S4Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.45Å
C6	C7	sing	1.54Å	1.53Å
C6	C5	sing	1.55Å	1.53Å
C7	C8	sing	1.54Å	1.46Å
N	C1	sing	1.38Å	1.34Å
N2	C1	doub	1.33Å	1.35Å	Aromatic
N2	C4	sing	1.33Å	1.34Å	Aromatic
O	C5	sing	1.43Å	1.46Å
O	C4	sing	1.35Å	1.34Å
C1	C2	sing	1.40Å	1.41Å	Aromatic
C5	C9	sing	1.55Å	1.53Å
C4	N1	doub	1.32Å	1.34Å	Aromatic
C8	C9	sing	1.54Å	1.52Å
C2	C3	doub	1.40Å	1.39Å	Aromatic
C2	N4	sing	1.36Å	1.39Å	Aromatic
N1	C3	sing	1.33Å	1.34Å	Aromatic
C3	N3	sing	1.37Å	1.37Å	Aromatic
N4	C10	doub	1.30Å	1.31Å	Aromatic
N3	C10	sing	1.36Å	1.37Å	Aromatic
N3	C11	sing	1.47Å	1.47Å
F	C17	sing	1.35Å	1.35Å
C11	C12	sing	1.51Å	1.52Å
C17	C12	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C13	F1	sing	1.35Å	1.35Å
C13	C14	doub	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
N	H13	sing	0.97Å	1.00Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C5	H17	sing	1.09Å	1.10Å
C6	H18	sing	1.09Å	1.10Å
C6	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	125.4°	120.1°
C	N	H13	105.4°	120.0°
N	C	H14	109.5°	109.5°
N	C	H15	109.5°	109.5°
N	C	H16	109.5°	109.4°
C7	C6	C5	105.3°	104.2°
C6	C7	C8	104.4°	106.6°
C6	C7	H1	110.7°	110.0°
C6	C7	H2	110.7°	110.1°
C7	C6	H18	110.5°	110.5°
C7	C6	H19	110.5°	110.5°
C6	C5	O	108.9°	110.7°
C6	C5	C9	105.5°	102.7°
C6	C5	H17	111.2°	110.9°
C5	C6	H18	110.5°	110.5°
C5	C6	H19	110.5°	110.4°
C7	C8	C9	104.8°	106.6°
C8	C7	H1	110.7°	110.0°
C8	C7	H2	110.7°	110.0°
C7	C8	H3	110.6°	110.0°
C7	C8	H4	110.6°	110.1°
N	C1	N2	120.2°	120.7°
N	C1	C2	122.2°	120.8°
C1	N	H13	105.3°	120.0°
C1	N2	C4	119.8°	121.1°
N2	C1	C2	117.6°	118.6°
N2	C4	O	112.7°	118.9°
N2	C4	N1	127.7°	122.3°
C5	O	C4	117.1°	117.0°
O	C5	C9	107.7°	110.8°
O	C5	H17	112.2°	110.7°
O	C4	N1	119.6°	118.9°
C1	C2	C3	116.4°	118.3°
C1	C2	N4	133.0°	134.6°
C5	C9	C8	105.3°	104.2°
C5	C9	H5	110.5°	110.5°
C5	C9	H6	110.5°	110.6°
C9	C5	H17	111.1°	110.7°
C4	N1	C3	111.5°	120.6°
C9	C8	H3	110.6°	110.0°
C9	C8	H4	110.6°	110.0°
C8	C9	H5	110.5°	110.5°
C8	C9	H6	110.5°	110.5°
C3	C2	N4	110.6°	107.1°
C2	C3	N1	126.9°	119.1°
C2	C3	N3	105.9°	106.0°
C2	N4	C10	103.6°	109.5°
N1	C3	N3	127.2°	134.9°
C3	N3	C10	105.7°	107.5°
C3	N3	C11	126.9°	126.3°
N4	C10	N3	114.2°	109.9°
N4	C10	H7	122.9°	125.0°
C10	N3	C11	127.4°	126.3°
N3	C10	H7	122.9°	125.0°
N3	C11	C12	113.5°	109.4°
N3	C11	H8	108.5°	109.5°
N3	C11	H9	108.4°	109.4°
F	C17	C12	117.6°	120.0°
F	C17	C16	118.4°	120.0°
C11	C12	C17	122.7°	120.0°
C11	C12	C13	122.7°	120.0°
C12	C11	H8	108.5°	109.5°
C12	C11	H9	108.5°	109.5°
C12	C17	C16	124.0°	119.9°
C17	C12	C13	114.6°	120.0°
C17	C16	C15	118.4°	120.0°
C17	C16	H12	120.8°	120.0°
C12	C13	F1	117.4°	120.0°
C12	C13	C14	124.2°	120.0°
C16	C15	C14	120.2°	120.1°
C16	C15	H11	119.9°	119.9°
C15	C16	H12	120.8°	120.0°
F1	C13	C14	118.4°	120.0°
C13	C14	C15	118.4°	120.0°
C13	C14	H10	120.8°	120.0°
C15	C14	H10	120.8°	120.0°
C14	C15	H11	119.9°	120.0°
H1	C7	H2	109.5°	110.1°
H3	C8	H4	109.5°	110.1°
H5	C9	H6	109.5°	110.5°
H8	C11	H9	109.5°	109.5°
H14	C	H15	109.5°	109.5°
H14	C	H16	109.5°	109.4°
H15	C	H16	109.4°	109.4°
H18	C6	H19	109.5°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	H13	122.1°	179.9°
C	N	C1	N2	0.1°	0.2°
C	N	C1	C2	179.8°	179.9°
N	C	H14	H15	120.0°	120.1°
N	C	H14	H16	120.0°	120.0°
N	C	H15	H16	120.0°	119.9°
C7	C6	C5	H18	119.4°	118.7°
C7	C6	C5	H19	119.3°	118.7°
C6	C7	C8	H1	119.2°	119.2°
C6	C7	C8	H2	119.2°	119.3°
C7	C6	C5	O	104.2°	156.3°
C7	C6	C5	C9	11.2°	37.9°
C6	C7	C8	C9	39.1°	0.0°
C6	C7	H1	H2	122.4°	121.5°
C6	C7	C8	H3	80.1°	119.3°
C6	C7	C8	H4	158.3°	119.3°
C7	C6	C5	H17	131.8°	80.4°
C7	C6	H18	H19	121.9°	122.6°
C5	C6	C7	C8	31.2°	23.6°
C6	C5	O	C9	113.9°	113.3°
C6	C5	O	H17	123.5°	123.4°
C6	C5	O	C4	154.5°	96.7°
C6	C5	C9	H17	120.6°	118.5°
C6	C5	C9	C8	12.1°	37.9°
C5	C6	C7	H1	150.4°	142.9°
C5	C6	C7	H2	88.0°	95.7°
C6	C5	C9	H5	107.3°	156.6°
C6	C5	C9	H6	131.5°	80.8°
C5	C6	H18	H19	121.9°	122.6°
C7	C8	C9	C5	32.0°	23.6°
C7	C8	C9	H3	119.2°	119.3°
C7	C8	C9	H4	119.3°	119.3°
C8	C7	H1	H2	122.3°	121.4°
C7	C8	H3	H4	122.2°	121.4°
C7	C8	C9	H5	87.3°	142.3°
C7	C8	C9	H6	151.3°	95.2°
C8	C7	C6	H18	150.6°	95.1°
C8	C7	C6	H19	88.1°	142.3°
N	C1	N2	C2	180.0°	179.7°
N	C1	N2	C4	180.0°	179.7°
N	C1	C2	C3	179.8°	179.8°
N	C1	C2	N4	0.5°	0.3°
C1	N	C	H14	180.0°	59.9°
C1	N	C	H15	60.0°	180.0°
C1	N	C	H16	60.0°	60.1°
C1	N2	C4	O	179.9°	180.0°
C1	N2	C4	N1	0.1°	0.0°
N2	C1	C2	C3	0.2°	0.1°
N2	C1	C2	N4	179.6°	180.0°
N2	C1	N	H13	122.0°	179.7°
N2	C4	O	C5	177.7°	0.1°
N2	C4	O	N1	179.8°	180.0°
C4	N2	C1	C2	0.0°	0.0°
N2	C4	N1	C3	0.3°	0.0°
O	C5	C9	H17	123.2°	123.2°
C5	O	C4	N1	2.1°	180.0°
O	C5	C9	C8	128.3°	156.2°
O	C5	C9	H5	8.9°	85.1°
O	C5	C9	H6	112.4°	37.5°
O	C5	C6	H18	15.2°	37.6°
O	C5	C6	H19	136.5°	85.1°
C4	O	C5	C9	91.5°	150.0°
O	C4	N1	C3	179.9°	179.9°
C4	O	C5	H17	31.0°	26.7°
C1	C2	C3	N4	179.5°	179.9°
C1	C2	C3	N1	0.5°	0.1°
C1	C2	C3	N3	179.7°	180.0°
C1	C2	N4	C10	179.5°	180.0°
C2	C1	N	H13	58.0°	0.1°
C5	C9	C8	H5	119.3°	118.7°
C5	C9	C8	H6	119.4°	118.8°
C5	C9	C8	H3	87.2°	95.7°
C5	C9	C8	H4	151.2°	142.9°
C5	C9	H5	H6	121.9°	122.7°
C9	C5	C6	H18	130.5°	80.8°
C9	C5	C6	H19	108.2°	156.6°
C4	N1	C3	C2	0.5°	0.1°
C4	N1	C3	N3	179.7°	180.0°
C9	C8	C7	H1	158.3°	119.3°
C9	C8	C7	H2	80.1°	119.3°
C9	C8	H3	H4	122.2°	121.4°
C8	C9	H5	H6	121.9°	122.5°
C8	C9	C5	H17	108.5°	80.5°
C2	C3	N1	N3	179.8°	179.9°
C3	C2	N4	C10	0.1°	0.0°
C2	C3	N3	C10	0.2°	0.0°
C2	C3	N3	C11	180.0°	179.9°
N4	C2	C3	N1	180.0°	180.0°
N4	C2	C3	N3	0.2°	0.0°
C2	N4	C10	N3	0.1°	0.0°
C2	N4	C10	H7	180.0°	180.0°
N1	C3	N3	C10	180.0°	179.9°
N1	C3	N3	C11	0.1°	0.0°
C3	N3	C10	N4	0.1°	0.0°
C3	N3	C10	C11	179.9°	179.9°
C3	N3	C11	C12	68.8°	85.0°
C3	N3	C10	H7	179.9°	180.0°
C3	N3	C11	H8	170.6°	35.0°
C3	N3	C11	H9	51.8°	155.0°
N4	C10	N3	H7	180.0°	180.0°
N4	C10	N3	C11	180.0°	180.0°
C10	N3	C11	C12	111.0°	95.1°
C10	N3	C11	H8	9.6°	144.9°
C10	N3	C11	H9	128.4°	24.9°
N3	C11	C12	H8	120.6°	120.0°
N3	C11	C12	H9	120.6°	119.9°
N3	C11	C12	C17	116.7°	90.3°
N3	C11	C12	C13	63.3°	90.0°
C11	N3	C10	H7	0.0°	0.1°
N3	C11	H8	H9	118.2°	120.0°
F	C17	C12	C11	0.2°	0.0°
F	C17	C12	C16	179.8°	179.7°
F	C17	C12	C13	179.7°	179.7°
F	C17	C16	C15	179.8°	179.7°
F	C17	C16	H12	0.2°	0.0°
C11	C12	C17	C13	179.9°	179.7°
C11	C12	C17	C16	180.0°	179.7°
C11	C12	C13	F1	0.0°	0.0°
C11	C12	C13	C14	180.0°	180.0°
C12	C11	H8	H9	118.2°	120.0°
C12	C17	C16	C15	0.0°	0.6°
C17	C12	C13	F1	179.9°	179.7°
C17	C12	C13	C14	0.1°	0.2°
C17	C12	C11	H8	122.7°	29.7°
C17	C12	C11	H9	3.8°	149.8°
C12	C17	C16	H12	180.0°	179.7°
C16	C17	C12	C13	0.1°	0.6°
C17	C16	C15	H12	180.0°	179.7°
C17	C16	C15	C14	0.0°	0.3°
C17	C16	C15	H11	180.0°	179.8°
C12	C13	F1	C14	180.0°	179.9°
C12	C13	C14	C15	0.1°	0.1°
C13	C12	C11	H8	57.3°	150.0°
C13	C12	C11	H9	176.1°	30.0°
C12	C13	C14	H10	179.9°	180.0°
C16	C15	C14	C13	0.0°	0.0°
C16	C15	C14	H11	180.0°	179.9°
C16	C15	C14	H10	180.0°	180.0°
F1	C13	C14	C15	179.9°	180.0°
F1	C13	C14	H10	0.1°	0.1°
C13	C14	C15	H10	180.0°	179.9°
C13	C14	C15	H11	180.0°	179.9°
C14	C15	C16	H12	180.0°	180.0°
H1	C7	C8	H3	39.0°	121.5°
H1	C7	C8	H4	82.5°	0.0°
H1	C7	C6	H18	90.2°	24.2°
H1	C7	C6	H19	31.1°	98.5°
H2	C7	C8	H3	160.6°	0.0°
H2	C7	C8	H4	39.1°	121.4°
H2	C7	C6	H18	31.4°	145.6°
H2	C7	C6	H19	152.7°	23.0°
H3	C8	C9	H5	153.4°	23.0°
H3	C8	C9	H6	32.1°	145.5°
H4	C8	C9	H5	31.9°	98.4°
H4	C8	C9	H6	89.4°	24.1°
H5	C9	C5	H17	132.1°	38.1°
H6	C9	C5	H17	10.8°	160.8°
H10	C14	C15	H11	0.1°	0.0°
H11	C15	C16	H12	0.0°	0.1°
H13	N	C	H14	57.9°	120.0°
H13	N	C	H15	62.1°	0.1°
H13	N	C	H16	177.9°	120.0°
H14	C	H15	H16	120.0°	119.9°
H17	C5	C6	H18	108.9°	160.9°
H17	C5	C6	H19	12.4°	38.3°

Release date:	2021-03-03
Definition date:	2020-11-06
Last modified:	2021-03-13
Release status:	REL
Processing site:	PDBE
Derived from:	7AW0