A5K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	sing	1.54Å	1.52Å
C6	N2	sing	1.44Å	1.46Å
C5	C4	sing	1.54Å	1.53Å
C4	N1	sing	1.44Å	1.46Å
N2	C7	sing	1.48Å	1.46Å
C7	C8	sing	1.46Å	1.53Å
N1	C8	sing	1.48Å	1.46Å
N1	C3	sing	1.39Å	1.35Å
C3	N	doub	1.32Å	1.33Å	Aromatic
C3	C9	sing	1.39Å	1.41Å	Aromatic
N	C2	sing	1.32Å	1.34Å	Aromatic
CL	C9	sing	1.74Å	1.73Å
C9	C10	doub	1.38Å	1.37Å	Aromatic
C2	C1	doub	1.38Å	1.38Å	Aromatic
C10	C1	sing	1.39Å	1.38Å	Aromatic
C1	C	sing	1.51Å	1.49Å
F2	C	sing	1.40Å	1.34Å
C	F	sing	1.40Å	1.34Å
C	F1	sing	1.40Å	1.34Å
C10	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.08Å	1.08Å
N2	H13	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	N2	112.6°	112.6°
C6	C5	C4	114.5°	111.8°
C6	C5	H8	108.2°	109.0°
C6	C5	H9	108.2°	109.0°
C5	C6	H10	108.7°	108.8°
C5	C6	H11	108.7°	108.8°
C6	N2	C7	113.2°	109.9°
N2	C6	H10	108.7°	108.9°
N2	C6	H11	108.7°	108.8°
C6	N2	H13	108.5°	111.0°
C5	C4	N1	111.7°	112.6°
C5	C4	H6	108.9°	108.8°
C5	C4	H7	108.9°	108.8°
C4	C5	H8	108.2°	109.0°
C4	C5	H9	108.2°	109.0°
C4	N1	C8	116.8°	109.9°
C4	N1	C3	120.9°	111.0°
N1	C4	H6	108.9°	108.8°
N1	C4	H7	108.9°	108.9°
N2	C7	C8	113.7°	112.1°
N2	C7	H4	108.4°	108.9°
N2	C7	H5	108.4°	108.9°
C7	N2	H13	108.5°	111.0°
C7	C8	N1	112.1°	112.1°
C7	C8	H2	108.8°	108.9°
C7	C8	H3	108.8°	108.9°
C8	C7	H4	108.4°	109.0°
C8	C7	H5	108.4°	108.9°
C8	N1	C3	122.2°	111.0°
N1	C8	H2	108.8°	109.0°
N1	C8	H3	108.8°	109.0°
N1	C3	N	117.0°	119.7°
N1	C3	C9	122.2°	119.7°
N	C3	C9	120.8°	120.6°
C3	N	C2	118.6°	121.7°
C3	C9	CL	121.1°	120.5°
C3	C9	C10	119.6°	119.1°
N	C2	C1	123.9°	120.9°
N	C2	H12	118.1°	119.6°
CL	C9	C10	119.3°	120.5°
C9	C10	C1	119.5°	118.5°
C9	C10	H1	120.2°	120.8°
C2	C1	C10	117.6°	119.3°
C2	C1	C	120.9°	120.3°
C1	C2	H12	118.1°	119.5°
C10	C1	C	121.5°	120.3°
C1	C10	H1	120.2°	120.8°
C1	C	F2	112.7°	109.5°
C1	C	F	112.7°	109.4°
C1	C	F1	112.7°	109.5°
F2	C	F	106.0°	109.5°
F2	C	F1	105.9°	109.5°
F	C	F1	106.1°	109.5°
H2	C8	H3	109.5°	108.9°
H4	C7	H5	109.5°	108.9°
H6	C4	H7	109.5°	108.9°
H8	C5	H9	109.4°	109.0°
H10	C6	H11	109.5°	108.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	N2	H10	120.5°	120.9°
C5	C6	N2	H11	120.5°	120.8°
C6	C5	C4	H8	120.8°	120.5°
C6	C5	C4	H9	120.8°	120.6°
C6	C5	C4	N1	66.0°	41.0°
C5	C6	N2	C7	79.5°	94.4°
C6	C5	C4	H6	173.7°	79.8°
C6	C5	C4	H7	54.4°	161.8°
C6	C5	H8	H9	117.7°	118.9°
C5	C6	H10	H11	118.6°	118.4°
C5	C6	N2	H13	160.0°	142.5°
N2	C6	C5	C4	52.5°	41.2°
C6	N2	C7	H13	120.5°	123.1°
C6	N2	C7	C8	91.6°	80.4°
C6	N2	C7	H4	29.0°	159.0°
C6	N2	C7	H5	147.8°	40.3°
N2	C6	C5	H8	68.2°	161.7°
N2	C6	C5	H9	173.3°	79.4°
N2	C6	H10	H11	118.6°	118.4°
C5	C4	N1	H6	120.3°	120.7°
C5	C4	N1	H7	120.3°	120.7°
C5	C4	N1	C8	92.8°	94.3°
C5	C4	N1	C3	84.1°	142.5°
C5	C4	H6	H7	118.9°	118.4°
C4	C5	H8	H9	117.7°	118.9°
C4	C5	C6	H10	67.9°	79.8°
C4	C5	C6	H11	173.0°	161.9°
C4	N1	C8	C7	51.5°	80.4°
C4	N1	C8	C3	176.9°	123.2°
C4	N1	C3	N	65.5°	61.8°
C4	N1	C3	C9	114.0°	118.2°
C4	N1	C8	H2	68.9°	159.0°
C4	N1	C8	H3	171.9°	40.2°
N1	C4	H6	H7	119.0°	118.5°
N1	C4	C5	H8	54.8°	79.6°
N1	C4	C5	H9	173.3°	161.6°
N2	C7	C8	H4	120.6°	120.7°
N2	C7	C8	H5	120.6°	120.6°
N2	C7	C8	N1	30.8°	60.7°
N2	C7	C8	H2	151.2°	178.6°
N2	C7	C8	H3	89.6°	59.9°
N2	C7	H4	H5	118.1°	118.7°
C7	N2	C6	H10	41.0°	26.5°
C7	N2	C6	H11	160.1°	144.8°
C7	C8	N1	H2	120.4°	120.6°
C7	C8	N1	H3	120.4°	120.6°
C7	C8	N1	C3	125.3°	156.4°
C7	C8	H2	H3	118.8°	118.7°
C8	C7	H4	H5	118.1°	118.7°
C8	C7	N2	H13	147.9°	156.5°
C8	N1	C3	N	117.7°	60.8°
C8	N1	C3	C9	62.7°	119.2°
N1	C8	H2	H3	118.8°	118.8°
N1	C8	C7	H4	89.8°	178.6°
N1	C8	C7	H5	151.4°	59.9°
C8	N1	C4	H6	146.8°	26.4°
C8	N1	C4	H7	27.5°	144.9°
N1	C3	N	C9	179.5°	180.0°
N1	C3	N	C2	179.9°	179.7°
N1	C3	C9	CL	0.7°	0.0°
N1	C3	C9	C10	179.3°	180.0°
C3	N1	C8	H2	114.3°	35.8°
C3	N1	C8	H3	5.0°	83.0°
C3	N1	C4	H6	36.2°	96.8°
C3	N1	C4	H7	155.6°	21.8°
N	C3	C9	CL	178.8°	180.0°
N	C3	C9	C10	0.2°	0.0°
C3	N	C2	C1	0.7°	0.5°
C3	N	C2	H12	179.3°	180.0°
C9	C3	N	C2	0.6°	0.3°
C3	C9	CL	C10	178.6°	180.0°
C3	C9	C10	C1	0.7°	0.0°
C3	C9	C10	H1	179.3°	179.8°
N	C2	C1	H12	180.0°	179.5°
N	C2	C1	C10	0.2°	0.5°
N	C2	C1	C	179.8°	179.4°
CL	C9	C10	C1	179.4°	179.9°
CL	C9	C10	H1	0.6°	0.3°
C9	C10	C1	C2	0.6°	0.2°
C9	C10	C1	H1	180.0°	179.8°
C9	C10	C1	C	179.4°	179.7°
C2	C1	C10	C	180.0°	179.9°
C2	C1	C	F2	91.3°	29.9°
C2	C1	C	F	28.7°	90.1°
C2	C1	C	F1	148.8°	149.9°
C2	C1	C10	H1	179.4°	180.0°
C10	C1	C	F2	88.7°	150.0°
C10	C1	C	F	151.3°	90.0°
C10	C1	C	F1	31.1°	29.9°
C10	C1	C2	H12	179.8°	180.0°
C1	C	F2	F	123.8°	120.0°
C1	C	F2	F1	123.7°	120.0°
C1	C	F	F1	123.9°	120.0°
C	C1	C10	H1	0.6°	0.1°
C	C1	C2	H12	0.2°	0.1°
F2	C	F	F1	112.3°	120.0°
H2	C8	C7	H4	30.6°	57.9°
H2	C8	C7	H5	88.2°	60.8°
H3	C8	C7	H4	149.9°	60.8°
H3	C8	C7	H5	31.1°	179.5°
H4	C7	N2	H13	91.5°	35.9°
H5	C7	N2	H13	27.2°	82.8°
H6	C4	C5	H8	65.6°	159.7°
H6	C4	C5	H9	52.9°	40.8°
H7	C4	C5	H8	175.1°	41.2°
H7	C4	C5	H9	66.4°	77.7°
H8	C5	C6	H10	171.3°	40.8°
H8	C5	C6	H11	52.2°	77.6°
H9	C5	C6	H10	52.8°	159.7°
H9	C5	C6	H11	66.3°	41.3°
H10	C6	N2	H13	79.5°	96.7°
H11	C6	N2	H13	39.5°	21.7°

Release date:	2017-11-01
Definition date:	2017-08-16
Last modified:	2017-10-27
Release status:	REL
Processing site:	EBI
Derived from:	5ORP