KKE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.39Å	1.39Å	Aromatic
S1	C8	doub	1.71Å	1.68Å
N2	C8	sing	1.35Å	1.35Å
N2	C9	sing	1.40Å	1.41Å
C11	C12	sing	1.38Å	1.38Å	Aromatic
C8	N1	sing	1.35Å	1.35Å
C9	C14	doub	1.39Å	1.39Å	Aromatic
N1	C3	sing	1.40Å	1.42Å
C12	C13	doub	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
O2	B1	sing	1.37Å	1.46Å
C2	C3	doub	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.41Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C1	B1	sing	1.56Å	1.62Å
C1	C6	doub	1.39Å	1.40Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
B1	O1	sing	1.38Å	1.48Å
B1	O3	sing	1.37Å	1.47Å
C6	C5	sing	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
O1	C7	sing	1.44Å	1.42Å
C5	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
O3	H6	sing	0.97Å	0.95Å
C11	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
N1	H12	sing	0.97Å	1.00Å
N2	H13	sing	0.97Å	1.00Å
O2	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	C9	119.8°	119.9°
C10	C11	C12	120.5°	120.1°
C10	C11	H7	119.8°	120.0°
C11	C10	H8	120.1°	120.0°
C10	C9	N2	120.6°	120.1°
C10	C9	C14	119.4°	119.9°
C9	C10	H8	120.1°	120.1°
S1	C8	N2	122.2°	120.0°
S1	C8	N1	122.7°	120.0°
C8	N2	C9	129.7°	120.0°
N2	C8	N1	115.0°	120.0°
C8	N2	H13	115.1°	120.0°
N2	C9	C14	119.4°	120.1°
C9	N2	H13	115.1°	120.0°
C11	C12	C13	119.9°	120.2°
C12	C11	H7	119.8°	120.0°
C11	C12	H9	120.1°	119.9°
C8	N1	C3	127.8°	120.0°
C8	N1	H12	116.1°	120.0°
C9	C14	C13	120.3°	119.9°
C9	C14	H11	119.8°	120.0°
N1	C3	C2	121.9°	120.1°
N1	C3	C4	118.8°	120.0°
C3	N1	H12	116.1°	120.0°
C12	C13	C14	120.1°	120.1°
C13	C12	H9	120.0°	119.9°
C12	C13	H10	120.0°	120.0°
C14	C13	H10	120.0°	120.0°
C13	C14	H11	119.9°	120.0°
O2	B1	C1	117.2°	110.2°
O2	B1	O1	106.8°	110.1°
O2	B1	O3	109.7°	110.3°
B1	O2	H14	109.5°	114.0°
C3	C2	C1	121.8°	119.8°
C2	C3	C4	119.2°	119.9°
C3	C2	H3	119.1°	120.1°
C2	C1	B1	133.5°	133.5°
C2	C1	C6	117.4°	120.2°
C1	C2	H3	119.1°	120.1°
C3	C4	C5	120.0°	120.0°
C3	C4	H2	120.0°	120.0°
B1	C1	C6	109.0°	106.2°
C1	B1	O1	99.6°	105.9°
C1	B1	O3	113.2°	110.1°
C1	C6	C5	121.0°	120.2°
C1	C6	C7	109.7°	106.3°
C4	C5	C6	120.6°	119.9°
C4	C5	H1	119.7°	120.1°
C5	C4	H2	120.0°	120.0°
O1	B1	O3	109.5°	110.2°
B1	O1	C7	113.8°	106.0°
B1	O3	H6	109.5°	114.0°
C5	C6	C7	129.2°	133.5°
C6	C5	H1	119.7°	120.1°
C6	C7	O1	106.4°	106.5°
C6	C7	H4	110.2°	110.0°
C6	C7	H5	110.3°	110.0°
O1	C7	H4	110.2°	110.1°
O1	C7	H5	110.2°	110.1°
H4	C7	H5	109.5°	110.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	C9	H8	180.0°	180.0°
C11	C10	C9	N2	171.4°	180.0°
C10	C11	C12	H7	180.0°	179.7°
C11	C10	C9	C14	0.6°	0.5°
C10	C11	C12	C13	0.2°	0.3°
C10	C11	C12	H9	179.7°	179.8°
C10	C9	N2	C8	132.2°	141.5°
C10	C9	N2	C14	172.0°	179.5°
C9	C10	C11	C12	0.1°	0.0°
C10	C9	C14	C13	0.8°	0.8°
C9	C10	C11	H7	179.9°	179.7°
C10	C9	C14	H11	179.2°	179.8°
C10	C9	N2	H13	47.8°	38.5°
S1	C8	N2	N1	175.3°	180.0°
S1	C8	N2	C9	173.1°	6.2°
S1	C8	N1	C3	3.1°	4.5°
S1	C8	N1	H12	176.9°	175.4°
S1	C8	N2	H13	6.9°	173.8°
C8	N2	C9	H13	180.0°	180.0°
C8	N2	C9	C14	55.8°	39.0°
N2	C8	N1	C3	178.4°	175.5°
N2	C8	N1	H12	1.7°	4.6°
C9	N2	C8	N1	2.2°	173.8°
N2	C9	C14	C13	171.3°	179.7°
N2	C9	C10	H8	8.7°	0.0°
N2	C9	C14	H11	8.7°	0.3°
C11	C12	C13	H9	180.0°	179.9°
C11	C12	C13	C14	0.1°	0.0°
C12	C11	C10	H8	179.9°	180.0°
C11	C12	C13	H10	179.9°	180.0°
C8	N1	C3	H12	180.0°	180.0°
C8	N1	C3	C2	115.8°	134.5°
C8	N1	C3	C4	66.7°	45.5°
N1	C8	N2	H13	177.8°	6.2°
C9	C14	C13	C12	0.5°	0.5°
C9	C14	C13	H11	180.0°	179.4°
C14	C9	C10	H8	179.3°	179.5°
C9	C14	C13	H10	179.5°	179.4°
C14	C9	N2	H13	124.2°	140.9°
N1	C3	C2	C4	177.4°	180.0°
N1	C3	C2	C1	176.7°	180.0°
N1	C3	C4	C5	177.1°	180.0°
N1	C3	C4	H2	3.0°	0.0°
N1	C3	C2	H3	3.3°	0.0°
C12	C13	C14	H10	180.0°	179.9°
C13	C12	C11	H7	179.7°	180.0°
C12	C13	C14	H11	179.5°	179.9°
C14	C13	C12	H9	179.9°	180.0°
O2	B1	C1	C2	62.3°	42.8°
O2	B1	C1	O1	114.6°	119.0°
O2	B1	C1	O3	129.3°	121.9°
O2	B1	C1	C6	122.5°	137.3°
O2	B1	O1	O3	118.8°	121.9°
O2	B1	O1	C7	134.6°	148.4°
O2	B1	O3	H6	180.0°	58.2°
C3	C2	C1	H3	180.0°	180.0°
C3	C2	C1	B1	174.5°	179.8°
C3	C2	C1	C6	0.4°	0.3°
C2	C3	C4	C5	0.5°	0.1°
C2	C3	C4	H2	179.5°	180.0°
C2	C3	N1	H12	64.2°	45.6°
C1	C2	C3	C4	0.8°	0.1°
C2	C1	B1	C6	175.2°	179.9°
C2	C1	B1	O1	176.9°	161.8°
C2	C1	B1	O3	67.0°	79.1°
C2	C1	C6	C5	0.2°	0.6°
C2	C1	C6	C7	177.5°	179.8°
C3	C4	C5	H2	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.2°
C3	C4	C5	H1	179.9°	180.0°
C4	C3	C2	H3	179.3°	180.0°
C4	C3	N1	H12	113.3°	134.5°
C1	B1	O1	O3	118.9°	119.1°
B1	C1	C6	C5	176.3°	179.5°
B1	C1	C6	C7	1.4°	0.1°
C1	B1	O1	C7	12.3°	29.3°
B1	C1	C2	H3	5.5°	0.2°
C1	B1	O3	H6	47.0°	180.0°
C1	B1	O2	H14	180.0°	180.0°
C1	C6	C5	C4	0.4°	0.6°
C6	C1	B1	O1	7.9°	18.3°
C6	C1	B1	O3	108.2°	100.8°
C1	C6	C5	C7	177.1°	179.5°
C1	C6	C7	O1	6.2°	17.8°
C1	C6	C5	H1	179.6°	179.7°
C6	C1	C2	H3	179.6°	179.7°
C1	C6	C7	H4	113.3°	101.5°
C1	C6	C7	H5	125.7°	137.1°
C4	C5	C6	H1	180.0°	179.8°
C4	C5	C6	C7	176.7°	180.0°
B1	O1	C7	C6	12.3°	29.9°
B1	O1	C7	H4	107.2°	89.4°
B1	O1	C7	H5	131.8°	149.1°
O1	B1	O3	H6	63.1°	63.5°
O1	B1	O2	H14	69.5°	63.5°
O3	B1	O1	C7	106.6°	89.8°
O3	B1	O2	H14	49.1°	58.3°
C5	C6	C7	O1	176.4°	161.8°
C6	C5	C4	H2	179.9°	179.7°
C5	C6	C7	H4	64.1°	78.9°
C5	C6	C7	H5	56.9°	42.4°
C6	C7	O1	H4	119.5°	119.3°
C6	C7	O1	H5	119.6°	119.3°
C7	C6	C5	H1	3.3°	0.2°
C6	C7	H4	H5	121.4°	121.4°
O1	C7	H4	H5	121.4°	121.5°
H1	C5	C4	H2	0.0°	0.1°
H7	C11	C10	H8	0.1°	0.3°
H7	C11	C12	H9	0.3°	0.1°
H9	C12	C13	H10	0.1°	0.1°
H10	C13	C14	H11	0.5°	0.0°

Release date:	2019-08-28
Definition date:	2019-06-03
Last modified:	2019-08-23
Release status:	REL
Processing site:	EBI
Derived from:	6RVL