LKB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	N	doub	0.00Å	1.34Å	Aromatic
C4	C	sing	0.00Å	1.38Å	Aromatic
N	C3	sing	0.00Å	1.34Å	Aromatic
C	C1	doub	0.00Å	1.38Å	Aromatic
C3	C2	doub	0.00Å	1.39Å	Aromatic
C1	C2	sing	0.00Å	1.39Å	Aromatic
C2	C5	sing	0.00Å	1.49Å
C5	O	doub	0.00Å	1.23Å
C5	N1	sing	0.00Å	1.38Å
N1	C6	sing	0.00Å	1.40Å
C6	C7	doub	0.00Å	1.39Å	Aromatic
C6	C12	sing	0.00Å	1.47Å	Aromatic
C7	N2	sing	0.00Å	1.37Å	Aromatic
C12	C11	doub	0.00Å	1.39Å	Aromatic
C12	C8	sing	0.00Å	1.40Å	Aromatic
C11	C10	sing	0.00Å	1.40Å	Aromatic
C18	C17	doub	0.00Å	1.38Å	Aromatic
C18	C13	sing	0.00Å	1.39Å	Aromatic
C17	C16	sing	0.00Å	1.39Å	Aromatic
N2	C8	sing	0.00Å	1.37Å	Aromatic
C8	N3	doub	0.00Å	1.34Å	Aromatic
C10	C13	sing	0.00Å	1.48Å
C10	C9	doub	0.00Å	1.40Å	Aromatic
C13	C14	doub	0.00Å	1.39Å	Aromatic
C16	C19	sing	0.00Å	1.44Å
C16	C15	doub	0.00Å	1.39Å	Aromatic
C19	N4	trip	0.00Å	1.14Å
C9	N3	sing	0.00Å	1.34Å	Aromatic
C14	C15	sing	0.00Å	1.38Å	Aromatic
C15	H10	sing	0.00Å	1.08Å
C14	H9	sing	0.00Å	1.08Å
C17	H11	sing	0.00Å	1.08Å
C18	H12	sing	0.00Å	1.08Å
C9	H7	sing	0.00Å	1.08Å
C11	H8	sing	0.00Å	1.08Å
N2	H6	sing	0.00Å	1.00Å
C7	H5	sing	0.00Å	1.08Å
N1	H4	sing	0.00Å	1.00Å
C1	H1	sing	0.00Å	1.08Å
C3	H2	sing	0.00Å	1.08Å
C4	H3	sing	0.00Å	1.08Å
C	H	sing	0.00Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C4	C	123.4°	90.0°
C4	N	C3	117.3°	90.0°
N	C4	H3	118.3°	90.0°
C4	C	C1	118.4°	90.0°
C	C4	H3	118.3°	90.0°
C4	C	H	120.8°	90.0°
N	C3	C2	123.8°	90.0°
N	C3	H2	118.1°	90.0°
C	C1	C2	119.8°	90.0°
C	C1	H1	120.1°	90.0°
C1	C	H	120.8°	90.0°
C3	C2	C1	117.3°	90.0°
C3	C2	C5	120.7°	90.0°
C2	C3	H2	118.1°	90.0°
C1	C2	C5	122.0°	90.0°
C2	C1	H1	120.1°	90.0°
C2	C5	O	121.0°	90.0°
C2	C5	N1	116.5°	90.0°
O	C5	N1	122.6°	90.0°
C5	N1	C6	123.3°	90.0°
C5	N1	H4	118.3°	90.0°
N1	C6	C7	132.3°	90.0°
N1	C6	C12	126.8°	90.0°
C6	N1	H4	118.3°	90.0°
C7	C6	C12	100.9°	90.0°
C6	C7	N2	113.6°	90.0°
C6	C7	H5	123.2°	90.0°
C6	C12	C11	133.3°	90.0°
C6	C12	C8	110.1°	90.0°
C7	N2	C8	108.3°	90.0°
C7	N2	H6	125.9°	90.0°
N2	C7	H5	123.2°	90.0°
C11	C12	C8	116.6°	90.0°
C12	C11	C10	119.1°	90.0°
C12	C11	H8	120.5°	90.0°
C12	C8	N2	107.1°	90.0°
C12	C8	N3	126.3°	90.0°
C11	C10	C13	120.8°	90.0°
C11	C10	C9	118.1°	90.0°
C10	C11	H8	120.4°	90.0°
C17	C18	C13	121.2°	90.0°
C18	C17	C16	120.2°	90.0°
C18	C17	H11	119.9°	90.0°
C17	C18	H12	119.4°	90.0°
C18	C13	C10	121.3°	90.0°
C18	C13	C14	117.8°	90.0°
C13	C18	H12	119.4°	90.0°
C17	C16	C19	120.3°	90.0°
C17	C16	C15	119.4°	90.0°
C16	C17	H11	119.9°	90.0°
N2	C8	N3	126.5°	90.0°
C8	N2	H6	125.9°	90.0°
C8	N3	C9	115.1°	90.0°
C13	C10	C9	121.1°	90.0°
C10	C13	C14	120.9°	90.0°
C10	C9	N3	124.7°	90.0°
C10	C9	H7	117.6°	90.0°
C13	C14	C15	121.4°	90.0°
C13	C14	H9	119.3°	90.0°
C19	C16	C15	120.3°	90.0°
C16	C19	N4	178.3°	90.0°
C16	C15	C14	120.0°	90.0°
C16	C15	H10	120.0°	90.0°
N3	C9	H7	117.7°	90.0°
C14	C15	H10	120.0°	90.0°
C15	C14	H9	119.3°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C4	C	H3	180.0°	90.0°
N	C4	C	C1	0.0°	90.0°
C4	N	C3	C2	0.0°	90.0°
C4	N	C3	H2	180.0°	90.0°
N	C4	C	H	180.0°	90.0°
C	C4	N	C3	0.0°	90.0°
C4	C	C1	H	180.0°	90.0°
C4	C	C1	C2	0.0°	90.0°
C4	C	C1	H1	180.0°	90.0°
N	C3	C2	H2	180.0°	90.0°
N	C3	C2	C1	0.0°	90.0°
N	C3	C2	C5	179.7°	90.0°
C3	N	C4	H3	179.9°	90.0°
C	C1	C2	C3	0.0°	90.0°
C	C1	C2	H1	180.0°	90.0°
C	C1	C2	C5	179.7°	90.0°
C1	C	C4	H3	179.9°	90.0°
C3	C2	C1	C5	179.7°	90.0°
C3	C2	C5	O	34.2°	90.0°
C3	C2	C5	N1	145.8°	90.0°
C3	C2	C1	H1	180.0°	90.0°
C1	C2	C5	O	145.5°	90.0°
C1	C2	C5	N1	34.6°	90.0°
C1	C2	C3	H2	180.0°	90.0°
C2	C1	C	H	180.0°	90.0°
C2	C5	O	N1	179.9°	90.0°
C2	C5	N1	C6	179.3°	90.0°
C2	C5	N1	H4	0.7°	90.0°
C5	C2	C1	H1	0.3°	90.0°
C5	C2	C3	H2	0.3°	90.0°
O	C5	N1	C6	0.6°	90.0°
O	C5	N1	H4	179.4°	90.0°
C5	N1	C6	H4	180.0°	90.0°
C5	N1	C6	C7	8.0°	90.0°
C5	N1	C6	C12	172.1°	90.0°
N1	C6	C7	C12	179.9°	90.0°
N1	C6	C7	N2	180.0°	90.0°
N1	C6	C12	C11	0.0°	90.0°
N1	C6	C12	C8	179.9°	90.0°
N1	C6	C7	H5	0.0°	90.0°
C6	C7	N2	H5	180.0°	90.0°
C7	C6	C12	C11	179.9°	90.0°
C7	C6	C12	C8	0.0°	90.0°
C6	C7	N2	C8	0.0°	90.0°
C6	C7	N2	H6	179.9°	90.0°
C7	C6	N1	H4	172.0°	90.0°
C12	C6	C7	N2	0.0°	90.0°
C6	C12	C11	C8	179.9°	90.0°
C6	C12	C11	C10	179.9°	90.0°
C6	C12	C8	N2	0.0°	90.0°
C6	C12	C8	N3	180.0°	90.0°
C6	C12	C11	H8	0.1°	90.0°
C12	C6	C7	H5	180.0°	90.0°
C12	C6	N1	H4	7.9°	90.0°
C7	N2	C8	C12	0.1°	90.0°
C7	N2	C8	H6	180.0°	90.0°
C7	N2	C8	N3	180.0°	90.0°
C12	C11	C10	H8	180.0°	90.0°
C11	C12	C8	N2	180.0°	90.0°
C11	C12	C8	N3	0.1°	90.0°
C12	C11	C10	C13	179.8°	90.0°
C12	C11	C10	C9	0.0°	90.0°
C8	C12	C11	C10	0.1°	90.0°
C12	C8	N2	N3	180.0°	90.0°
C12	C8	N3	C9	0.0°	90.0°
C8	C12	C11	H8	180.0°	90.0°
C12	C8	N2	H6	179.9°	90.0°
C11	C10	C13	C18	24.0°	90.0°
C11	C10	C13	C9	179.8°	90.0°
C11	C10	C13	C14	157.2°	90.0°
C11	C10	C9	N3	0.0°	90.0°
C11	C10	C9	H7	180.0°	90.0°
C17	C18	C13	H12	180.0°	90.0°
C18	C17	C16	H11	180.0°	90.0°
C17	C18	C13	C10	178.4°	90.0°
C17	C18	C13	C14	0.5°	90.0°
C18	C17	C16	C19	179.2°	90.0°
C18	C17	C16	C15	0.4°	90.0°
C13	C18	C17	C16	0.0°	90.0°
C18	C13	C10	C14	178.8°	90.0°
C18	C13	C10	C9	155.8°	90.0°
C18	C13	C14	C15	0.5°	90.0°
C18	C13	C14	H9	179.5°	90.0°
C13	C18	C17	H11	180.0°	90.0°
C17	C16	C19	C15	179.6°	90.0°
C17	C16	C19	N4	2.3°	90.0°
C17	C16	C15	C14	0.3°	90.0°
C17	C16	C15	H10	179.7°	90.0°
C16	C17	C18	H12	180.0°	90.0°
N2	C8	N3	C9	180.0°	90.0°
C8	N2	C7	H5	179.9°	90.0°
C8	N3	C9	C10	0.0°	90.0°
C8	N3	C9	H7	180.0°	90.0°
N3	C8	N2	H6	0.1°	90.0°
C13	C10	C9	N3	179.8°	90.0°
C10	C13	C14	C15	178.3°	90.0°
C10	C13	C14	H9	1.7°	90.0°
C10	C13	C18	H12	1.6°	90.0°
C13	C10	C9	H7	0.2°	90.0°
C13	C10	C11	H8	0.2°	90.0°
C9	C10	C13	C14	23.0°	90.0°
C10	C9	N3	H7	180.0°	90.0°
C9	C10	C11	H8	180.0°	90.0°
C13	C14	C15	C16	0.1°	90.0°
C13	C14	C15	H9	180.0°	90.0°
C13	C14	C15	H10	179.9°	90.0°
C14	C13	C18	H12	179.6°	90.0°
C19	C16	C15	C14	179.3°	90.0°
C19	C16	C15	H10	0.7°	90.0°
C19	C16	C17	H11	0.8°	90.0°
C15	C16	C19	N4	177.3°	90.0°
C16	C15	C14	H10	180.0°	90.0°
C16	C15	C14	H9	179.9°	90.0°
C15	C16	C17	H11	179.6°	90.0°
H10	C15	C14	H9	0.1°	90.0°
H11	C17	C18	H12	0.0°	90.0°
H6	N2	C7	H5	0.1°	90.0°
H1	C1	C	H	0.0°	90.0°
H3	C4	C	H	0.1°	90.0°

Release date:	2016-06-08
Definition date:	2016-05-26
Last modified:	2016-06-03
Release status:	REL
Processing site:	EBI
Derived from:	5L4Q