7BF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	sing	1.54Å	1.54Å
C13	C14	sing	1.55Å	1.55Å
C10	C11	doub	1.36Å	1.37Å	Aromatic
C10	N9	sing	1.33Å	1.34Å	Aromatic
C20	N19	doub	1.32Å	1.32Å	Aromatic
C20	C21	sing	1.39Å	1.40Å	Aromatic
C12	N16	sing	1.47Å	1.48Å
C12	C17	sing	1.53Å	1.53Å
N19	C22	sing	1.34Å	1.35Å	Aromatic
C21	C18	doub	1.38Å	1.41Å	Aromatic
C14	C15	sing	1.55Å	1.54Å
C22	N26	doub	1.33Å	1.32Å	Aromatic
C22	N23	sing	1.37Å	1.38Å	Aromatic
C18	N16	sing	1.38Å	1.40Å
C18	N23	sing	1.37Å	1.38Å	Aromatic
N16	C15	sing	1.47Å	1.49Å
N26	C25	sing	1.33Å	1.33Å	Aromatic
N23	N24	sing	1.40Å	1.41Å	Aromatic
C11	C6	sing	1.41Å	1.42Å	Aromatic
C25	N24	doub	1.31Å	1.30Å	Aromatic
N9	C8	doub	1.31Å	1.32Å	Aromatic
O4	C17	sing	1.43Å	1.43Å
O4	C1	sing	1.36Å	1.37Å
C6	C1	doub	1.41Å	1.43Å	Aromatic
C6	C7	sing	1.42Å	1.44Å	Aromatic
C1	C2	sing	1.37Å	1.39Å	Aromatic
C8	C7	sing	1.40Å	1.42Å	Aromatic
C7	C5	doub	1.40Å	1.41Å	Aromatic
C2	C3	doub	1.39Å	1.40Å	Aromatic
C5	C3	sing	1.36Å	1.37Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C20	H13	sing	1.08Å	1.08Å
C21	H14	sing	1.08Å	1.08Å
C5	H15	sing	1.08Å	1.08Å
C17	H16	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C25	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	C14	102.3°	102.9°
C13	C12	N16	106.5°	107.3°
C13	C12	C17	111.9°	109.9°
C13	C12	H6	108.0°	110.0°
C12	C13	H7	111.3°	110.8°
C12	C13	H8	111.2°	110.7°
C13	C14	C15	103.8°	101.6°
C14	C13	H7	111.2°	110.7°
C14	C13	H8	111.2°	110.7°
C13	C14	H9	110.9°	111.0°
C13	C14	H10	110.9°	111.0°
C11	C10	N9	121.9°	121.9°
C10	C11	C6	118.5°	118.7°
C11	C10	H4	119.0°	119.1°
C10	C11	H5	120.8°	120.7°
C10	N9	C8	123.1°	122.8°
N9	C10	H4	119.0°	119.1°
N19	C20	C21	119.5°	120.4°
C20	N19	C22	121.9°	121.2°
N19	C20	H13	120.3°	119.8°
C20	C21	C18	120.2°	119.1°
C21	C20	H13	120.3°	119.8°
C20	C21	H14	119.9°	120.5°
N16	C12	C17	113.2°	109.9°
C12	N16	C18	127.7°	125.7°
C12	N16	C15	107.7°	108.6°
N16	C12	H6	108.9°	109.9°
C12	C17	O4	109.0°	109.5°
C17	C12	H6	108.2°	109.8°
C12	C17	H16	109.6°	109.5°
C12	C17	H17	109.6°	109.5°
N19	C22	N26	132.4°	132.4°
N19	C22	N23	120.9°	120.5°
C21	C18	N16	120.2°	120.7°
C21	C18	N23	117.9°	118.7°
C18	C21	H14	119.9°	120.5°
C14	C15	N16	107.9°	104.8°
C15	C14	H9	110.9°	111.0°
C15	C14	H10	110.8°	110.9°
C14	C15	H11	109.9°	110.4°
C14	C15	H12	109.9°	110.4°
N26	C22	N23	106.8°	107.2°
C22	N26	C25	110.6°	109.7°
C22	N23	C18	119.6°	120.2°
C22	N23	N24	105.8°	106.5°
N16	C18	N23	121.9°	120.6°
C18	N16	C15	124.4°	125.7°
C18	N23	N24	134.5°	133.4°
N16	C15	H11	109.9°	110.4°
N16	C15	H12	109.9°	110.4°
N26	C25	N24	109.4°	109.7°
N26	C25	H18	125.3°	125.2°
N23	N24	C25	107.5°	107.0°
C11	C6	C1	122.4°	122.2°
C11	C6	C7	118.4°	118.3°
C6	C11	H5	120.8°	120.6°
N24	C25	H18	125.3°	125.1°
N9	C8	C7	119.6°	119.9°
N9	C8	H3	120.2°	120.0°
C17	O4	C1	121.4°	117.0°
O4	C17	H16	109.6°	109.4°
O4	C17	H17	109.6°	109.5°
O4	C1	C6	118.7°	120.4°
O4	C1	C2	122.2°	120.3°
C1	C6	C7	119.2°	119.5°
C6	C1	C2	119.0°	119.3°
C6	C7	C8	118.5°	118.6°
C6	C7	C5	119.7°	119.4°
C1	C2	C3	121.1°	120.9°
C1	C2	H1	119.4°	119.5°
C8	C7	C5	121.8°	122.0°
C7	C8	H3	120.2°	120.1°
C7	C5	C3	119.7°	119.6°
C7	C5	H15	120.2°	120.2°
C2	C3	C5	121.3°	121.2°
C3	C2	H1	119.5°	119.5°
C2	C3	H2	119.3°	119.4°
C5	C3	H2	119.4°	119.4°
C3	C5	H15	120.2°	120.2°
H7	C13	H8	109.5°	110.8°
H9	C14	H10	109.5°	111.0°
H11	C15	H12	109.5°	110.3°
H16	C17	H17	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C14	H7	118.8°	118.4°
C12	C13	C14	H8	118.8°	118.3°
C13	C12	N16	C17	123.3°	119.5°
C13	C12	N16	H6	116.3°	119.6°
C13	C12	C17	H6	118.9°	121.1°
C12	C13	C14	C15	31.5°	35.5°
C13	C12	N16	C18	152.0°	179.0°
C13	C12	N16	C15	23.3°	1.1°
C13	C12	C17	O4	89.5°	52.8°
C12	C13	H7	H8	123.4°	123.3°
C12	C13	C14	H9	150.6°	82.6°
C12	C13	C14	H10	87.6°	153.5°
C13	C12	C17	H16	150.6°	172.8°
C13	C12	C17	H17	30.5°	67.2°
C14	C13	C12	N16	34.2°	22.2°
C14	C13	C12	C17	90.0°	141.6°
C13	C14	C15	H9	119.1°	118.1°
C13	C14	C15	H10	119.1°	118.1°
C13	C14	C15	N16	18.6°	37.0°
C14	C13	C12	H6	151.0°	97.3°
C14	C13	H7	H8	123.3°	123.2°
C13	C14	H9	H10	122.7°	123.9°
C13	C14	C15	H11	101.1°	155.9°
C13	C14	C15	H12	138.4°	81.9°
C11	C10	N9	H4	180.0°	179.2°
C10	C11	C6	H5	180.0°	179.2°
C11	C10	N9	C8	1.1°	0.8°
C10	C11	C6	C1	179.9°	180.0°
C10	C11	C6	C7	0.1°	0.4°
N9	C10	C11	C6	0.6°	0.8°
C10	N9	C8	C7	1.0°	0.5°
C10	N9	C8	H3	179.0°	179.4°
N9	C10	C11	H5	179.4°	180.0°
N19	C20	C21	H13	180.0°	179.8°
N19	C20	C21	C18	0.7°	0.0°
C20	N19	C22	N26	178.8°	180.0°
C20	N19	C22	N23	0.1°	0.0°
N19	C20	C21	H14	179.3°	179.9°
C21	C20	N19	C22	1.1°	0.0°
C20	C21	C18	H14	180.0°	180.0°
C20	C21	C18	N16	179.2°	180.0°
C20	C21	C18	N23	0.6°	0.0°
N16	C12	C17	H6	120.8°	121.0°
C12	N16	C18	C21	168.1°	0.0°
C12	N16	C15	C14	2.6°	24.1°
C12	N16	C18	C15	174.6°	180.0°
C12	N16	C18	N23	11.7°	180.0°
N16	C12	C17	O4	150.2°	65.0°
N16	C12	C13	H7	84.7°	140.5°
N16	C12	C13	H8	153.0°	96.1°
C12	N16	C15	H11	122.4°	143.0°
C12	N16	C15	H12	117.1°	94.8°
N16	C12	C17	H16	30.3°	54.9°
N16	C12	C17	H17	89.8°	175.0°
C17	C12	N16	C18	84.6°	61.6°
C17	C12	N16	C15	100.1°	118.4°
C12	C17	O4	H16	119.9°	120.0°
C12	C17	O4	H17	119.9°	120.0°
C12	C17	O4	C1	169.6°	180.0°
C17	C12	C13	H7	151.2°	100.0°
C17	C12	C13	H8	28.8°	23.3°
C12	C17	H16	H17	120.2°	120.0°
N19	C22	N26	N23	178.9°	179.9°
N19	C22	N23	C18	1.3°	0.1°
N19	C22	N26	C25	179.5°	180.0°
N19	C22	N23	N24	179.7°	180.0°
C22	N19	C20	H13	178.9°	179.7°
C21	C18	N23	C22	1.5°	0.1°
C21	C18	N16	N23	179.7°	180.0°
C21	C18	N16	C15	6.5°	180.0°
C21	C18	N23	N24	179.8°	180.0°
C18	C21	C20	H13	179.3°	179.8°
C14	C15	N16	C18	172.9°	155.9°
C14	C15	N16	H11	119.8°	118.8°
C14	C15	N16	H12	119.7°	118.9°
C15	C14	C13	H7	87.4°	153.9°
C15	C14	C13	H8	150.3°	82.8°
C15	C14	H9	H10	122.6°	123.9°
C14	C15	H11	H12	120.7°	122.3°
N26	C22	N23	C18	179.6°	180.0°
N26	C22	N23	N24	0.6°	0.0°
C22	N26	C25	N24	0.2°	0.0°
C22	N26	C25	H18	179.8°	180.0°
C22	N23	C18	N16	178.2°	180.0°
C22	N23	C18	N24	178.7°	179.9°
N23	C22	N26	C25	0.5°	0.1°
C22	N23	N24	C25	0.5°	0.0°
N16	C18	N23	N24	0.5°	0.0°
C18	N16	C12	H6	35.8°	59.3°
C18	N16	C15	H11	53.1°	37.0°
C18	N16	C15	H12	67.4°	85.2°
N16	C18	C21	H14	0.8°	0.0°
N23	C18	N16	C15	173.8°	0.0°
C18	N23	N24	C25	179.3°	179.9°
N23	C18	C21	H14	179.4°	180.0°
C15	N16	C12	H6	139.5°	120.7°
N16	C15	C14	H9	137.8°	81.0°
N16	C15	C14	H10	100.5°	155.1°
N16	C15	H11	H12	120.7°	122.3°
N26	C25	N24	N23	0.2°	0.0°
N26	C25	N24	H18	180.0°	180.0°
N23	N24	C25	H18	179.8°	180.0°
C11	C6	C1	O4	2.0°	0.2°
C11	C6	C1	C7	180.0°	179.6°
C11	C6	C1	C2	180.0°	179.9°
C11	C6	C7	C8	0.0°	0.2°
C11	C6	C7	C5	179.3°	179.9°
C6	C11	C10	H4	179.4°	179.9°
N9	C8	C7	C6	0.5°	0.2°
N9	C8	C7	H3	180.0°	179.9°
N9	C8	C7	C5	179.8°	180.0°
C8	N9	C10	H4	178.9°	180.0°
C17	O4	C1	C6	155.1°	179.7°
C17	O4	C1	C2	26.9°	0.0°
O4	C17	C12	H6	29.4°	174.0°
O4	C17	H16	H17	120.2°	120.0°
O4	C1	C6	C2	178.0°	179.7°
O4	C1	C6	C7	178.0°	179.8°
O4	C1	C2	C3	178.9°	180.0°
O4	C1	C2	H1	1.1°	0.0°
C1	O4	C17	H16	70.5°	60.0°
C1	O4	C17	H17	49.7°	60.0°
C1	C6	C7	C8	180.0°	179.8°
C1	C6	C7	C5	0.7°	0.4°
C6	C1	C2	C3	0.9°	0.3°
C6	C1	C2	H1	179.1°	179.7°
C1	C6	C11	H5	0.0°	0.7°
C7	C6	C1	C2	0.1°	0.5°
C6	C7	C8	C5	179.3°	179.8°
C6	C7	C5	C3	0.3°	0.2°
C6	C7	C8	H3	179.5°	179.7°
C7	C6	C11	H5	179.9°	179.7°
C6	C7	C5	H15	179.7°	180.0°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	C5	1.3°	0.0°
C1	C2	C3	H2	178.7°	180.0°
C8	C7	C5	C3	179.6°	180.0°
C8	C7	C5	H15	0.4°	0.2°
C7	C5	C3	C2	0.6°	0.0°
C7	C5	C3	H15	180.0°	179.8°
C7	C5	C3	H2	179.4°	180.0°
C5	C7	C8	H3	0.2°	0.0°
C2	C3	C5	H2	180.0°	180.0°
C2	C3	C5	H15	179.3°	179.8°
C5	C3	C2	H1	178.7°	180.0°
H1	C2	C3	H2	1.3°	0.0°
H2	C3	C5	H15	0.7°	0.2°
H4	C10	C11	H5	0.6°	0.8°
H6	C12	C13	H7	32.2°	21.0°
H6	C12	C13	H8	90.1°	144.3°
H6	C12	C17	H16	90.5°	66.0°
H6	C12	C17	H17	149.3°	54.0°
H7	C13	C14	H9	31.7°	35.8°
H7	C13	C14	H10	153.6°	88.1°
H8	C13	C14	H9	90.6°	159.1°
H8	C13	C14	H10	31.3°	35.2°
H9	C14	C15	H11	18.0°	37.8°
H9	C14	C15	H12	102.5°	160.0°
H10	C14	C15	H11	139.8°	86.1°
H10	C14	C15	H12	19.3°	36.1°
H13	C20	C21	H14	0.7°	0.3°

Release date:	2017-08-16
Definition date:	2016-09-29
Last modified:	2017-08-11
Release status:	REL
Processing site:	EBI
Derived from:	5LYX