AXE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C12	sing	1.53Å	1.54Å
C12	C15	sing	1.51Å	1.54Å
C12	N7	sing	1.47Å	1.48Å
C20	C15	doub	1.36Å	1.40Å	Aromatic
C20	C23	sing	1.39Å	1.39Å	Aromatic
C15	C19	sing	1.41Å	1.41Å	Aromatic
N7	C3	sing	1.38Å	1.34Å
C23	C24	doub	1.36Å	1.39Å	Aromatic
C19	C22	doub	1.40Å	1.40Å	Aromatic
C19	C21	sing	1.42Å	1.40Å	Aromatic
C22	C26	sing	1.36Å	1.40Å	Aromatic
C24	C21	sing	1.41Å	1.40Å	Aromatic
C21	C25	doub	1.40Å	1.40Å	Aromatic
N8	C3	doub	1.33Å	1.35Å	Aromatic
N8	C11	sing	1.32Å	1.33Å	Aromatic
C3	C1	sing	1.42Å	1.41Å	Aromatic
C26	C27	doub	1.39Å	1.40Å	Aromatic
C25	C27	sing	1.36Å	1.40Å	Aromatic
C11	N6	doub	1.31Å	1.33Å	Aromatic
C1	C4	doub	1.40Å	1.41Å	Aromatic
C1	C2	sing	1.42Å	1.40Å	Aromatic
C4	C9	sing	1.37Å	1.40Å	Aromatic
C17	O13	sing	1.43Å	1.44Å
N6	C2	sing	1.34Å	1.35Å	Aromatic
C2	C5	doub	1.40Å	1.39Å	Aromatic
C9	O13	sing	1.36Å	1.37Å
C9	C10	doub	1.40Å	1.40Å	Aromatic
C5	C10	sing	1.38Å	1.40Å	Aromatic
C10	O14	sing	1.36Å	1.37Å
O14	C18	sing	1.43Å	1.43Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.09Å	1.10Å
C17	H4	sing	1.09Å	1.10Å
C17	H5	sing	1.09Å	1.10Å
C20	H6	sing	1.08Å	1.08Å
C22	H7	sing	1.08Å	1.08Å
C24	H8	sing	1.08Å	1.08Å
C26	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.09Å	1.10Å
C18	H11	sing	1.09Å	1.10Å
C18	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.08Å	1.08Å
N7	H14	sing	0.97Å	1.00Å
C12	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C27	H19	sing	1.08Å	1.08Å
C25	H20	sing	1.08Å	1.08Å
C23	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C12	C15	111.3°	109.5°
C16	C12	N7	108.5°	109.5°
C16	C12	H15	108.7°	109.5°
C12	C16	H16	109.5°	109.5°
C12	C16	H17	109.5°	109.5°
C12	C16	H18	109.5°	109.5°
C15	C12	N7	110.1°	109.5°
C12	C15	C20	119.9°	120.2°
C12	C15	C19	121.1°	120.2°
C15	C12	H15	108.7°	109.4°
C12	N7	C3	124.3°	120.0°
C12	N7	H14	105.6°	120.0°
N7	C12	H15	109.5°	109.5°
C15	C20	C23	120.6°	121.0°
C20	C15	C19	119.1°	119.6°
C15	C20	H6	119.7°	119.5°
C20	C23	C24	120.3°	121.0°
C23	C20	H6	119.7°	119.4°
C20	C23	H21	119.8°	119.5°
C15	C19	C22	121.1°	121.3°
C15	C19	C21	120.1°	119.4°
N7	C3	N8	119.0°	120.9°
N7	C3	C1	122.5°	120.9°
C3	N7	H14	105.6°	120.0°
C23	C24	C21	119.8°	119.6°
C23	C24	H8	120.1°	120.2°
C24	C23	H21	119.9°	119.5°
C22	C19	C21	118.8°	119.4°
C19	C22	C26	120.3°	119.6°
C19	C22	H7	119.9°	120.2°
C19	C21	C24	120.2°	119.3°
C19	C21	C25	120.7°	119.4°
C22	C26	C27	120.6°	121.1°
C26	C22	H7	119.8°	120.2°
C22	C26	H9	119.7°	119.5°
C24	C21	C25	119.1°	121.3°
C21	C24	H8	120.1°	120.2°
C21	C25	C27	120.2°	119.7°
C21	C25	H20	119.9°	120.2°
C3	N8	C11	121.8°	121.5°
N8	C3	C1	118.5°	118.2°
N8	C11	N6	121.3°	122.9°
N8	C11	H13	119.4°	118.5°
C3	C1	C4	123.8°	121.9°
C3	C1	C2	117.7°	118.2°
C26	C27	C25	119.4°	120.9°
C27	C26	H9	119.7°	119.5°
C26	C27	H19	120.3°	119.6°
C25	C27	H19	120.3°	119.5°
C27	C25	H20	119.9°	120.1°
C11	N6	C2	120.9°	120.5°
N6	C11	H13	119.4°	118.5°
C4	C1	C2	118.5°	119.9°
C1	C4	C9	121.6°	119.7°
C1	C4	H1	119.2°	120.2°
C1	C2	N6	119.9°	118.7°
C1	C2	C5	120.2°	119.4°
C4	C9	O13	122.7°	119.6°
C4	C9	C10	119.1°	120.8°
C9	C4	H1	119.2°	120.1°
C17	O13	C9	117.8°	117.0°
O13	C17	H3	109.5°	109.5°
O13	C17	H4	109.5°	109.4°
O13	C17	H5	109.5°	109.5°
N6	C2	C5	119.9°	121.9°
C2	C5	C10	121.1°	119.6°
C2	C5	H2	119.5°	120.2°
O13	C9	C10	118.2°	119.6°
C9	C10	C5	119.6°	120.7°
C9	C10	O14	119.7°	119.7°
C5	C10	O14	120.7°	119.6°
C10	C5	H2	119.5°	120.2°
C10	O14	C18	113.8°	117.1°
O14	C18	H10	109.5°	109.4°
O14	C18	H11	109.5°	109.5°
O14	C18	H12	109.5°	109.5°
H3	C17	H4	109.5°	109.4°
H3	C17	H5	109.5°	109.5°
H4	C17	H5	109.5°	109.5°
H10	C18	H11	109.4°	109.4°
H10	C18	H12	109.5°	109.5°
H11	C18	H12	109.5°	109.5°
H16	C16	H17	109.5°	109.4°
H16	C16	H18	109.5°	109.5°
H17	C16	H18	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C12	C15	N7	120.4°	120.0°
C16	C12	C15	H15	119.7°	120.0°
C16	C12	N7	H15	118.5°	120.0°
C16	C12	C15	C20	50.0°	93.5°
C16	C12	C15	C19	130.8°	86.8°
C16	C12	N7	C3	139.3°	86.8°
C16	C12	N7	H14	17.3°	93.2°
C12	C16	H16	H17	120.0°	120.0°
C12	C16	H16	H18	120.0°	120.1°
C12	C16	H17	H18	120.0°	120.0°
C15	C12	N7	H15	119.4°	120.0°
C12	C15	C20	C19	179.2°	179.7°
C12	C15	C20	C23	179.6°	179.7°
C15	C12	N7	C3	98.6°	153.2°
C12	C15	C19	C22	0.6°	0.3°
C12	C15	C19	C21	179.4°	179.8°
C12	C15	C20	H6	0.4°	0.3°
C15	C12	N7	H14	139.4°	26.8°
C15	C12	C16	H16	180.0°	60.1°
C15	C12	C16	H17	60.0°	180.0°
C15	C12	C16	H18	60.0°	60.0°
N7	C12	C15	C20	70.4°	26.5°
N7	C12	C15	C19	108.8°	153.2°
C12	N7	C3	H14	122.0°	180.0°
C12	N7	C3	N8	22.9°	0.0°
C12	N7	C3	C1	158.3°	180.0°
N7	C12	C16	H16	58.7°	60.0°
N7	C12	C16	H17	178.7°	60.0°
N7	C12	C16	H18	61.3°	180.0°
C15	C20	C23	H6	180.0°	180.0°
C15	C20	C23	C24	0.4°	0.0°
C20	C15	C19	C22	179.8°	180.0°
C20	C15	C19	C21	0.2°	0.0°
C20	C15	C12	H15	169.7°	146.5°
C15	C20	C23	H21	179.6°	179.9°
C23	C20	C15	C19	0.4°	0.0°
C20	C23	C24	H21	180.0°	180.0°
C20	C23	C24	C21	0.3°	0.0°
C20	C23	C24	H8	179.7°	180.0°
C15	C19	C22	C21	179.9°	180.0°
C15	C19	C22	C26	179.9°	180.0°
C15	C19	C21	C24	0.0°	0.1°
C15	C19	C21	C25	179.8°	180.0°
C19	C15	C20	H6	179.6°	180.0°
C15	C19	C22	H7	0.2°	0.0°
C19	C15	C12	H15	11.1°	33.2°
N7	C3	N8	C1	178.8°	180.0°
N7	C3	N8	C11	179.5°	180.0°
N7	C3	C1	C4	0.6°	0.0°
N7	C3	C1	C2	179.4°	180.0°
C3	N7	C12	H15	20.8°	33.2°
C23	C24	C21	C19	0.1°	0.1°
C23	C24	C21	H8	180.0°	180.0°
C23	C24	C21	C25	179.7°	180.0°
C24	C23	C20	H6	179.5°	180.0°
C19	C22	C26	H7	180.0°	180.0°
C22	C19	C21	C24	179.9°	179.9°
C22	C19	C21	C25	0.3°	0.1°
C19	C22	C26	C27	0.0°	0.0°
C19	C22	C26	H9	180.0°	180.0°
C21	C19	C22	C26	0.2°	0.0°
C19	C21	C24	C25	179.8°	179.9°
C19	C21	C25	C27	0.2°	0.0°
C21	C19	C22	H7	179.8°	180.0°
C19	C21	C24	H8	179.9°	179.9°
C19	C21	C25	H20	179.8°	179.9°
C22	C26	C27	H9	180.0°	179.9°
C22	C26	C27	C25	0.1°	0.0°
C22	C26	C27	H19	179.9°	180.0°
C24	C21	C25	C27	180.0°	179.9°
C24	C21	C25	H20	0.0°	0.0°
C21	C24	C23	H21	179.7°	180.0°
C21	C25	C27	C26	0.0°	0.0°
C21	C25	C27	H20	180.0°	179.9°
C25	C21	C24	H8	0.2°	0.1°
C21	C25	C27	H19	180.0°	180.0°
C3	N8	C11	N6	0.4°	0.0°
N8	C3	C1	C4	179.4°	180.0°
N8	C3	C1	C2	0.6°	0.0°
C3	N8	C11	H13	179.5°	180.0°
N8	C3	N7	H14	99.1°	180.0°
C11	N8	C3	C1	0.7°	0.0°
N8	C11	N6	H13	180.0°	179.9°
N8	C11	N6	C2	0.1°	0.0°
C3	C1	C4	C2	180.0°	180.0°
C3	C1	C4	C9	179.8°	180.0°
C3	C1	C2	N6	0.2°	0.0°
C3	C1	C2	C5	180.0°	180.0°
C3	C1	C4	H1	0.2°	0.3°
C1	C3	N7	H14	79.7°	0.0°
C26	C27	C25	H19	180.0°	179.9°
C27	C26	C22	H7	180.0°	179.9°
C26	C27	C25	H20	180.0°	179.9°
C25	C27	C26	H9	179.9°	180.0°
C11	N6	C2	C1	0.0°	0.0°
C11	N6	C2	C5	179.8°	180.0°
C1	C4	C9	H1	180.0°	179.7°
C4	C1	C2	N6	179.7°	180.0°
C4	C1	C2	C5	0.1°	0.0°
C1	C4	C9	O13	179.7°	179.8°
C1	C4	C9	C10	0.4°	0.3°
C2	C1	C4	C9	0.2°	0.0°
C1	C2	N6	C5	179.8°	180.0°
C1	C2	C5	C10	0.0°	0.3°
C2	C1	C4	H1	179.8°	179.7°
C1	C2	C5	H2	180.0°	179.7°
C4	C9	O13	C17	5.6°	0.1°
C4	C9	O13	C10	180.0°	179.9°
C4	C9	C10	C5	0.3°	0.6°
C4	C9	C10	O14	179.6°	179.4°
C17	O13	C9	C10	174.4°	179.9°
O13	C17	H3	H4	120.0°	120.0°
O13	C17	H3	H5	120.0°	120.0°
O13	C17	H4	H5	120.0°	120.0°
N6	C2	C5	C10	179.8°	179.7°
N6	C2	C5	H2	0.2°	0.3°
C2	N6	C11	H13	179.9°	180.0°
C2	C5	C10	C9	0.1°	0.6°
C2	C5	C10	H2	180.0°	179.4°
C2	C5	C10	O14	179.4°	179.5°
O13	C9	C10	C5	179.7°	179.5°
O13	C9	C10	O14	0.4°	0.5°
O13	C9	C4	H1	0.3°	0.1°
C9	O13	C17	H3	180.0°	60.0°
C9	O13	C17	H4	60.0°	60.0°
C9	O13	C17	H5	60.0°	180.0°
C9	C10	C5	O14	179.3°	180.0°
C9	C10	O14	C18	127.0°	180.0°
C10	C9	C4	H1	179.7°	180.0°
C9	C10	C5	H2	179.9°	180.0°
C5	C10	O14	C18	53.7°	0.0°
O14	C10	C5	H2	0.6°	0.0°
C10	O14	C18	H10	180.0°	60.0°
C10	O14	C18	H11	60.0°	59.9°
C10	O14	C18	H12	60.0°	180.0°
O14	C18	H10	H11	120.0°	119.9°
O14	C18	H10	H12	120.0°	120.0°
O14	C18	H11	H12	120.0°	120.1°
H3	C17	H4	H5	120.0°	120.0°
H6	C20	C23	H21	0.4°	0.0°
H7	C22	C26	H9	0.0°	0.0°
H8	C24	C23	H21	0.2°	0.0°
H9	C26	C27	H19	0.1°	0.1°
H10	C18	H11	H12	120.0°	120.0°
H14	N7	C12	H15	101.2°	146.8°
H15	C12	C16	H16	60.3°	180.0°
H15	C12	C16	H17	59.7°	60.0°
H15	C12	C16	H18	179.7°	60.0°
H16	C16	H17	H18	120.0°	120.0°
H19	C27	C25	H20	0.0°	0.1°

Release date:	2019-02-06
Definition date:	2017-08-29
Last modified:	2019-02-01
Release status:	REL
Processing site:	EBI
Derived from:	5OVE