Q3V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	O1	sing	1.43Å	0.00Å
C11	C10	sing	1.53Å	0.00Å
O4	C14	sing	1.43Å	0.00Å
C10	O	sing	1.44Å	0.00Å
C10	C12	sing	1.54Å	0.00Å
O	C9	sing	1.44Å	0.00Å
C7	N4	doub	1.30Å	0.00Å	Aromatic
C7	N3	sing	1.36Å	0.00Å	Aromatic
N4	C8	sing	1.35Å	0.00Å	Aromatic
C14	C1	sing	1.51Å	0.00Å
C12	C13	sing	1.55Å	0.00Å
C12	O2	sing	1.43Å	0.00Å
N3	C9	sing	1.46Å	0.00Å
N3	C6	sing	1.37Å	0.00Å	Aromatic
C9	C13	sing	1.55Å	0.00Å
C1	C	sing	1.51Å	0.00Å
C1	C2	doub	1.31Å	0.00Å
C8	C6	doub	1.41Å	0.00Å	Aromatic
C8	C4	sing	1.41Å	0.00Å	Aromatic
C13	O3	sing	1.43Å	0.00Å
C2	C3	sing	1.51Å	0.00Å
C6	N2	sing	1.33Å	0.00Å	Aromatic
N	C4	sing	1.38Å	0.00Å
N	C3	sing	1.46Å	0.00Å
C4	N1	doub	1.33Å	0.00Å	Aromatic
N2	C5	doub	1.32Å	0.00Å	Aromatic
N1	C5	sing	1.32Å	0.00Å	Aromatic
C7	H1	sing	1.08Å	0.00Å
C9	H2	sing	1.09Å	0.00Å
O1	H3	sing	0.97Å	0.00Å
C5	H4	sing	1.08Å	0.00Å
O4	H5	sing	0.97Å	0.00Å
C3	H6	sing	1.09Å	0.00Å
C3	H7	sing	1.09Å	0.00Å
O3	H8	sing	0.97Å	0.00Å
C2	H9	sing	1.08Å	0.00Å
C10	H10	sing	1.09Å	0.00Å
C11	H11	sing	1.09Å	0.00Å
C11	H12	sing	1.09Å	0.00Å
C12	H13	sing	1.09Å	0.00Å
C13	H14	sing	1.09Å	0.00Å
C14	H15	sing	1.09Å	0.00Å
C14	H16	sing	1.09Å	0.00Å
C	H17	sing	1.09Å	0.00Å
C	H18	sing	1.09Å	0.00Å
C	H19	sing	1.09Å	0.00Å
N	H20	sing	0.97Å	0.00Å
O2	H21	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C11	C10	90.0°	109.5°
C11	O1	H3	90.0°	114.1°
O1	C11	H11	90.0°	109.5°
O1	C11	H12	90.0°	109.5°
C11	C10	O	90.0°	109.9°
C11	C10	C12	90.0°	109.9°
C11	C10	H10	90.0°	110.0°
C10	C11	H11	90.0°	109.4°
C10	C11	H12	90.0°	109.5°
O4	C14	C1	90.0°	109.5°
C14	O4	H5	90.0°	114.0°
O4	C14	H15	90.0°	109.5°
O4	C14	H16	90.0°	109.4°
O	C10	C12	90.0°	107.3°
C10	O	C9	90.0°	107.0°
O	C10	H10	90.0°	109.8°
C10	C12	C13	90.0°	104.2°
C10	C12	O2	90.0°	110.5°
C12	C10	H10	90.0°	109.9°
C10	C12	H13	90.0°	110.5°
O	C9	N3	90.0°	110.8°
O	C9	C13	90.0°	103.4°
O	C9	H2	90.0°	110.7°
N4	C7	N3	90.0°	110.0°
C7	N4	C8	90.0°	109.4°
N4	C7	H1	90.0°	125.0°
C7	N3	C9	90.0°	126.3°
C7	N3	C6	90.0°	107.4°
N3	C7	H1	90.0°	125.0°
N4	C8	C6	90.0°	107.2°
N4	C8	C4	90.0°	134.7°
C14	C1	C	90.0°	120.0°
C14	C1	C2	90.0°	120.0°
C1	C14	H15	90.0°	109.5°
C1	C14	H16	90.0°	109.5°
C13	C12	O2	90.0°	110.5°
C12	C13	C9	90.0°	102.1°
C12	C13	O3	90.0°	110.9°
C13	C12	H13	90.0°	110.5°
C12	C13	H14	90.0°	110.9°
O2	C12	H13	90.0°	110.6°
C12	O2	H21	90.0°	114.0°
C9	N3	C6	90.0°	126.3°
N3	C9	C13	90.0°	110.6°
N3	C9	H2	90.0°	110.6°
N3	C6	C8	90.0°	106.0°
N3	C6	N2	90.0°	134.9°
C9	C13	O3	90.0°	110.9°
C13	C9	H2	90.0°	110.6°
C9	C13	H14	90.0°	110.9°
C	C1	C2	90.0°	120.0°
C1	C	H17	90.0°	109.5°
C1	C	H18	90.0°	109.4°
C1	C	H19	90.0°	109.4°
C1	C2	C3	90.0°	120.0°
C1	C2	H9	90.0°	120.0°
C6	C8	C4	90.0°	118.2°
C8	C6	N2	90.0°	119.1°
C8	C4	N	90.0°	120.8°
C8	C4	N1	90.0°	118.5°
C13	O3	H8	90.0°	113.9°
O3	C13	H14	90.0°	110.8°
C2	C3	N	90.0°	109.5°
C2	C3	H6	90.0°	109.5°
C2	C3	H7	90.0°	109.5°
C3	C2	H9	90.0°	120.0°
C6	N2	C5	90.0°	120.6°
C4	N	C3	90.0°	120.0°
N	C4	N1	90.0°	120.8°
C4	N	H20	90.0°	120.0°
N	C3	H6	90.0°	109.5°
N	C3	H7	90.0°	109.5°
C3	N	H20	90.0°	120.0°
C4	N1	C5	90.0°	121.2°
N2	C5	N1	90.0°	122.4°
N2	C5	H4	90.0°	118.8°
N1	C5	H4	90.0°	118.8°
H6	C3	H7	90.0°	109.5°
H11	C11	H12	90.0°	109.4°
H15	C14	H16	90.0°	109.5°
H17	C	H18	90.0°	109.5°
H17	C	H19	90.0°	109.5°
H18	C	H19	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C11	C10	H11	90.0°	120.0°
O1	C11	C10	H12	90.0°	120.1°
O1	C11	C10	O	90.0°	66.4°
O1	C11	C10	C12	90.0°	175.7°
O1	C11	C10	H10	90.0°	54.6°
O1	C11	H11	H12	90.0°	120.0°
C11	C10	O	C12	90.0°	119.5°
C11	C10	O	H10	90.0°	121.2°
C11	C10	C12	H10	90.0°	121.2°
C11	C10	O	C9	90.0°	146.0°
C11	C10	C12	C13	90.0°	121.5°
C11	C10	C12	O2	90.0°	119.9°
C10	C11	O1	H3	90.0°	180.0°
C10	C11	H11	H12	90.0°	120.0°
C11	C10	C12	H13	90.0°	2.8°
O4	C14	C1	H15	90.0°	120.0°
O4	C14	C1	H16	90.0°	119.9°
O4	C14	C1	C	90.0°	180.0°
O4	C14	C1	C2	90.0°	0.0°
O4	C14	H15	H16	90.0°	119.9°
O	C10	C12	H10	90.0°	119.4°
O	C10	C12	C13	90.0°	2.0°
O	C10	C12	O2	90.0°	120.7°
C10	O	C9	N3	90.0°	158.6°
C10	O	C9	C13	90.0°	40.1°
C10	O	C9	H2	90.0°	78.4°
O	C10	C11	H11	90.0°	53.6°
O	C10	C11	H12	90.0°	173.5°
O	C10	C12	H13	90.0°	116.7°
C12	C10	O	C9	90.0°	26.5°
C10	C12	C13	O2	90.0°	118.7°
C10	C12	C13	H13	90.0°	118.6°
C10	C12	O2	H13	90.0°	122.6°
C10	C12	C13	C9	90.0°	20.9°
C10	C12	C13	O3	90.0°	139.1°
C12	C10	C11	H11	90.0°	64.3°
C12	C10	C11	H12	90.0°	55.6°
C10	C12	C13	H14	90.0°	97.3°
C10	C12	O2	H21	90.0°	61.5°
O	C9	N3	C7	90.0°	19.1°
O	C9	C13	C12	90.0°	37.1°
O	C9	N3	C13	90.0°	114.1°
O	C9	N3	H2	90.0°	123.1°
O	C9	N3	C6	90.0°	160.9°
O	C9	C13	H2	90.0°	118.5°
O	C9	C13	O3	90.0°	155.2°
C9	O	C10	H10	90.0°	92.8°
O	C9	C13	H14	90.0°	81.2°
N4	C7	N3	H1	90.0°	179.9°
N4	C7	N3	C9	90.0°	179.9°
N4	C7	N3	C6	90.0°	0.0°
C7	N4	C8	C6	90.0°	0.0°
C7	N4	C8	C4	90.0°	179.9°
N3	C7	N4	C8	90.0°	0.0°
C7	N3	C9	C6	90.0°	180.0°
C7	N3	C9	C13	90.0°	95.0°
C7	N3	C6	C8	90.0°	0.0°
C7	N3	C6	N2	90.0°	180.0°
C7	N3	C9	H2	90.0°	142.1°
N4	C8	C6	N3	90.0°	0.0°
N4	C8	C6	C4	90.0°	180.0°
N4	C8	C6	N2	90.0°	180.0°
N4	C8	C4	N	90.0°	0.0°
N4	C8	C4	N1	90.0°	180.0°
C8	N4	C7	H1	90.0°	179.9°
C14	C1	C	C2	90.0°	179.9°
C14	C1	C2	C3	90.0°	174.1°
C1	C14	O4	H5	90.0°	180.0°
C14	C1	C2	H9	90.0°	6.0°
C1	C14	H15	H16	90.0°	120.0°
C14	C1	C	H17	90.0°	94.9°
C14	C1	C	H18	90.0°	25.1°
C14	C1	C	H19	90.0°	145.0°
C13	C12	O2	H13	90.0°	122.7°
C12	C13	C9	N3	90.0°	155.7°
C12	C13	C9	O3	90.0°	118.2°
C12	C13	C9	H14	90.0°	118.2°
C12	C13	O3	H14	90.0°	123.6°
C12	C13	C9	H2	90.0°	81.5°
C12	C13	O3	H8	90.0°	67.2°
C13	C12	C10	H10	90.0°	117.3°
C13	C12	O2	H21	90.0°	176.2°
O2	C12	C13	C9	90.0°	97.7°
O2	C12	C13	O3	90.0°	20.4°
O2	C12	C10	H10	90.0°	1.3°
O2	C12	C13	H14	90.0°	144.0°
N3	C9	C13	H2	90.0°	122.8°
C9	N3	C6	C8	90.0°	180.0°
N3	C9	C13	O3	90.0°	86.1°
C9	N3	C6	N2	90.0°	0.1°
C9	N3	C7	H1	90.0°	0.0°
N3	C9	C13	H14	90.0°	37.5°
C6	N3	C9	C13	90.0°	85.0°
N3	C6	C8	N2	90.0°	180.0°
N3	C6	C8	C4	90.0°	180.0°
N3	C6	N2	C5	90.0°	180.0°
C6	N3	C7	H1	90.0°	179.9°
C6	N3	C9	H2	90.0°	37.8°
C9	C13	O3	H14	90.0°	123.7°
C9	C13	O3	H8	90.0°	180.0°
C9	C13	C12	H13	90.0°	139.6°
C	C1	C2	C3	90.0°	5.9°
C	C1	C2	H9	90.0°	174.1°
C	C1	C14	H15	90.0°	60.0°
C	C1	C14	H16	90.0°	60.0°
C1	C	H17	H18	90.0°	120.0°
C1	C	H17	H19	90.0°	120.0°
C1	C	H18	H19	90.0°	119.9°
C1	C2	C3	H9	90.0°	180.0°
C1	C2	C3	N	90.0°	125.4°
C1	C2	C3	H6	90.0°	5.4°
C1	C2	C3	H7	90.0°	114.6°
C2	C1	C14	H15	90.0°	120.0°
C2	C1	C14	H16	90.0°	119.9°
C2	C1	C	H17	90.0°	85.0°
C2	C1	C	H18	90.0°	155.0°
C2	C1	C	H19	90.0°	35.0°
C6	C8	C4	N	90.0°	180.0°
C6	C8	C4	N1	90.0°	0.0°
C8	C6	N2	C5	90.0°	0.0°
C4	C8	C6	N2	90.0°	0.0°
C8	C4	N	N1	90.0°	180.0°
C8	C4	N	C3	90.0°	179.9°
C8	C4	N1	C5	90.0°	0.0°
C8	C4	N	H20	90.0°	0.0°
O3	C13	C9	H2	90.0°	36.7°
O3	C13	C12	H13	90.0°	102.3°
C2	C3	N	C4	90.0°	180.0°
C2	C3	N	H6	90.0°	120.0°
C2	C3	N	H7	90.0°	120.0°
C2	C3	H6	H7	90.0°	120.0°
C2	C3	N	H20	90.0°	0.1°
C6	N2	C5	N1	90.0°	0.0°
C6	N2	C5	H4	90.0°	180.0°
C4	N	C3	H20	90.0°	180.0°
N	C4	N1	C5	90.0°	180.0°
C4	N	C3	H6	90.0°	60.0°
C4	N	C3	H7	90.0°	60.0°
C3	N	C4	N1	90.0°	0.0°
N	C3	H6	H7	90.0°	120.0°
N	C3	C2	H9	90.0°	54.6°
C4	N1	C5	N2	90.0°	0.0°
C4	N1	C5	H4	90.0°	180.0°
N1	C4	N	H20	90.0°	180.0°
N2	C5	N1	H4	90.0°	180.0°
H2	C9	C13	H14	90.0°	160.3°
H3	O1	C11	H11	90.0°	60.0°
H3	O1	C11	H12	90.0°	59.9°
H5	O4	C14	H15	90.0°	59.9°
H5	O4	C14	H16	90.0°	60.0°
H6	C3	C2	H9	90.0°	174.7°
H6	C3	N	H20	90.0°	120.0°
H7	C3	C2	H9	90.0°	65.4°
H7	C3	N	H20	90.0°	120.0°
H8	O3	C13	H14	90.0°	56.4°
H10	C10	C11	H11	90.0°	174.6°
H10	C10	C11	H12	90.0°	65.5°
H10	C10	C12	H13	90.0°	124.0°
H13	C12	C13	H14	90.0°	21.3°
H13	C12	O2	H21	90.0°	61.1°
H17	C	H18	H19	90.0°	120.1°

Release date:	2023-05-17
Definition date:	2022-06-01
Last modified:	2023-05-12
Release status:	REL
Processing site:	RCSB