51A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C6	sing	1.48Å	1.50Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
O	C6	doub	1.22Å	1.23Å
C16	C17	sing	1.39Å	1.39Å	Aromatic
N4	N3	sing	1.29Å	1.40Å	Aromatic
N4	C11	doub	1.31Å	1.31Å	Aromatic
C6	N	sing	1.35Å	1.38Å
N3	C10	doub	1.32Å	1.33Å	Aromatic
F	C14	sing	1.35Å	1.36Å
C11	N2	sing	1.36Å	1.36Å	Aromatic
C14	C13	doub	1.39Å	1.38Å	Aromatic
C10	N2	sing	1.38Å	1.38Å	Aromatic
C10	C7	sing	1.41Å	1.44Å	Aromatic
N	C7	sing	1.40Å	1.42Å
N2	C9	sing	1.36Å	1.40Å	Aromatic
C17	O1	sing	1.36Å	1.38Å
C17	C18	doub	1.39Å	1.39Å	Aromatic
C7	C8	doub	1.37Å	1.37Å	Aromatic
O1	C20	sing	1.44Å	1.46Å
C13	C18	sing	1.38Å	1.41Å	Aromatic
C13	C12	sing	1.51Å	1.52Å
C9	N5	sing	1.38Å	1.35Å
C9	N1	doub	1.31Å	1.33Å	Aromatic
C8	N1	sing	1.34Å	1.38Å	Aromatic
C18	C19	sing	1.52Å	1.51Å
N5	C12	sing	1.46Å	1.46Å
C20	C19	sing	1.55Å	1.51Å
C8	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.09Å	1.10Å
C19	H11	sing	1.09Å	1.10Å
C20	H12	sing	1.09Å	1.10Å
C20	H13	sing	1.09Å	1.10Å
N5	H14	sing	0.97Å	1.00Å
N	H15	sing	0.97Å	1.00Å
C3	C1	sing	1.40Å	35.79Å	Aromatic
C1	C2	doub	1.38Å	0.00Å	Aromatic
C2	C4	sing	1.38Å	0.00Å	Aromatic
C4	C5	doub	1.38Å	0.00Å	Aromatic
C5	C21	sing	1.38Å	0.00Å	Aromatic
C21	C3	doub	1.40Å	35.79Å	Aromatic
C1	H1	sing	1.08Å	0.00Å
C2	H2	sing	1.08Å	0.00Å
C4	H3	sing	1.08Å	0.00Å
C5	H16	sing	1.08Å	0.00Å
C21	H17	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C6	O	121.0°	120.0°
C3	C6	N	116.0°	120.1°
C6	C3	C1	166.1°	120.2°
C6	C3	C21	166.1°	120.1°
C16	C15	C14	119.1°	120.3°
C15	C16	C17	118.7°	120.3°
C16	C15	H8	120.5°	119.9°
C15	C16	H9	120.7°	119.8°
C15	C14	F	118.5°	120.1°
C15	C14	C13	124.0°	119.7°
C14	C15	H8	120.5°	119.8°
O	C6	N	123.0°	120.0°
C16	C17	O1	125.9°	129.9°
C16	C17	C18	122.1°	118.9°
C17	C16	H9	120.6°	119.9°
N3	N4	C11	107.6°	110.4°
N4	N3	C10	107.3°	109.6°
N4	C11	N2	110.5°	107.4°
N4	C11	H5	124.8°	126.3°
C6	N	C7	126.9°	120.1°
C6	N	H15	116.6°	119.9°
N3	C10	N2	108.9°	106.9°
N3	C10	C7	131.2°	134.6°
F	C14	C13	117.5°	120.1°
C11	N2	C10	105.8°	105.7°
C11	N2	C9	134.3°	134.7°
N2	C11	H5	124.7°	126.2°
C14	C13	C18	116.7°	120.0°
C14	C13	C12	123.3°	120.0°
N2	C10	C7	119.9°	118.5°
C10	N2	C9	119.8°	119.6°
C10	C7	N	115.4°	120.7°
C10	C7	C8	116.0°	118.4°
N	C7	C8	128.7°	120.8°
C7	N	H15	116.5°	120.0°
N2	C9	N5	119.6°	119.6°
N2	C9	N1	121.2°	120.9°
O1	C17	C18	111.9°	111.2°
C17	O1	C20	107.6°	109.2°
C17	C18	C13	119.5°	120.8°
C17	C18	C19	108.7°	107.0°
C7	C8	N1	124.0°	120.6°
C7	C8	H4	118.0°	119.7°
O1	C20	C19	107.8°	102.9°
O1	C20	H12	109.9°	110.8°
O1	C20	H13	109.9°	110.9°
C18	C13	C12	119.9°	120.0°
C13	C18	C19	131.8°	132.2°
C13	C12	N5	111.1°	109.5°
C13	C12	H6	109.1°	109.4°
C13	C12	H7	109.1°	109.4°
N5	C9	N1	119.0°	119.5°
C9	N5	C12	122.3°	120.0°
C9	N5	H14	106.2°	119.9°
C9	N1	C8	119.1°	122.0°
N1	C8	H4	118.0°	119.7°
C18	C19	C20	102.5°	102.0°
C18	C19	H10	111.2°	110.6°
C18	C19	H11	111.2°	111.2°
N5	C12	H6	109.1°	109.5°
N5	C12	H7	109.1°	109.5°
C12	N5	H14	106.1°	120.0°
C20	C19	H10	111.2°	110.9°
C20	C19	H11	111.2°	111.0°
C19	C20	H12	109.9°	110.7°
C19	C20	H13	109.9°	110.7°
H6	C12	H7	109.5°	109.5°
H10	C19	H11	109.5°	110.8°
H12	C20	H13	109.5°	110.7°
C3	C1	C2	90.0°	119.9°
C1	C3	C21	0.0°	119.7°
C3	C1	H1	90.0°	120.0°
C1	C2	C4	90.0°	120.2°
C2	C1	H1	90.0°	120.1°
C1	C2	H2	90.0°	119.9°
C2	C4	C5	90.0°	120.3°
C4	C2	H2	90.0°	119.9°
C2	C4	H3	90.0°	119.8°
C4	C5	C21	90.0°	120.1°
C5	C4	H3	90.0°	119.9°
C4	C5	H16	90.0°	119.9°
C5	C21	C3	90.0°	119.9°
C21	C5	H16	90.0°	120.0°
C5	C21	H17	90.0°	120.0°
C3	C21	H17	90.0°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C6	O	N	179.4°	180.0°
C3	C6	N	C7	172.9°	175.2°
C3	C6	N	H15	7.1°	4.8°
C6	C3	C1	C21	90.0°	179.7°
C6	C3	C1	C2	90.0°	180.0°
C6	C3	C21	C5	90.0°	179.7°
C6	C3	C1	H1	90.0°	0.0°
C6	C3	C21	H17	90.0°	0.3°
C16	C15	C14	H8	180.0°	180.0°
C15	C16	C17	H9	180.0°	180.0°
C16	C15	C14	F	179.0°	179.8°
C16	C15	C14	C13	0.1°	0.2°
C15	C16	C17	O1	179.2°	179.4°
C15	C16	C17	C18	1.0°	0.3°
C14	C15	C16	C17	0.5°	0.1°
C15	C14	F	C13	179.2°	180.0°
C15	C14	C13	C18	0.3°	0.0°
C15	C14	C13	C12	176.8°	179.7°
C14	C15	C16	H9	179.5°	179.9°
O	C6	N	C7	7.6°	4.8°
O	C6	N	H15	172.4°	175.3°
O	C6	C3	C1	0.9°	0.0°
O	C6	C3	C21	0.9°	179.7°
C16	C17	O1	C18	178.4°	179.7°
C16	C17	O1	C20	174.1°	161.1°
C16	C17	C18	C13	0.8°	0.6°
C16	C17	C18	C19	178.4°	178.8°
C17	C16	C15	H8	179.5°	180.0°
N3	N4	C11	N2	2.2°	0.0°
N4	N3	C10	N2	1.2°	0.0°
N4	N3	C10	C7	178.7°	180.0°
N3	N4	C11	H5	177.8°	179.9°
C11	N4	N3	C10	2.1°	0.0°
N4	C11	N2	H5	180.0°	180.0°
N4	C11	N2	C10	1.5°	0.0°
N4	C11	N2	C9	178.7°	179.9°
C6	N	C7	C10	131.2°	58.1°
C6	N	C7	H15	180.0°	179.9°
C6	N	C7	C8	48.4°	122.1°
N	C6	C3	C1	178.6°	180.0°
N	C6	C3	C21	178.6°	0.3°
N3	C10	N2	C11	0.1°	0.0°
N3	C10	N2	C7	179.9°	180.0°
N3	C10	C7	N	0.9°	0.2°
N3	C10	N2	C9	177.8°	179.9°
N3	C10	C7	C8	179.4°	180.0°
F	C14	C13	C18	178.9°	180.0°
F	C14	C13	C12	4.0°	0.3°
F	C14	C15	H8	1.0°	0.2°
C11	N2	C10	C9	177.7°	179.9°
C11	N2	C10	C7	180.0°	180.0°
C11	N2	C9	N5	5.0°	0.1°
C11	N2	C9	N1	180.0°	180.0°
C14	C13	C18	C17	0.2°	0.4°
C14	C13	C18	C12	177.2°	179.7°
C14	C13	C18	C19	178.8°	178.8°
C14	C13	C12	N5	65.1°	89.7°
C14	C13	C12	H6	174.6°	30.3°
C14	C13	C12	H7	55.1°	150.3°
C13	C14	C15	H8	179.9°	179.8°
N2	C10	C7	N	179.0°	179.8°
N2	C10	C7	C8	0.6°	0.0°
C10	N2	C9	N5	178.0°	180.0°
C10	N2	C9	N1	3.1°	0.0°
C10	N2	C11	H5	178.5°	179.9°
C10	C7	N	C8	179.6°	179.8°
C7	C10	N2	C9	2.2°	0.0°
C10	C7	C8	N1	0.2°	0.1°
C10	C7	C8	H4	179.8°	180.0°
C10	C7	N	H15	48.9°	122.0°
N	C7	C8	N1	179.8°	179.7°
N	C7	C8	H4	0.2°	0.2°
N2	C9	N5	N1	175.1°	180.0°
N2	C9	N1	C8	2.2°	0.0°
N2	C9	N5	C12	178.4°	180.0°
C9	N2	C11	H5	1.3°	0.0°
N2	C9	N5	H14	59.9°	0.1°
O1	C17	C18	C13	179.2°	179.2°
O1	C17	C18	C19	0.1°	1.4°
C17	O1	C20	C19	12.1°	27.6°
O1	C17	C16	H9	0.8°	0.6°
C17	O1	C20	H12	107.7°	90.7°
C17	O1	C20	H13	131.8°	146.0°
C18	C17	O1	C20	7.5°	19.2°
C17	C18	C13	C19	179.0°	179.2°
C17	C18	C13	C12	177.4°	179.9°
C17	C18	C19	C20	7.2°	15.0°
C18	C17	C16	H9	179.0°	179.7°
C17	C18	C19	H10	111.6°	103.1°
C17	C18	C19	H11	126.0°	133.3°
C7	C8	N1	C9	0.6°	0.1°
C7	C8	N1	H4	180.0°	179.9°
C8	C7	N	H15	131.5°	57.8°
O1	C20	C19	C18	11.5°	25.0°
O1	C20	C19	H12	119.7°	118.4°
O1	C20	C19	H13	119.8°	118.5°
O1	C20	C19	H10	107.4°	92.9°
O1	C20	C19	H11	130.3°	143.5°
O1	C20	H12	H13	120.8°	123.4°
C18	C13	C12	N5	117.9°	90.0°
C13	C18	C19	C20	173.8°	164.3°
C18	C13	C12	H6	2.4°	150.0°
C18	C13	C12	H7	121.9°	30.0°
C13	C18	C19	H10	67.4°	77.6°
C13	C18	C19	H11	54.9°	46.0°
C13	C12	N5	C9	85.3°	180.0°
C12	C13	C18	C19	1.6°	0.9°
C13	C12	N5	H6	120.3°	120.0°
C13	C12	N5	H7	120.2°	120.0°
C13	C12	H6	H7	119.2°	120.0°
C13	C12	N5	H14	36.5°	0.0°
N5	C9	N1	C8	177.2°	179.9°
C9	N5	C12	H14	121.8°	179.9°
C9	N5	C12	H6	35.0°	60.0°
C9	N5	C12	H7	154.5°	60.1°
N1	C9	N5	C12	6.6°	0.0°
C9	N1	C8	H4	179.4°	180.0°
N1	C9	N5	H14	115.2°	180.0°
C18	C19	C20	H10	118.9°	117.9°
C18	C19	C20	H11	118.8°	118.5°
C18	C19	H10	H11	123.3°	123.8°
C18	C19	C20	H12	108.2°	93.4°
C18	C19	C20	H13	131.3°	143.5°
N5	C12	H6	H7	119.2°	120.0°
C20	C19	H10	H11	123.2°	123.8°
C19	C20	H12	H13	120.7°	123.1°
H6	C12	N5	H14	156.8°	120.0°
H7	C12	N5	H14	83.7°	120.0°
H8	C15	C16	H9	0.5°	0.0°
H10	C19	C20	H12	132.9°	148.8°
H10	C19	C20	H13	12.4°	25.6°
H11	C19	C20	H12	10.6°	25.1°
H11	C19	C20	H13	109.9°	98.0°
C3	C1	C2	H1	90.0°	179.9°
C3	C1	C2	C4	90.0°	0.0°
C1	C3	C21	C5	90.0°	0.6°
C3	C1	C2	H2	90.0°	180.0°
C1	C3	C21	H17	90.0°	180.0°
C1	C2	C4	H2	90.0°	180.0°
C1	C2	C4	C5	90.0°	0.0°
C2	C1	C3	C21	90.0°	0.3°
C1	C2	C4	H3	90.0°	180.0°
C2	C4	C5	H3	90.0°	180.0°
C2	C4	C5	C21	90.0°	0.4°
C4	C2	C1	H1	90.0°	179.9°
C2	C4	C5	H16	90.0°	180.0°
C4	C5	C21	H16	90.0°	179.6°
C4	C5	C21	C3	90.0°	0.6°
C5	C4	C2	H2	90.0°	180.0°
C4	C5	C21	H17	90.0°	180.0°
C5	C21	C3	H17	90.0°	179.4°
C21	C5	C4	H3	90.0°	179.7°
C21	C3	C1	H1	90.0°	179.8°
C3	C21	C5	H16	90.0°	179.7°
H1	C1	C2	H2	90.0°	0.1°
H2	C2	C4	H3	90.0°	0.0°
H3	C4	C5	H16	90.0°	0.0°
H16	C5	C21	H17	90.0°	0.4°

Release date:	2021-12-08
Definition date:	2021-07-07
Last modified:	2021-12-03
Release status:	REL
Processing site:	PDBE
Derived from:	7P3C