Q1U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C5	doub	1.31Å	1.33Å	Aromatic
N	C6	sing	1.33Å	1.34Å	Aromatic
C5	C4	sing	1.40Å	1.41Å	Aromatic
C6	C7	doub	1.37Å	1.39Å	Aromatic
C4	C3	doub	1.40Å	1.41Å	Aromatic
C4	C16	sing	1.42Å	1.42Å	Aromatic
C3	C2	sing	1.36Å	1.36Å	Aromatic
C7	C16	sing	1.41Å	1.43Å	Aromatic
C7	N1	sing	1.40Å	1.40Å
C16	C17	doub	1.40Å	1.41Å	Aromatic
C2	C1	doub	1.40Å	1.39Å	Aromatic
O1	C8	doub	1.21Å	1.23Å
CL	C14	sing	1.74Å	1.74Å
N1	C8	sing	1.35Å	1.34Å
C8	C9	sing	1.51Å	1.52Å
C17	C1	sing	1.38Å	1.37Å	Aromatic
C1	O	sing	1.36Å	1.37Å
C15	C14	doub	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.51Å	1.51Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
O	C	sing	1.43Å	1.43Å
C13	C12	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.08Å	1.08Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	N	C6	117.5°	122.9°
N	C5	C4	124.1°	120.1°
N	C5	H2	117.9°	119.9°
N	C6	C7	125.2°	121.8°
N	C6	H3	117.4°	119.1°
C5	C4	C3	123.3°	121.9°
C5	C4	C16	117.7°	118.6°
C4	C5	H2	118.0°	120.0°
C6	C7	C16	117.3°	118.5°
C6	C7	N1	125.2°	120.7°
C7	C6	H3	117.4°	119.2°
C3	C4	C16	118.9°	119.5°
C4	C3	C2	120.8°	119.7°
C4	C3	H11	119.6°	120.1°
C4	C16	C7	118.2°	118.2°
C4	C16	C17	118.7°	119.6°
C3	C2	C1	120.3°	121.1°
C2	C3	H11	119.6°	120.1°
C3	C2	H12	119.9°	119.5°
C16	C7	N1	115.9°	120.7°
C7	C16	C17	123.0°	122.2°
C7	N1	C8	129.3°	120.0°
C7	N1	H1	115.3°	120.0°
C16	C17	C1	120.3°	119.4°
C16	C17	H6	119.8°	120.3°
C2	C1	C17	121.0°	120.7°
C2	C1	O	114.7°	119.7°
C1	C2	H12	119.8°	119.4°
O1	C8	N1	123.1°	120.0°
O1	C8	C9	121.8°	120.0°
CL	C14	C15	118.8°	120.0°
CL	C14	C13	119.4°	120.0°
N1	C8	C9	114.8°	120.0°
C8	N1	H1	115.4°	120.0°
C8	C9	C10	110.0°	109.5°
C8	C9	H9	109.3°	109.5°
C8	C9	H10	109.4°	109.5°
C17	C1	O	124.3°	119.6°
C1	C17	H6	119.9°	120.3°
C1	O	C	118.3°	117.0°
C14	C15	C10	119.7°	120.0°
C15	C14	C13	121.7°	120.0°
C14	C15	H5	120.1°	120.0°
C15	C10	C9	119.9°	120.0°
C15	C10	C11	118.9°	120.0°
C10	C15	H5	120.1°	120.0°
C14	C13	C12	118.6°	120.0°
C14	C13	H4	120.7°	120.0°
C9	C10	C11	120.9°	120.0°
C10	C9	H9	109.4°	109.5°
C10	C9	H10	109.3°	109.5°
C10	C11	C12	120.7°	120.0°
C10	C11	H8	119.6°	120.0°
O	C	H13	109.5°	109.5°
O	C	H14	109.4°	109.5°
O	C	H15	109.4°	109.5°
C13	C12	C11	120.2°	120.0°
C12	C13	H4	120.7°	120.0°
C13	C12	H7	119.9°	120.0°
C11	C12	H7	119.9°	120.0°
C12	C11	H8	119.6°	120.0°
H9	C9	H10	109.4°	109.5°
H13	C	H14	109.5°	109.5°
H13	C	H15	109.5°	109.4°
H14	C	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C5	C4	H2	180.0°	180.0°
C5	N	C6	C7	0.8°	0.2°
N	C5	C4	C3	175.1°	180.0°
N	C5	C4	C16	1.8°	0.3°
C5	N	C6	H3	179.2°	180.0°
C6	N	C5	C4	0.6°	0.0°
N	C6	C7	H3	180.0°	179.7°
N	C6	C7	C16	1.0°	0.2°
N	C6	C7	N1	166.3°	179.8°
C6	N	C5	H2	179.4°	180.0°
C5	C4	C3	C16	176.9°	179.7°
C5	C4	C3	C2	177.5°	179.8°
C5	C4	C16	C7	1.5°	0.3°
C5	C4	C16	C17	177.1°	179.8°
C5	C4	C3	H11	2.5°	0.3°
C6	C7	C16	C4	0.3°	0.0°
C6	C7	C16	N1	166.7°	180.0°
C6	C7	C16	C17	175.7°	180.0°
C6	C7	N1	C8	28.3°	24.8°
C6	C7	N1	H1	151.7°	154.8°
C4	C3	C2	H11	180.0°	179.9°
C3	C4	C16	C7	175.5°	180.0°
C3	C4	C16	C17	0.1°	0.0°
C4	C3	C2	C1	0.7°	0.1°
C3	C4	C5	H2	4.9°	0.1°
C4	C3	C2	H12	179.3°	180.0°
C16	C4	C3	C2	0.7°	0.1°
C4	C16	C7	C17	175.4°	180.0°
C4	C16	C7	N1	166.4°	180.0°
C4	C16	C17	C1	0.4°	0.1°
C16	C4	C5	H2	178.2°	179.8°
C4	C16	C17	H6	179.6°	179.9°
C16	C4	C3	H11	179.3°	180.0°
C3	C2	C1	H12	180.0°	179.9°
C3	C2	C1	C17	0.2°	0.1°
C3	C2	C1	O	179.3°	180.0°
C16	C7	N1	C8	137.2°	155.2°
C7	C16	C17	C1	175.8°	180.0°
C16	C7	N1	H1	42.8°	25.2°
C16	C7	C6	H3	179.1°	179.9°
C7	C16	C17	H6	4.2°	0.1°
N1	C7	C16	C17	9.0°	0.0°
C7	N1	C8	O1	20.8°	5.7°
C7	N1	C8	H1	180.0°	179.7°
C7	N1	C8	C9	165.8°	174.3°
N1	C7	C6	H3	13.7°	0.1°
C16	C17	C1	C2	0.4°	0.1°
C16	C17	C1	H6	180.0°	179.9°
C16	C17	C1	O	178.6°	180.0°
C2	C1	C17	O	179.0°	179.9°
C2	C1	O	C	179.1°	0.0°
C2	C1	C17	H6	179.6°	180.0°
C1	C2	C3	H11	179.3°	180.0°
O1	C8	N1	C9	173.4°	180.0°
O1	C8	C9	C10	2.4°	0.0°
O1	C8	N1	H1	159.1°	174.7°
O1	C8	C9	H9	117.7°	120.0°
O1	C8	C9	H10	122.5°	120.0°
CL	C14	C15	C13	178.8°	180.0°
CL	C14	C15	C10	177.6°	180.0°
CL	C14	C13	C12	179.5°	180.0°
CL	C14	C13	H4	0.6°	0.0°
CL	C14	C15	H5	2.4°	0.1°
N1	C8	C9	C10	175.9°	180.0°
N1	C8	C9	H9	55.8°	60.0°
N1	C8	C9	H10	64.1°	59.9°
C8	C9	C10	C15	77.6°	89.7°
C8	C9	C10	H9	120.1°	120.0°
C8	C9	C10	H10	120.1°	120.0°
C8	C9	C10	C11	95.6°	90.0°
C9	C8	N1	H1	14.2°	5.3°
C8	C9	H9	H10	119.8°	120.0°
C17	C1	O	C	0.1°	180.0°
C17	C1	C2	H12	179.8°	180.0°
O	C1	C17	H6	1.4°	0.1°
O	C1	C2	H12	0.8°	0.1°
C1	O	C	H13	180.0°	60.0°
C1	O	C	H14	60.0°	60.0°
C1	O	C	H15	60.0°	180.0°
C14	C15	C10	H5	180.0°	179.9°
C14	C15	C10	C9	170.7°	179.7°
C14	C15	C10	C11	2.7°	0.0°
C15	C14	C13	C12	0.7°	0.0°
C15	C14	C13	H4	179.3°	180.0°
C10	C15	C14	C13	1.2°	0.0°
C15	C10	C9	C11	173.2°	179.7°
C15	C10	C11	C12	2.3°	0.0°
C15	C10	C11	H8	177.7°	180.0°
C15	C10	C9	H9	162.3°	150.3°
C15	C10	C9	H10	42.5°	30.3°
C14	C13	C12	H4	180.0°	180.0°
C14	C13	C12	C11	1.1°	0.0°
C13	C14	C15	H5	178.8°	179.9°
C14	C13	C12	H7	178.9°	180.0°
C9	C10	C11	C12	171.0°	179.7°
C9	C10	C15	H5	9.3°	0.3°
C9	C10	C11	H8	9.0°	0.3°
C10	C9	H9	H10	119.7°	120.0°
C10	C11	C12	C13	0.4°	0.0°
C10	C11	C12	H8	180.0°	180.0°
C11	C10	C15	H5	177.3°	179.9°
C10	C11	C12	H7	179.6°	180.0°
C11	C10	C9	H9	24.5°	30.0°
C11	C10	C9	H10	144.3°	150.0°
O	C	H13	H14	120.0°	120.0°
O	C	H13	H15	120.0°	120.0°
O	C	H14	H15	120.0°	120.0°
C13	C12	C11	H7	180.0°	180.0°
C13	C12	C11	H8	179.6°	180.0°
C11	C12	C13	H4	178.9°	180.0°
H4	C13	C12	H7	1.1°	0.0°
H7	C12	C11	H8	0.4°	0.0°
H11	C3	C2	H12	0.7°	0.1°
H13	C	H14	H15	120.0°	119.9°

Release date:	2023-11-08
Definition date:	2023-08-18
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GH4