QS3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C17	doub	1.36Å	1.37Å	Aromatic
C16	C15	sing	1.40Å	1.42Å	Aromatic
C17	C18	sing	1.39Å	1.39Å	Aromatic
C14	C15	doub	1.40Å	1.42Å	Aromatic
C14	N2	sing	1.31Å	1.33Å	Aromatic
O	C1	doub	1.22Å	1.22Å
C15	C20	sing	1.42Å	1.43Å	Aromatic
N2	C13	doub	1.33Å	1.34Å	Aromatic
C18	C19	doub	1.36Å	1.37Å	Aromatic
C20	C19	sing	1.40Å	1.42Å	Aromatic
C20	C12	doub	1.41Å	1.43Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C12	N1	sing	1.40Å	1.45Å
C1	N1	sing	1.34Å	1.40Å
C1	N	sing	1.35Å	1.36Å
N1	C2	sing	1.35Å	1.40Å
C	N	sing	1.47Å	1.46Å
N	C3	sing	1.47Å	1.47Å
C2	C3	sing	1.51Å	1.56Å
C2	O1	doub	1.21Å	1.22Å
C3	C4	sing	1.53Å	1.54Å
C3	C11	sing	1.50Å	1.53Å
C4	C5	sing	1.53Å	1.51Å
C10	C11	doub	1.38Å	1.40Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C11	C6	sing	1.39Å	1.41Å	Aromatic
C5	O2	sing	1.43Å	1.44Å
CL	C9	sing	1.74Å	1.74Å
C9	C8	doub	1.38Å	1.38Å	Aromatic
C6	O2	sing	1.36Å	1.38Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.08Å	1.08Å
C18	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C16	C15	120.5°	119.5°
C16	C17	C18	120.6°	121.1°
C16	C17	H9	119.7°	119.5°
C17	C16	H15	119.7°	120.2°
C16	C15	C14	123.0°	122.0°
C16	C15	C20	119.2°	119.3°
C15	C16	H15	119.8°	120.3°
C17	C18	C19	120.7°	121.0°
C18	C17	H9	119.7°	119.5°
C17	C18	H14	119.7°	119.5°
C15	C14	N2	124.3°	120.2°
C14	C15	C20	117.8°	118.7°
C15	C14	H16	117.8°	119.9°
C14	N2	C13	117.6°	122.8°
N2	C14	H16	117.8°	119.9°
O	C1	N1	126.6°	123.8°
O	C1	N	126.0°	123.8°
C15	C20	C19	118.0°	119.6°
C15	C20	C12	117.3°	118.2°
N2	C13	C12	124.4°	121.6°
N2	C13	H8	117.8°	119.2°
C18	C19	C20	121.0°	119.5°
C18	C19	H13	119.5°	120.3°
C19	C18	H14	119.6°	119.4°
C19	C20	C12	124.7°	122.2°
C20	C19	H13	119.5°	120.2°
C20	C12	C13	118.6°	118.4°
C20	C12	N1	119.4°	120.8°
C13	C12	N1	121.5°	120.8°
C12	C13	H8	117.8°	119.2°
C12	N1	C1	124.6°	124.2°
C12	N1	C2	123.7°	124.2°
N1	C1	N	107.4°	112.4°
C1	N1	C2	111.6°	111.7°
C1	N	C	122.4°	126.8°
C1	N	C3	113.9°	106.4°
N1	C2	C3	106.9°	105.5°
N1	C2	O1	126.1°	127.3°
C	N	C3	123.6°	126.8°
N	C	H10	109.5°	109.4°
N	C	H11	109.5°	109.5°
N	C	H12	109.4°	109.4°
N	C3	C2	99.9°	104.1°
N	C3	C4	109.7°	110.6°
N	C3	C11	117.5°	110.5°
C3	C2	O1	127.0°	127.3°
C2	C3	C4	107.1°	110.4°
C2	C3	C11	113.6°	110.4°
C4	C3	C11	108.4°	110.7°
C3	C4	C5	110.6°	108.3°
C3	C4	H1	109.2°	109.7°
C3	C4	H2	109.2°	109.7°
C3	C11	C10	121.0°	119.2°
C3	C11	C6	120.9°	121.0°
C4	C5	O2	112.3°	108.5°
C5	C4	H1	109.2°	109.7°
C5	C4	H2	109.2°	109.7°
C4	C5	H3	108.8°	109.6°
C4	C5	H4	108.8°	109.6°
C11	C10	C9	119.5°	120.4°
C10	C11	C6	118.1°	119.8°
C11	C10	H7	120.2°	119.8°
C10	C9	CL	118.8°	120.1°
C10	C9	C8	121.9°	120.0°
C9	C10	H7	120.3°	119.8°
C11	C6	O2	123.3°	121.6°
C11	C6	C7	121.7°	119.7°
C5	O2	C6	116.8°	118.1°
O2	C5	H3	108.8°	109.7°
O2	C5	H4	108.7°	109.6°
CL	C9	C8	119.0°	120.0°
C9	C8	C7	119.4°	119.9°
C9	C8	H6	120.3°	120.1°
O2	C6	C7	115.0°	118.7°
C6	C7	C8	119.4°	120.3°
C6	C7	H5	120.3°	119.9°
C8	C7	H5	120.3°	119.8°
C7	C8	H6	120.3°	120.0°
H1	C4	H2	109.5°	109.7°
H3	C5	H4	109.5°	109.7°
H10	C	H11	109.4°	109.5°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C16	C15	H15	180.0°	180.0°
C16	C17	C18	H9	180.0°	179.9°
C17	C16	C15	C14	179.7°	179.9°
C17	C16	C15	C20	0.4°	0.1°
C16	C17	C18	C19	0.2°	0.1°
C16	C17	C18	H14	179.8°	179.9°
C15	C16	C17	C18	0.1°	0.1°
C16	C15	C14	C20	179.9°	179.9°
C16	C15	C14	N2	179.5°	179.3°
C16	C15	C20	C19	0.4°	0.1°
C16	C15	C20	C12	179.5°	179.5°
C15	C16	C17	H9	179.9°	180.0°
C16	C15	C14	H16	0.5°	0.1°
C17	C18	C19	H14	180.0°	180.0°
C17	C18	C19	C20	0.2°	0.0°
C17	C18	C19	H13	179.9°	180.0°
C18	C17	C16	H15	179.9°	179.9°
C15	C14	N2	H16	180.0°	179.2°
C15	C14	N2	C13	0.1°	0.6°
C14	C15	C20	C19	179.7°	180.0°
C14	C15	C20	C12	0.4°	0.6°
C14	C15	C16	H15	0.3°	0.0°
N2	C14	C15	C20	0.4°	0.8°
C14	N2	C13	C12	0.3°	0.1°
C14	N2	C13	H8	179.7°	179.7°
O	C1	N1	C12	2.8°	0.3°
O	C1	N1	N	179.2°	180.0°
O	C1	N1	C2	179.6°	180.0°
O	C1	N	C	0.3°	0.0°
O	C1	N	C3	176.1°	180.0°
C15	C20	C19	C18	0.1°	0.1°
C15	C20	C19	C12	179.8°	179.4°
C15	C20	C12	C13	0.1°	0.1°
C15	C20	C12	N1	172.4°	180.0°
C15	C20	C19	H13	179.9°	179.9°
C20	C15	C16	H15	179.6°	179.9°
C20	C15	C14	H16	179.6°	180.0°
N2	C13	C12	C20	0.2°	0.2°
N2	C13	C12	H8	180.0°	179.8°
N2	C13	C12	N1	172.6°	179.8°
C13	N2	C14	H16	180.0°	179.7°
C18	C19	C20	H13	180.0°	180.0°
C18	C19	C20	C12	179.7°	179.4°
C19	C18	C17	H9	179.8°	180.0°
C19	C20	C12	C13	180.0°	179.5°
C19	C20	C12	N1	7.4°	0.6°
C20	C19	C18	H14	179.8°	179.9°
C20	C12	C13	N1	172.4°	179.9°
C20	C12	N1	C1	99.8°	89.7°
C20	C12	N1	C2	77.5°	90.0°
C20	C12	C13	H8	179.8°	179.9°
C12	C20	C19	H13	0.3°	0.6°
C13	C12	N1	C1	87.8°	90.3°
C13	C12	N1	C2	94.8°	90.0°
C12	N1	C1	C2	177.6°	179.7°
C12	N1	C1	N	176.4°	179.7°
C12	N1	C2	C3	172.9°	179.7°
C12	N1	C2	O1	8.8°	0.4°
N1	C12	C13	H8	7.3°	0.0°
N1	C1	N	C	179.5°	180.0°
N1	C1	N	C3	3.1°	0.0°
C1	N1	C2	C3	4.8°	0.0°
C1	N1	C2	O1	173.5°	179.9°
N	C1	N1	C2	1.3°	0.0°
C1	N	C	C3	176.0°	180.0°
C1	N	C3	C2	5.6°	0.0°
C1	N	C3	C4	106.6°	118.5°
C1	N	C3	C11	128.9°	118.5°
C1	N	C	H10	180.0°	90.0°
C1	N	C	H11	60.0°	30.0°
C1	N	C	H12	60.0°	150.0°
N1	C2	C3	N	6.0°	0.0°
N1	C2	C3	O1	178.3°	179.9°
N1	C2	C3	C4	108.4°	118.6°
N1	C2	C3	C11	131.9°	118.6°
C	N	C3	C2	178.1°	180.0°
C	N	C3	C4	69.7°	61.5°
C	N	C3	C11	54.7°	61.5°
N	C	H10	H11	120.0°	120.0°
N	C	H10	H12	120.0°	120.0°
N	C	H11	H12	120.0°	120.0°
N	C3	C2	C4	114.3°	118.6°
N	C3	C2	C11	126.0°	118.6°
N	C3	C2	O1	172.3°	179.9°
N	C3	C4	C11	129.5°	122.9°
N	C3	C4	C5	178.1°	169.8°
N	C3	C11	C10	35.4°	40.3°
N	C3	C11	C6	147.8°	139.9°
N	C3	C4	H1	61.8°	50.2°
N	C3	C4	H2	57.9°	70.4°
C3	N	C	H10	3.9°	90.0°
C3	N	C	H11	116.0°	150.0°
C3	N	C	H12	124.0°	30.0°
C2	C3	C4	C11	123.0°	122.5°
C2	C3	C4	C5	74.4°	75.5°
C2	C3	C11	C10	80.6°	74.3°
C2	C3	C11	C6	96.2°	105.5°
C2	C3	C4	H1	45.7°	164.8°
C2	C3	C4	H2	165.4°	44.2°
O1	C2	C3	C4	73.4°	61.4°
O1	C2	C3	C11	46.3°	61.3°
C3	C4	C5	H1	120.1°	119.7°
C3	C4	C5	H2	120.1°	119.8°
C4	C3	C11	C10	160.5°	163.2°
C4	C3	C11	C6	22.7°	17.1°
C3	C4	C5	O2	60.5°	63.6°
C3	C4	H1	H2	119.5°	120.5°
C3	C4	C5	H3	59.9°	56.1°
C3	C4	C5	H4	179.1°	176.7°
C11	C3	C4	C5	48.6°	47.0°
C3	C11	C10	C6	176.9°	179.7°
C3	C11	C10	C9	174.3°	179.5°
C3	C11	C6	O2	5.1°	0.6°
C3	C11	C6	C7	176.3°	179.4°
C11	C3	C4	H1	168.7°	72.7°
C11	C3	C4	H2	71.6°	166.8°
C3	C11	C10	H7	5.7°	0.4°
C4	C5	O2	H3	120.4°	119.7°
C4	C5	O2	H4	120.4°	119.7°
C4	C5	O2	C6	42.0°	49.4°
C5	C4	H1	H2	119.5°	120.6°
C4	C5	H3	H4	118.7°	120.5°
C11	C10	C9	H7	180.0°	180.0°
C11	C10	C9	CL	170.9°	180.0°
C11	C10	C9	C8	3.4°	0.0°
C10	C11	C6	O2	178.0°	179.7°
C10	C11	C6	C7	0.6°	0.3°
C9	C10	C11	C6	2.6°	0.2°
C10	C9	CL	C8	174.4°	180.0°
C10	C9	C8	C7	2.1°	0.1°
C10	C9	C8	H6	177.9°	179.9°
C11	C6	O2	C5	14.3°	18.0°
C11	C6	O2	C7	178.7°	180.0°
C11	C6	C7	C8	0.7°	0.2°
C11	C6	C7	H5	179.3°	179.8°
C6	C11	C10	H7	177.5°	179.8°
C5	O2	C6	C7	167.0°	162.1°
O2	C5	C4	H1	179.3°	56.1°
O2	C5	C4	H2	59.6°	176.6°
O2	C5	H3	H4	118.7°	120.5°
CL	C9	C8	C7	172.2°	179.9°
CL	C9	C8	H6	7.8°	0.1°
CL	C9	C10	H7	9.1°	0.0°
C9	C8	C7	C6	0.0°	0.0°
C9	C8	C7	H6	180.0°	180.0°
C9	C8	C7	H5	180.0°	180.0°
C8	C9	C10	H7	176.7°	180.0°
O2	C6	C7	C8	179.4°	179.8°
C6	O2	C5	H3	78.5°	70.2°
C6	O2	C5	H4	162.4°	169.2°
O2	C6	C7	H5	0.6°	0.2°
C6	C7	C8	H5	180.0°	180.0°
C6	C7	C8	H6	180.0°	180.0°
H1	C4	C5	H3	60.2°	175.8°
H1	C4	C5	H4	58.9°	63.7°
H2	C4	C5	H3	180.0°	63.6°
H2	C4	C5	H4	60.8°	56.9°
H5	C7	C8	H6	0.1°	0.0°
H9	C17	C18	H14	0.2°	0.0°
H9	C17	C16	H15	0.1°	0.0°
H10	C	H11	H12	120.0°	120.1°
H13	C19	C18	H14	0.2°	0.1°

Release date:	2023-11-08
Definition date:	2023-08-21
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GK0