.0°
C9	N1	C8	120.1°	111.0°
C7	N1	C8	112.5°	111.2°
N1	C7	C6	110.5°	109.5°
N1	C7	H11	109.2°	109.5°
N1	C7	H12	109.3°	109.5°
N1	C8	C4	110.3°	109.5°
N1	C8	H9	109.3°	109.5°
N1	C8	H10	109.3°	109.5°
C7	C6	C5	110.8°	109.3°
C6	C7	H11	109.2°	109.5°
C6	C7	H12	109.2°	109.4°
C7	C6	H13	109.1°	109.5°
C7	C6	H14	109.1°	109.5°
C8	C4	C5	108.1°	109.3°
C8	C4	N	106.8°	109.5°
C8	C4	H8	110.2°	109.6°
C4	C8	H9	109.3°	109.4°
C4	C8	H10	109.2°	109.5°
C6	C5	C4	111.0°	109.1°
C5	C6	H13	109.2°	109.5°
C5	C6	H14	109.1°	109.5°
C6	C5	H15	109.1°	109.5°
C6	C5	H16	109.1°	109.5°
C5	C4	N	110.8°	109.5°
C5	C4	H8	110.1°	109.5°
C4	C5	H15	109.1°	109.5°
C4	C5	H16	109.1°	109.5°
C4	N	C3	113.5°	111.0°
C4	N	H6	108.4°	111.0°
N	C4	H8	110.8°	109.5°
N	C3	C2	112.1°	109.5°
N	C3	H4	108.8°	109.5°
N	C3	H5	108.8°	109.5°
C3	N	H6	108.4°	111.0°
C3	C2	C15	120.5°	120.0°
C3	C2	C1	120.5°	120.0°
C2	C3	H4	108.8°	109.5°
C2	C3	H5	108.8°	109.5°
C15	C2	C1	119.1°	120.0°
C2	C15	C16	119.7°	120.0°
C2	C15	H2	120.1°	120.0°
C2	C1	C	119.7°	120.0°
C2	C1	H3	120.2°	120.0°
C15	C16	CL2	119.0°	120.0°
C15	C16	C17	122.1°	120.0°
C16	C15	H2	120.2°	119.9°
C1	C	C17	122.1°	120.0°
C1	C	CL	119.0°	120.0°
C	C1	H3	120.2°	120.0°
CL2	C16	C17	118.9°	120.0°
C16	C17	C	117.4°	120.0°
C16	C17	H1	121.3°	120.0°
C17	C	CL	119.0°	120.0°
C	C17	H1	121.3°	120.0°
H4	C3	H5	109.5°	109.4°
H9	C8	H10	109.4°	109.5°
H11	C7	H12	109.4°	109.5°
H13	C6	H14	109.5°	109.5°
H15	C5	H16	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C11	C12	N3	179.9°	180.0°
CL1	C11	C12	C13	180.0°	180.0°
CL1	C11	N3	C10	180.0°	179.9°
CL1	C11	C12	H20	0.0°	0.0°
C11	C12	C13	H20	180.0°	180.0°
C12	C11	N3	C10	0.1°	0.1°
C11	C12	C13	C14	0.0°	0.0°
C11	C12	C13	H19	180.0°	179.9°
N3	C11	C12	C13	0.0°	0.0°
C11	N3	C10	C14	0.1°	0.1°
C11	N3	C10	N2	180.0°	179.7°
N3	C11	C12	H20	180.0°	180.0°
C12	C13	C14	H19	180.0°	179.9°
C12	C13	C14	C10	0.0°	0.0°
C12	C13	C14	N4	179.9°	180.0°
N3	C10	C14	C13	0.1°	0.0°
N3	C10	C14	N2	179.9°	179.7°
N3	C10	C14	N4	179.9°	180.0°
N3	C10	N2	C9	179.9°	179.9°
C13	C14	C10	N4	180.0°	180.0°
C13	C14	C10	N2	179.9°	179.7°
C13	C14	N4	C9	179.9°	180.0°
C13	C14	N4	H17	0.1°	0.0°
C14	C13	C12	H20	180.0°	179.9°
C14	C10	N2	C9	0.0°	0.4°
C10	C14	N4	C9	0.0°	0.0°
C10	C14	N4	H17	180.0°	180.0°
C10	C14	C13	H19	180.0°	179.9°
N2	C10	C14	N4	0.0°	0.3°
C10	N2	C9	N4	0.0°	0.4°
C10	N2	C9	N1	180.0°	179.8°
C14	N4	C9	N2	0.0°	0.2°
C14	N4	C9	H17	180.0°	180.0°
C14	N4	C9	N1	180.0°	180.0°
N4	C14	C13	H19	0.0°	0.0°
N2	C9	N4	N1	180.0°	179.8°
N2	C9	N1	C7	25.9°	124.3°
N2	C9	N1	C8	173.8°	0.0°
N2	C9	N4	H17	180.0°	179.7°
N4	C9	N1	C7	154.1°	56.0°
N4	C9	N1	C8	6.2°	179.8°
C9	N1	C7	C8	150.2°	124.1°
C9	N1	C7	C6	92.7°	174.2°
C9	N1	C8	C4	89.4°	174.1°
C9	N1	C8	H9	30.8°	54.1°
C9	N1	C8	H10	150.5°	65.9°
C9	N1	C7	H11	147.1°	54.1°
C9	N1	C7	H12	27.4°	65.9°
N1	C9	N4	H17	0.0°	0.0°
N1	C7	C6	H11	120.2°	120.0°
N1	C7	C6	H12	120.2°	120.0°
C7	N1	C8	C4	60.8°	61.7°
N1	C7	C6	C5	53.8°	59.2°
C7	N1	C8	H9	179.0°	178.3°
C7	N1	C8	H10	59.3°	58.3°
N1	C7	H11	H12	119.6°	120.0°
N1	C7	C6	H13	174.0°	60.8°
N1	C7	C6	H14	66.3°	179.1°
C8	N1	C7	C6	57.5°	61.7°
N1	C8	C4	H9	120.1°	120.0°
N1	C8	C4	H10	120.2°	120.0°
N1	C8	C4	C5	59.2°	59.2°
N1	C8	C4	N	178.4°	60.7°
N1	C8	C4	H8	61.2°	179.1°
N1	C8	H9	H10	119.6°	120.0°
C8	N1	C7	H11	62.7°	178.2°
C8	N1	C7	H12	177.6°	58.3°
C7	C6	C5	H13	120.2°	120.0°
C7	C6	C5	H14	120.2°	119.9°
C7	C6	C5	C4	55.2°	57.7°
C6	C7	H11	H12	119.5°	120.0°
C7	C6	H13	H14	119.4°	120.1°
C7	C6	C5	H15	65.1°	62.2°
C7	C6	C5	H16	175.4°	177.6°
C8	C4	C5	C6	57.0°	57.6°
C8	C4	C5	N	116.7°	120.0°
C8	C4	C5	H8	120.4°	120.0°
C8	C4	N	H8	120.0°	120.2°
C8	C4	N	C3	175.7°	155.2°
C8	C4	N	H6	63.8°	31.2°
C4	C8	H9	H10	119.6°	120.0°
C8	C4	C5	H15	63.3°	62.2°
C8	C4	C5	H16	177.2°	177.6°
C6	C5	C4	H15	120.2°	119.8°
C6	C5	C4	H16	120.2°	119.9°
C6	C5	C4	N	173.7°	62.3°
C6	C5	C4	H8	63.4°	177.6°
C5	C6	C7	H11	66.3°	179.2°
C5	C6	C7	H12	174.0°	60.8°
C5	C6	H13	H14	119.4°	120.0°
C6	C5	H15	H16	119.3°	120.2°
C5	C4	N	H8	122.5°	120.0°
C5	C4	N	C3	58.2°	85.0°
C5	C4	N	H6	178.7°	151.0°
C5	C4	C8	H9	179.3°	179.2°
C5	C4	C8	H10	61.0°	60.8°
C4	C5	C6	H13	175.4°	62.4°
C4	C5	C6	H14	65.0°	177.6°
C4	C5	H15	H16	119.3°	120.2°
C4	N	C3	H6	120.6°	124.0°
C4	N	C3	C2	85.1°	180.0°
C4	N	C3	H4	154.6°	60.0°
C4	N	C3	H5	35.4°	60.0°
N	C4	C8	H9	61.4°	59.3°
N	C4	C8	H10	58.3°	179.2°
N	C4	C5	H15	53.4°	177.8°
N	C4	C5	H16	66.1°	57.6°
N	C3	C2	H4	120.4°	120.1°
N	C3	C2	H5	120.4°	120.0°
N	C3	C2	C15	97.5°	90.0°
N	C3	C2	C1	82.5°	89.9°
N	C3	H4	H5	118.8°	120.0°
C3	N	C4	H8	64.4°	35.1°
C3	C2	C15	C1	180.0°	179.9°
C3	C2	C15	C16	180.0°	180.0°
C3	C2	C1	C	180.0°	179.7°
C3	C2	C15	H2	0.0°	0.1°
C3	C2	C1	H3	0.0°	0.0°
C2	C3	H4	H5	118.8°	120.0°
C2	C3	N	H6	35.5°	56.0°
C2	C15	C16	H2	180.0°	180.0°
C15	C2	C1	C	0.0°	0.4°
C2	C15	C16	CL2	180.0°	179.9°
C2	C15	C16	C17	0.0°	0.2°
C15	C2	C1	H3	179.9°	179.9°
C15	C2	C3	H4	142.1°	150.0°
C15	C2	C3	H5	22.9°	30.0°
C1	C2	C15	C16	0.0°	0.1°
C2	C1	C	H3	180.0°	179.7°
C2	C1	C	C17	0.0°	0.4°
C2	C1	C	CL	180.0°	179.7°
C1	C2	C15	H2	180.0°	180.0°
C1	C2	C3	H4	37.9°	30.1°
C1	C2	C3	H5	157.1°	150.1°
C15	C16	CL2	C17	180.0°	179.7°
C15	C16	C17	C	0.0°	0.2°
C15	C16	C17	H1	180.0°	179.7°
C1	C	C17	C16	0.0°	0.1°
C1	C	C17	CL	180.0°	180.0°
C1	C	C17	H1	180.0°	180.0°
CL2	C16	C17	C	180.0°	179.9°
CL2	C16	C17	H1	0.0°	0.0°
CL2	C16	C15	H2	0.0°	0.0°
C16	C17	C	H1	180.0°	180.0°
C16	C17	C	CL	180.0°	180.0°
C17	C16	C15	H2	180.0°	179.7°
C17	C	C1	H3	179.9°	179.9°
CL	C	C17	H1	0.0°	0.0°
CL	C	C1	H3	0.0°	0.0°
H4	C3	N	H6	84.9°	64.0°
H5	C3	N	H6	155.9°	176.0°
H6	N	C4	H8	56.2°	88.9°
H8	C4	C8	H9	58.9°	60.9°
H8	C4	C8	H10	178.6°	59.1°
H8	C4	C5	H15	176.3°	57.8°
H8	C4	C5	H16	56.8°	62.4°
H11	C7	C6	H13	53.9°	59.3°
H11	C7	C6	H14	173.5°	60.9°
H12	C7	C6	H13	65.8°	179.2°
H12	C7	C6	H14	53.8°	59.1°
H13	C6	C5	H15	55.1°	177.8°
H13	C6	C5	H16	64.4°	57.6°
H14	C6	C5	H15	174.8°	57.7°
H14	C6	C5	H16	55.3°	62.5°
H19	C13	C12	H20	0.0°	0.0°

Release date:	2017-01-25
Definition date:	2016-04-04
Last modified:	2017-01-20
Release status:	REL
Processing site:	RCSB
Derived from:	5J58