Q0I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C20	doub	1.31Å	1.33Å	Aromatic
N1	C21	sing	1.32Å	1.34Å	Aromatic
C20	C19	sing	1.40Å	1.42Å	Aromatic
C21	C13	doub	1.37Å	1.39Å	Aromatic
C19	C18	doub	1.40Å	1.42Å	Aromatic
C19	C14	sing	1.42Å	1.42Å	Aromatic
C18	C17	sing	1.36Å	1.36Å	Aromatic
C	C1	sing	1.53Å	1.52Å
C13	C14	sing	1.41Å	1.42Å	Aromatic
C13	N	sing	1.40Å	1.45Å
C14	C15	doub	1.40Å	1.42Å	Aromatic
C1	C2	sing	1.51Å	1.50Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
CL	C10	sing	1.74Å	1.74Å
N	C2	sing	1.35Å	1.41Å
N	C3	sing	1.35Å	1.41Å
O1	C3	doub	1.21Å	1.22Å
C2	O	doub	1.21Å	1.22Å
C15	C16	sing	1.36Å	1.37Å	Aromatic
C3	C4	sing	1.51Å	1.53Å
C10	C9	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C9	C8	sing	1.39Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C8	C4	sing	1.51Å	1.52Å
C8	C7	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.53Å	1.54Å
C12	C7	sing	1.39Å	1.39Å	Aromatic
C7	O2	sing	1.36Å	1.37Å
C5	C6	sing	1.53Å	1.51Å
O2	C6	sing	1.43Å	1.44Å
C4	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C15	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C20	H8	sing	1.08Å	1.08Å
C21	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
C16	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	N1	C21	117.6°	122.8°
N1	C20	C19	124.3°	120.0°
N1	C20	H8	117.8°	120.0°
N1	C21	C13	124.2°	121.8°
N1	C21	H9	117.9°	119.0°
C20	C19	C18	123.2°	122.0°
C20	C19	C14	117.6°	118.6°
C19	C20	H8	117.8°	120.0°
C21	C13	C14	118.8°	118.5°
C21	C13	N	121.5°	120.7°
C13	C21	H9	117.9°	119.2°
C18	C19	C14	119.1°	119.4°
C19	C18	C17	120.6°	119.5°
C19	C18	H18	119.7°	120.3°
C19	C14	C13	117.4°	118.2°
C19	C14	C15	118.0°	119.5°
C18	C17	C16	120.7°	121.1°
C18	C17	H7	119.7°	119.5°
C17	C18	H18	119.7°	120.2°
C	C1	C2	111.4°	109.5°
C	C1	H13	109.0°	109.5°
C	C1	H14	109.0°	109.5°
C1	C	H15	109.5°	109.5°
C1	C	H16	109.4°	109.5°
C1	C	H17	109.5°	109.5°
C14	C13	N	119.4°	120.7°
C13	C14	C15	124.5°	122.2°
C13	N	C2	119.2°	120.0°
C13	N	C3	116.6°	120.0°
C14	C15	C16	121.0°	119.5°
C14	C15	H6	119.5°	120.2°
C1	C2	N	118.1°	120.0°
C1	C2	O	120.9°	120.0°
C2	C1	H13	109.0°	109.5°
C2	C1	H14	109.0°	109.4°
C17	C16	C15	120.6°	121.0°
C16	C17	H7	119.7°	119.4°
C17	C16	H19	119.7°	119.5°
CL	C10	C9	118.9°	120.1°
CL	C10	C11	119.2°	120.0°
C2	N	C3	124.1°	120.0°
N	C2	O	120.8°	120.0°
N	C3	O1	119.6°	120.0°
N	C3	C4	118.7°	120.0°
O1	C3	C4	121.7°	120.0°
C16	C15	H6	119.5°	120.2°
C15	C16	H19	119.7°	119.5°
C3	C4	C8	106.2°	109.4°
C3	C4	C5	110.6°	109.5°
C3	C4	H1	108.5°	109.5°
C9	C10	C11	121.8°	119.9°
C10	C9	C8	119.6°	120.3°
C10	C9	H12	120.2°	119.8°
C10	C11	C12	119.3°	119.9°
C10	C11	H10	120.3°	120.0°
C9	C8	C4	121.8°	118.7°
C9	C8	C7	118.4°	119.8°
C8	C9	H12	120.2°	119.9°
C11	C12	C7	119.4°	120.3°
C12	C11	H10	120.4°	120.0°
C11	C12	H11	120.3°	119.9°
C4	C8	C7	119.8°	121.4°
C8	C4	C5	114.5°	109.6°
C8	C4	H1	108.6°	109.4°
C8	C7	C12	121.5°	119.7°
C8	C7	O2	122.3°	121.7°
C4	C5	C6	110.6°	108.3°
C5	C4	H1	108.3°	109.4°
C4	C5	H2	109.2°	109.7°
C4	C5	H3	109.2°	109.7°
C12	C7	O2	116.2°	118.5°
C7	C12	H11	120.3°	119.9°
C7	O2	C6	113.8°	117.9°
C5	C6	O2	111.4°	108.4°
C6	C5	H2	109.2°	109.7°
C6	C5	H3	109.2°	109.8°
C5	C6	H4	109.0°	109.6°
C5	C6	H5	109.0°	109.7°
O2	C6	H4	109.0°	109.7°
O2	C6	H5	109.0°	109.7°
H2	C5	H3	109.5°	109.7°
H4	C6	H5	109.4°	109.6°
H13	C1	H14	109.5°	109.5°
H15	C	H16	109.5°	109.5°
H15	C	H17	109.5°	109.5°
H16	C	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C20	C19	H8	180.0°	179.9°
C20	N1	C21	C13	0.0°	0.1°
N1	C20	C19	C18	178.3°	179.9°
N1	C20	C19	C14	0.2°	0.0°
C20	N1	C21	H9	180.0°	180.0°
C21	N1	C20	C19	0.1°	0.1°
N1	C21	C13	H9	180.0°	179.9°
N1	C21	C13	C14	0.1°	0.1°
N1	C21	C13	N	175.1°	180.0°
C21	N1	C20	H8	179.8°	180.0°
C20	C19	C18	C14	178.1°	179.9°
C20	C19	C18	C17	177.1°	180.0°
C20	C19	C14	C13	0.1°	0.0°
C20	C19	C14	C15	177.6°	180.0°
C20	C19	C18	H18	2.9°	0.1°
C21	C13	C14	C19	0.1°	0.0°
C21	C13	C14	N	175.1°	180.0°
C21	C13	C14	C15	177.6°	180.0°
C21	C13	N	C2	86.4°	90.0°
C21	C13	N	C3	89.8°	90.0°
C19	C18	C17	H18	180.0°	179.9°
C18	C19	C14	C13	178.2°	179.9°
C18	C19	C14	C15	0.5°	0.1°
C19	C18	C17	C16	0.3°	0.0°
C19	C18	C17	H7	179.7°	180.0°
C18	C19	C20	H8	1.7°	0.1°
C14	C19	C18	C17	1.0°	0.1°
C19	C14	C13	C15	177.5°	180.0°
C19	C14	C13	N	175.1°	180.0°
C19	C14	C15	C16	0.5°	0.1°
C19	C14	C15	H6	179.5°	179.9°
C14	C19	C20	H8	179.8°	180.0°
C14	C19	C18	H18	179.0°	180.0°
C18	C17	C16	H7	180.0°	180.0°
C18	C17	C16	C15	0.7°	0.0°
C18	C17	C16	H19	179.2°	180.0°
C	C1	C2	H13	120.3°	120.0°
C	C1	C2	H14	120.3°	120.0°
C	C1	C2	N	117.5°	180.0°
C	C1	C2	O	57.8°	0.0°
C	C1	H13	H14	119.1°	120.0°
C1	C	H15	H16	120.0°	120.0°
C1	C	H15	H17	120.0°	120.0°
C1	C	H16	H17	120.0°	120.0°
C14	C13	N	C2	98.7°	90.0°
C14	C13	N	C3	85.1°	90.0°
C13	C14	C15	C16	177.0°	180.0°
C13	C14	C15	H6	3.0°	0.1°
C14	C13	C21	H9	179.9°	180.0°
N	C13	C14	C15	7.3°	0.0°
C13	N	C2	C1	15.7°	5.6°
C13	N	C2	C3	175.9°	180.0°
C13	N	C3	O1	22.4°	5.7°
C13	N	C2	O	159.5°	174.5°
C13	N	C3	C4	160.0°	174.3°
N	C13	C21	H9	5.0°	0.0°
C14	C15	C16	C17	1.2°	0.0°
C14	C15	C16	H6	180.0°	180.0°
C14	C15	C16	H19	178.8°	180.0°
C1	C2	N	O	175.2°	179.9°
C1	C2	N	C3	168.4°	174.4°
C2	C1	H13	H14	119.1°	120.0°
C2	C1	C	H15	180.0°	60.0°
C2	C1	C	H16	60.0°	60.0°
C2	C1	C	H17	60.0°	180.0°
C17	C16	C15	H19	180.0°	180.0°
C17	C16	C15	H6	178.8°	180.0°
C16	C17	C18	H18	179.7°	179.9°
CL	C10	C9	C11	176.4°	180.0°
CL	C10	C9	C8	174.8°	180.0°
CL	C10	C11	C12	174.6°	179.9°
CL	C10	C11	H10	5.4°	0.1°
CL	C10	C9	H12	5.2°	0.0°
C2	N	C3	O1	153.6°	174.3°
C2	N	C3	C4	24.0°	5.7°
N	C2	C1	H13	2.8°	60.0°
N	C2	C1	H14	122.3°	60.0°
N	C3	O1	C4	177.5°	180.0°
C3	N	C2	O	16.4°	5.5°
N	C3	C4	C8	134.1°	153.1°
N	C3	C4	C5	101.1°	86.8°
N	C3	C4	H1	17.5°	33.1°
O1	C3	C4	C8	43.5°	27.0°
O1	C3	C4	C5	81.3°	93.2°
O1	C3	C4	H1	160.0°	146.9°
O	C2	C1	H13	178.0°	120.1°
O	C2	C1	H14	62.5°	120.0°
C15	C16	C17	H7	179.2°	180.0°
C3	C4	C8	C9	58.9°	42.2°
C3	C4	C8	C5	122.4°	120.0°
C3	C4	C8	H1	116.5°	119.9°
C3	C4	C8	C7	120.4°	137.8°
C3	C4	C5	H1	118.7°	120.0°
C3	C4	C5	C6	145.7°	168.2°
C3	C4	C5	H2	25.6°	48.5°
C3	C4	C5	H3	94.1°	72.0°
C10	C9	C8	H12	180.0°	180.0°
C9	C10	C11	C12	1.8°	0.2°
C10	C9	C8	C4	179.5°	179.8°
C10	C9	C8	C7	0.3°	0.1°
C9	C10	C11	H10	178.2°	179.9°
C11	C10	C9	C8	1.7°	0.1°
C10	C11	C12	H10	180.0°	179.9°
C10	C11	C12	C7	0.5°	0.1°
C10	C11	C12	H11	179.5°	179.9°
C11	C10	C9	H12	178.3°	180.0°
C9	C8	C4	C7	179.3°	179.9°
C9	C8	C4	C5	178.7°	162.3°
C9	C8	C7	C12	1.0°	0.2°
C9	C8	C7	O2	179.3°	179.8°
C9	C8	C4	H1	57.6°	77.7°
C11	C12	C7	C8	0.9°	0.1°
C11	C12	C7	H11	180.0°	180.0°
C11	C12	C7	O2	179.4°	179.9°
C8	C4	C5	H1	121.3°	120.0°
C4	C8	C7	C12	178.3°	179.7°
C4	C8	C7	O2	1.4°	0.3°
C8	C4	C5	C6	25.7°	48.2°
C8	C4	C5	H2	94.4°	71.4°
C8	C4	C5	H3	145.9°	168.0°
C4	C8	C9	H12	0.5°	0.2°
C7	C8	C4	C5	2.0°	17.8°
C8	C7	C12	O2	179.7°	180.0°
C8	C7	O2	C6	29.2°	17.0°
C7	C8	C4	H1	123.1°	102.2°
C8	C7	C12	H11	179.1°	179.9°
C7	C8	C9	H12	179.7°	179.8°
C4	C5	C6	H2	120.1°	119.7°
C4	C5	C6	H3	120.2°	119.7°
C4	C5	C6	O2	55.8°	64.7°
C4	C5	H2	H3	119.5°	120.5°
C4	C5	C6	H4	176.1°	175.5°
C4	C5	C6	H5	64.5°	55.1°
C12	C7	O2	C6	151.1°	163.1°
C7	C12	C11	H10	179.5°	180.0°
C7	O2	C6	C5	58.5°	49.1°
C7	O2	C6	H4	178.7°	168.8°
C7	O2	C6	H5	61.8°	70.7°
O2	C7	C12	H11	0.6°	0.2°
C5	C6	O2	H4	120.3°	119.7°
C5	C6	O2	H5	120.3°	119.8°
C6	C5	C4	H1	95.5°	71.8°
C6	C5	H2	H3	119.5°	120.6°
C5	C6	H4	H5	119.1°	120.4°
O2	C6	C5	H2	64.4°	54.9°
O2	C6	C5	H3	176.0°	175.5°
O2	C6	H4	H5	119.1°	120.6°
H1	C4	C5	H2	144.3°	168.5°
H1	C4	C5	H3	24.6°	48.0°
H2	C5	C6	H4	56.0°	64.9°
H2	C5	C6	H5	175.3°	174.7°
H3	C5	C6	H4	63.7°	55.7°
H3	C5	C6	H5	55.7°	64.7°
H6	C15	C16	H19	1.2°	0.0°
H7	C17	C18	H18	0.3°	0.1°
H7	C17	C16	H19	0.8°	0.0°
H10	C11	C12	H11	0.5°	0.0°
H13	C1	C	H15	59.7°	180.0°
H13	C1	C	H16	60.3°	60.0°
H13	C1	C	H17	179.7°	60.0°
H14	C1	C	H15	59.7°	60.0°
H14	C1	C	H16	179.7°	180.0°
H14	C1	C	H17	60.3°	60.0°
H15	C	H16	H17	120.0°	120.0°

Release date:	2023-11-08
Definition date:	2023-08-18
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	7GH2