QEX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C13	doub	1.36Å	1.36Å	Aromatic
C12	C11	sing	1.40Å	1.42Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C10	C11	doub	1.40Å	1.42Å	Aromatic
C10	N1	sing	1.31Å	1.33Å	Aromatic
C11	C16	sing	1.42Å	1.43Å	Aromatic
N1	C9	doub	1.33Å	1.34Å	Aromatic
C14	C15	doub	1.36Å	1.37Å	Aromatic
C16	C15	sing	1.40Å	1.42Å	Aromatic
C16	C8	doub	1.41Å	1.43Å	Aromatic
C9	C8	sing	1.38Å	1.40Å	Aromatic
C8	N	sing	1.40Å	1.42Å
N	C7	sing	1.35Å	1.35Å
C7	C6	sing	1.51Å	1.52Å
C7	O	doub	1.21Å	1.23Å
C6	C5	sing	1.51Å	1.51Å
C5	C17	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C17	C1	sing	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.39Å	Aromatic
C1	C	sing	1.51Å	1.51Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
C2	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
N	H13	sing	0.97Å	1.00Å
C14	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C9	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	C11	120.7°	119.6°
C12	C13	C14	120.6°	121.0°
C12	C13	H5	119.7°	119.5°
C13	C12	H15	119.7°	120.2°
C12	C11	C10	123.2°	122.0°
C12	C11	C16	119.0°	119.3°
C11	C12	H15	119.7°	120.2°
C13	C14	C15	120.7°	121.0°
C14	C13	H5	119.7°	119.5°
C13	C14	H14	119.7°	119.5°
C11	C10	N1	124.3°	120.2°
C10	C11	C16	117.7°	118.7°
C11	C10	H4	117.9°	119.9°
C10	N1	C9	117.5°	122.9°
N1	C10	H4	117.9°	119.9°
C11	C16	C15	118.1°	119.6°
C11	C16	C8	118.0°	118.2°
N1	C9	C8	125.2°	121.5°
N1	C9	H16	117.4°	119.2°
C14	C15	C16	120.9°	119.5°
C14	C15	H6	119.6°	120.3°
C15	C14	H14	119.6°	119.5°
C15	C16	C8	123.9°	122.2°
C16	C15	H6	119.5°	120.2°
C16	C8	C9	117.3°	118.5°
C16	C8	N	118.5°	120.8°
C9	C8	N	124.0°	120.8°
C8	C9	H16	117.4°	119.2°
C8	N	C7	128.0°	120.0°
C8	N	H13	116.0°	120.0°
N	C7	C6	114.7°	120.0°
N	C7	O	123.5°	120.0°
C7	N	H13	116.0°	120.0°
C6	C7	O	121.8°	120.0°
C7	C6	C5	113.6°	109.5°
C7	C6	H2	108.4°	109.4°
C7	C6	H3	108.4°	109.5°
C6	C5	C17	120.2°	120.0°
C6	C5	C4	121.1°	120.0°
C5	C6	H2	108.4°	109.5°
C5	C6	H3	108.4°	109.5°
C17	C5	C4	118.6°	120.0°
C5	C17	C1	121.8°	120.0°
C5	C17	H7	119.1°	120.0°
C5	C4	C3	120.6°	120.0°
C5	C4	H1	119.7°	120.0°
C17	C1	C	120.7°	119.9°
C17	C1	C2	118.3°	120.0°
C1	C17	H7	119.1°	120.0°
C4	C3	C2	119.9°	120.0°
C3	C4	H1	119.7°	120.0°
C4	C3	H8	120.1°	120.0°
C	C1	C2	121.0°	120.0°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.4°
C1	C	H12	109.5°	109.5°
C1	C2	C3	120.8°	120.0°
C1	C2	H9	119.6°	120.0°
C2	C3	H8	120.1°	120.0°
C3	C2	H9	119.6°	120.0°
H2	C6	H3	109.5°	109.5°
H10	C	H11	109.5°	109.4°
H10	C	H12	109.4°	109.5°
H11	C	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	C11	H15	180.0°	179.9°
C12	C13	C14	H5	180.0°	180.0°
C13	C12	C11	C10	179.3°	180.0°
C13	C12	C11	C16	0.4°	0.1°
C12	C13	C14	C15	0.2°	0.0°
C12	C13	C14	H14	179.8°	180.0°
C11	C12	C13	C14	0.0°	0.1°
C12	C11	C10	C16	179.7°	179.9°
C12	C11	C10	N1	180.0°	179.9°
C12	C11	C16	C15	0.6°	0.0°
C12	C11	C16	C8	179.2°	179.9°
C12	C11	C10	H4	0.0°	0.1°
C11	C12	C13	H5	180.0°	179.9°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C13	C14	C15	H6	180.0°	180.0°
C14	C13	C12	H15	180.0°	180.0°
C11	C10	N1	H4	180.0°	180.0°
C11	C10	N1	C9	0.0°	0.0°
C10	C11	C16	C15	179.1°	179.9°
C10	C11	C16	C8	1.1°	0.0°
C10	C11	C12	H15	0.7°	0.1°
N1	C10	C11	C16	0.3°	0.0°
C10	N1	C9	C8	0.6°	0.1°
C10	N1	C9	H16	179.4°	180.0°
C11	C16	C15	C14	0.4°	0.1°
C11	C16	C15	C8	179.8°	179.9°
C11	C16	C8	C9	1.5°	0.0°
C11	C16	C8	N	174.3°	180.0°
C16	C11	C10	H4	179.7°	180.0°
C11	C16	C15	H6	179.6°	180.0°
C16	C11	C12	H15	179.6°	180.0°
N1	C9	C8	C16	1.3°	0.1°
N1	C9	C8	H16	180.0°	179.9°
N1	C9	C8	N	174.3°	180.0°
C9	N1	C10	H4	180.0°	180.0°
C14	C15	C16	H6	180.0°	179.9°
C14	C15	C16	C8	179.4°	180.0°
C15	C14	C13	H5	179.8°	180.0°
C15	C16	C8	C9	178.7°	180.0°
C15	C16	C8	N	5.5°	0.1°
C16	C15	C14	H14	180.0°	180.0°
C16	C8	C9	N	175.6°	180.0°
C16	C8	N	C7	98.9°	145.4°
C8	C16	C15	H6	0.6°	0.1°
C16	C8	N	H13	81.1°	34.6°
C16	C8	C9	H16	178.6°	180.0°
C9	C8	N	C7	76.6°	34.6°
C9	C8	N	H13	103.4°	145.4°
C8	N	C7	H13	180.0°	180.0°
C8	N	C7	C6	176.7°	175.5°
C8	N	C7	O	2.9°	4.4°
N	C8	C9	H16	5.8°	0.0°
N	C7	C6	O	179.6°	179.9°
N	C7	C6	C5	170.0°	180.0°
N	C7	C6	H2	69.4°	60.0°
N	C7	C6	H3	49.3°	60.0°
C7	C6	C5	H2	120.6°	119.9°
C7	C6	C5	H3	120.6°	120.0°
C7	C6	C5	C17	71.0°	90.0°
C7	C6	C5	C4	106.0°	90.0°
C7	C6	H2	H3	118.1°	120.0°
C6	C7	N	H13	3.3°	4.5°
O	C7	C6	C5	10.4°	0.1°
O	C7	C6	H2	110.2°	120.0°
O	C7	C6	H3	131.1°	119.9°
O	C7	N	H13	177.1°	175.6°
C6	C5	C17	C4	177.1°	180.0°
C6	C5	C17	C1	175.1°	180.0°
C6	C5	C4	C3	175.2°	179.9°
C6	C5	C4	H1	4.8°	0.3°
C5	C6	H2	H3	118.1°	120.0°
C6	C5	C17	H7	4.8°	0.0°
C5	C17	C1	H7	180.0°	180.0°
C17	C5	C4	C3	1.8°	0.1°
C5	C17	C1	C	178.3°	180.0°
C5	C17	C1	C2	0.2°	0.2°
C17	C5	C4	H1	178.2°	179.7°
C17	C5	C6	H2	168.4°	150.0°
C17	C5	C6	H3	49.6°	30.0°
C4	C5	C17	C1	1.9°	0.0°
C5	C4	C3	H1	180.0°	179.6°
C5	C4	C3	C2	0.0°	0.4°
C4	C5	C6	H2	14.6°	30.0°
C4	C5	C6	H3	133.3°	150.0°
C4	C5	C17	H7	178.1°	180.0°
C5	C4	C3	H8	179.9°	179.6°
C17	C1	C	C2	178.0°	179.8°
C17	C1	C2	C3	1.6°	0.5°
C17	C1	C2	H9	178.4°	179.9°
C17	C1	C	H10	91.0°	90.0°
C17	C1	C	H11	149.0°	150.0°
C17	C1	C	H12	29.0°	30.0°
C4	C3	C2	C1	1.7°	0.6°
C4	C3	C2	H8	180.0°	180.0°
C4	C3	C2	H9	178.3°	180.0°
C	C1	C2	C3	176.4°	179.7°
C	C1	C17	H7	1.7°	0.0°
C	C1	C2	H9	3.6°	0.3°
C1	C	H10	H11	120.0°	119.9°
C1	C	H10	H12	120.0°	120.1°
C1	C	H11	H12	120.0°	120.0°
C1	C2	C3	H9	180.0°	179.4°
C2	C1	C17	H7	179.8°	179.7°
C1	C2	C3	H8	178.3°	179.4°
C2	C1	C	H10	91.0°	90.2°
C2	C1	C	H11	29.0°	29.7°
C2	C1	C	H12	149.0°	149.7°
C2	C3	C4	H1	180.0°	180.0°
H1	C4	C3	H8	0.1°	0.0°
H5	C13	C14	H14	0.2°	0.0°
H5	C13	C12	H15	0.0°	0.0°
H6	C15	C14	H14	0.0°	0.0°
H8	C3	C2	H9	1.7°	0.0°
H10	C	H11	H12	120.0°	120.0°

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