KLK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C4	sing	1.51Å	1.51Å
C14	N13	sing	1.46Å	1.47Å
N13	C1	sing	1.35Å	1.34Å
N3	C4	sing	1.34Å	1.34Å	Aromatic
N3	C2	sing	1.38Å	1.35Å	Aromatic
C4	C5	doub	1.37Å	1.46Å	Aromatic
C2	C1	sing	1.47Å	1.47Å
C2	C6	doub	1.36Å	1.45Å	Aromatic
C1	O15	doub	1.22Å	1.24Å
C5	C9	sing	1.46Å	1.46Å
C5	C6	sing	1.42Å	1.44Å	Aromatic
O16	C9	doub	1.21Å	1.24Å
C9	C10	sing	1.51Å	1.49Å
C6	C7	sing	1.51Å	1.49Å
C10	C11	sing	1.52Å	1.53Å
C7	C8	sing	1.53Å	1.54Å
C11	C8	sing	1.54Å	1.53Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å
N13	H15	sing	0.97Å	1.00Å
N3	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C4	N3	125.4°	126.0°
C12	C4	C5	128.4°	126.0°
C4	C12	H8	109.5°	109.5°
C4	C12	H9	109.5°	109.5°
C4	C12	H10	109.5°	109.5°
C14	N13	C1	119.4°	119.9°
N13	C14	H3	109.5°	109.5°
N13	C14	H4	109.5°	109.5°
N13	C14	H5	109.4°	109.5°
C14	N13	H15	120.3°	120.0°
N13	C1	C2	114.0°	119.9°
N13	C1	O15	123.2°	120.0°
C1	N13	H15	120.3°	120.0°
C4	N3	C2	112.9°	109.4°
N3	C4	C5	106.2°	108.1°
C4	N3	H16	123.5°	125.4°
N3	C2	C1	125.1°	125.8°
N3	C2	C6	108.8°	108.4°
C2	N3	H16	123.6°	125.2°
C4	C5	C9	126.3°	130.9°
C4	C5	C6	107.9°	107.6°
C1	C2	C6	126.1°	125.8°
C2	C1	O15	122.8°	120.0°
C2	C6	C5	104.1°	106.5°
C2	C6	C7	129.0°	128.3°
C9	C5	C6	125.7°	121.5°
C5	C9	O16	122.7°	121.3°
C5	C9	C10	116.8°	117.4°
C5	C6	C7	126.9°	125.2°
O16	C9	C10	120.3°	121.3°
C9	C10	C11	116.3°	109.9°
C9	C10	H1	107.7°	109.4°
C9	C10	H2	107.7°	109.3°
C6	C7	C8	107.7°	109.0°
C6	C7	H11	109.9°	109.5°
C6	C7	H12	109.9°	109.5°
C10	C11	C8	114.9°	109.3°
C11	C10	H1	107.7°	109.4°
C11	C10	H2	107.8°	109.5°
C10	C11	H6	108.1°	109.4°
C10	C11	H7	108.1°	109.5°
C7	C8	C11	110.8°	111.4°
C8	C7	H11	109.9°	109.5°
C8	C7	H12	109.9°	109.6°
C7	C8	H13	109.1°	109.1°
C7	C8	H14	109.2°	109.1°
C8	C11	H6	108.1°	109.5°
C8	C11	H7	108.1°	109.5°
C11	C8	H13	109.1°	109.0°
C11	C8	H14	109.1°	109.1°
H1	C10	H2	109.5°	109.4°
H3	C14	H4	109.4°	109.4°
H3	C14	H5	109.5°	109.5°
H4	C14	H5	109.5°	109.4°
H6	C11	H7	109.4°	109.6°
H8	C12	H9	109.4°	109.4°
H8	C12	H10	109.5°	109.4°
H9	C12	H10	109.5°	109.4°
H11	C7	H12	109.5°	109.6°
H13	C8	H14	109.5°	109.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C4	N3	C5	178.2°	180.0°
C12	C4	N3	C2	176.5°	179.7°
C12	C4	C5	C9	4.0°	1.7°
C12	C4	C5	C6	177.5°	179.0°
C4	C12	H8	H9	120.0°	120.1°
C4	C12	H8	H10	120.0°	120.0°
C4	C12	H9	H10	120.0°	120.0°
C12	C4	N3	H16	3.5°	0.3°
C14	N13	C1	H15	180.0°	180.0°
C14	N13	C1	C2	178.4°	180.0°
C14	N13	C1	O15	0.1°	0.0°
N13	C14	H3	H4	120.0°	120.0°
N13	C14	H3	H5	120.0°	120.0°
N13	C14	H4	H5	120.0°	120.0°
N13	C1	C2	N3	28.8°	0.0°
N13	C1	C2	O15	178.4°	180.0°
N13	C1	C2	C6	149.6°	180.0°
C1	N13	C14	H3	180.0°	180.0°
C1	N13	C14	H4	60.0°	60.0°
C1	N13	C14	H5	60.0°	60.0°
C4	N3	C2	H16	180.0°	180.0°
C4	N3	C2	C1	179.2°	179.5°
C4	N3	C2	C6	2.2°	0.5°
N3	C4	C5	C9	177.9°	178.3°
N3	C4	C5	C6	0.6°	1.0°
N3	C4	C12	H8	91.1°	90.0°
N3	C4	C12	H9	148.9°	30.0°
N3	C4	C12	H10	28.9°	150.0°
C2	N3	C4	C5	1.7°	0.3°
N3	C2	C1	C6	178.4°	180.0°
N3	C2	C1	O15	149.6°	180.0°
N3	C2	C6	C5	1.7°	1.1°
N3	C2	C6	C7	179.2°	177.6°
C4	C5	C6	C2	0.7°	1.2°
C4	C5	C9	C6	178.2°	179.2°
C4	C5	C9	O16	12.5°	43.3°
C4	C5	C9	C10	161.2°	136.7°
C4	C5	C6	C7	179.9°	177.4°
C5	C4	C12	H8	91.2°	90.0°
C5	C4	C12	H9	28.8°	150.0°
C5	C4	C12	H10	148.8°	30.0°
C5	C4	N3	H16	178.3°	179.7°
C1	C2	C6	C5	179.7°	178.9°
C1	C2	C6	C7	0.5°	2.4°
C2	C1	N13	H15	1.5°	0.0°
C1	C2	N3	H16	0.8°	0.5°
C6	C2	C1	O15	32.0°	0.0°
C2	C6	C5	C9	179.2°	178.1°
C2	C6	C5	C7	179.2°	178.7°
C2	C6	C7	C8	130.8°	150.6°
C2	C6	C7	H11	109.5°	30.8°
C2	C6	C7	H12	11.1°	89.5°
C6	C2	N3	H16	177.8°	179.5°
O15	C1	N13	H15	179.9°	180.0°
C5	C9	O16	C10	173.5°	180.0°
C9	C5	C6	C7	1.6°	3.2°
C5	C9	C10	C11	72.1°	88.3°
C5	C9	C10	H1	166.9°	151.6°
C5	C9	C10	H2	48.9°	31.8°
C6	C5	C9	O16	169.2°	137.5°
C6	C5	C9	C10	17.0°	42.5°
C5	C6	C7	C8	48.2°	27.8°
C5	C6	C7	H11	71.6°	147.6°
C5	C6	C7	H12	167.9°	92.1°
O16	C9	C10	C11	114.0°	91.7°
O16	C9	C10	H1	7.0°	28.4°
O16	C9	C10	H2	125.0°	148.2°
C9	C10	C11	H1	121.0°	120.1°
C9	C10	C11	H2	121.0°	120.0°
C9	C10	C11	C8	50.5°	32.6°
C9	C10	H1	H2	116.9°	119.7°
C9	C10	C11	H6	70.3°	152.5°
C9	C10	C11	H7	171.3°	87.4°
C6	C7	C8	H11	119.7°	119.8°
C6	C7	C8	H12	119.7°	119.9°
C6	C7	C8	C11	87.8°	91.2°
C6	C7	H11	H12	120.8°	120.2°
C6	C7	C8	H13	152.0°	148.3°
C6	C7	C8	H14	32.4°	29.2°
C10	C11	C8	C7	38.1°	60.8°
C10	C11	C8	H6	120.8°	119.9°
C10	C11	C8	H7	120.8°	120.0°
C11	C10	H1	H2	116.9°	119.9°
C10	C11	H6	H7	117.5°	120.1°
C10	C11	C8	H13	158.3°	178.7°
C10	C11	C8	H14	82.1°	59.7°
C7	C8	C11	H13	120.2°	120.4°
C7	C8	C11	H14	120.2°	120.5°
C7	C8	C11	H6	158.9°	59.0°
C7	C8	C11	H7	82.7°	179.2°
C8	C7	H11	H12	120.9°	120.3°
C7	C8	H13	H14	119.4°	119.1°
C8	C11	C10	H1	171.5°	152.7°
C8	C11	C10	H2	70.5°	87.4°
C8	C11	H6	H7	117.5°	120.1°
C11	C8	C7	H11	31.9°	148.9°
C11	C8	C7	H12	152.5°	28.6°
C11	C8	H13	H14	119.3°	119.1°
H1	C10	C11	H6	50.7°	87.4°
H1	C10	C11	H7	67.7°	32.7°
H2	C10	C11	H6	168.7°	32.5°
H2	C10	C11	H7	50.3°	152.6°
H3	C14	H4	H5	120.0°	120.0°
H3	C14	N13	H15	0.0°	0.0°
H4	C14	N13	H15	120.0°	120.0°
H5	C14	N13	H15	120.0°	120.0°
H6	C11	C8	H13	80.9°	61.4°
H6	C11	C8	H14	38.7°	179.5°
H7	C11	C8	H13	37.5°	58.8°
H7	C11	C8	H14	157.1°	60.3°
H8	C12	H9	H10	120.0°	119.9°
H11	C7	C8	H13	88.3°	28.5°
H11	C7	C8	H14	152.1°	90.6°
H12	C7	C8	H13	32.3°	91.8°
H12	C7	C8	H14	87.3°	149.1°

Release date:	2020-12-09
Definition date:	2019-06-05
Last modified:	2020-12-04
Release status:	REL
Processing site:	EBI
Derived from:	6RWJ