NLL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.47Å	1.46Å
C1	C2	sing	1.51Å	1.51Å
C2	C16	doub	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.40Å	Aromatic
C15	C5	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.51Å	1.50Å
C7	C8	doub	1.34Å	1.35Å	Aromatic
C7	N2	sing	1.37Å	1.37Å	Aromatic
C8	C9	sing	1.46Å	1.42Å	Aromatic
C6	N2	sing	1.46Å	1.46Å
N2	C10	sing	1.37Å	1.41Å	Aromatic
C9	C10	doub	1.41Å	1.41Å	Aromatic
C9	C13	sing	1.39Å	1.39Å	Aromatic
C10	N3	sing	1.33Å	1.34Å	Aromatic
C13	C12	doub	1.40Å	1.37Å	Aromatic
N3	C11	doub	1.31Å	1.33Å	Aromatic
C12	C11	sing	1.40Å	1.41Å	Aromatic
C12	C14	sing	1.48Å	1.49Å
O1	C14	doub	1.22Å	1.24Å
C14	N4	sing	1.35Å	1.33Å
N1	H1	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
C3	H5	sing	1.08Å	1.08Å
C4	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C8	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
N4	H14	sing	0.97Å	1.00Å
N4	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	111.1°	109.5°
C1	N1	H1	109.5°	111.0°
C1	N1	H2	109.4°	111.0°
N1	C1	H3	109.0°	109.5°
N1	C1	H4	109.1°	109.5°
C1	C2	C16	119.4°	120.0°
C1	C2	C3	122.2°	120.0°
C2	C1	H3	109.1°	109.5°
C2	C1	H4	109.0°	109.5°
C16	C2	C3	118.4°	120.0°
C2	C16	C15	120.5°	120.0°
C2	C16	H16	119.8°	120.0°
C2	C3	C4	120.7°	120.0°
C2	C3	H5	119.6°	120.0°
C16	C15	C5	121.6°	120.0°
C16	C15	H15	119.2°	120.0°
C15	C16	H16	119.8°	120.0°
C3	C4	C5	120.5°	120.0°
C4	C3	H5	119.6°	120.0°
C3	C4	H6	119.8°	120.0°
C15	C5	C4	118.3°	120.0°
C15	C5	C6	120.5°	120.0°
C5	C15	H15	119.2°	120.0°
C4	C5	C6	121.2°	120.0°
C5	C4	H6	119.8°	120.0°
C5	C6	N2	112.0°	109.5°
C5	C6	H7	108.9°	109.5°
C5	C6	H8	108.8°	109.5°
C8	C7	N2	110.4°	109.9°
C7	C8	C9	107.8°	106.8°
C8	C7	H9	124.8°	125.1°
C7	C8	H10	126.1°	126.6°
C7	N2	C6	122.8°	125.0°
C7	N2	C10	107.5°	110.1°
N2	C7	H9	124.8°	125.0°
C8	C9	C10	106.8°	106.2°
C8	C9	C13	134.7°	134.2°
C9	C8	H10	126.1°	126.6°
C6	N2	C10	129.7°	124.9°
N2	C6	H7	108.8°	109.5°
N2	C6	H8	108.8°	109.5°
N2	C10	C9	107.4°	106.9°
N2	C10	N3	128.1°	132.9°
C10	C9	C13	118.5°	119.6°
C9	C10	N3	124.5°	120.1°
C9	C13	C12	118.0°	118.0°
C9	C13	H12	121.0°	121.0°
C10	N3	C11	115.2°	121.9°
C13	C12	C11	118.8°	119.1°
C13	C12	C14	115.2°	120.5°
C12	C13	H12	121.0°	121.0°
N3	C11	C12	124.8°	121.3°
N3	C11	H11	117.6°	119.3°
C11	C12	C14	126.0°	120.4°
C12	C11	H11	117.6°	119.3°
C12	C14	O1	118.3°	120.0°
C12	C14	N4	118.8°	120.0°
O1	C14	N4	122.7°	120.0°
C14	N4	H14	120.0°	120.0°
C14	N4	H13	120.0°	120.1°
H1	N1	H2	109.5°	111.0°
H7	C6	H8	109.5°	109.4°
H3	C1	H4	109.5°	109.5°
H14	N4	H13	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	H3	120.2°	120.0°
N1	C1	C2	H4	120.2°	120.0°
N1	C1	C2	C16	100.7°	90.0°
N1	C1	C2	C3	78.2°	90.5°
C1	N1	H1	H2	120.0°	124.0°
N1	C1	H3	H4	119.3°	120.0°
C1	C2	C16	C3	178.9°	179.5°
C1	C2	C16	C15	179.1°	180.0°
C1	C2	C3	C4	178.2°	180.0°
C2	C1	N1	H1	180.0°	180.0°
C2	C1	N1	H2	60.0°	56.1°
C1	C2	C3	H5	1.8°	0.2°
C1	C2	C16	H16	0.9°	0.2°
C2	C1	H3	H4	119.2°	120.0°
C2	C16	C15	H16	180.0°	179.7°
C16	C2	C3	C4	2.9°	0.5°
C2	C16	C15	C5	0.3°	0.3°
C16	C2	C3	H5	177.1°	179.8°
C2	C16	C15	H15	179.7°	179.7°
C16	C2	C1	H3	139.1°	30.1°
C16	C2	C1	H4	19.6°	150.0°
C3	C2	C16	C15	2.0°	0.5°
C2	C3	C4	H5	180.0°	179.7°
C2	C3	C4	C5	1.5°	0.3°
C2	C3	C4	H6	178.5°	179.8°
C3	C2	C16	H16	178.0°	179.8°
C3	C2	C1	H3	42.0°	149.5°
C3	C2	C1	H4	161.6°	29.5°
C16	C15	C5	H15	180.0°	179.9°
C16	C15	C5	C4	1.7°	0.1°
C16	C15	C5	C6	177.8°	180.0°
C3	C4	C5	C15	0.8°	0.1°
C3	C4	C5	H6	180.0°	179.9°
C3	C4	C5	C6	178.7°	180.0°
C15	C5	C4	C6	179.4°	179.9°
C15	C5	C6	N2	10.5°	90.0°
C15	C5	C4	H6	179.3°	180.0°
C15	C5	C6	H7	109.9°	150.0°
C15	C5	C6	H8	130.8°	30.0°
C5	C15	C16	H16	179.8°	180.0°
C4	C5	C6	N2	169.0°	90.0°
C5	C4	C3	H5	178.5°	180.0°
C4	C5	C6	H7	70.7°	30.0°
C4	C5	C6	H8	48.6°	150.0°
C4	C5	C15	H15	178.3°	179.9°
C5	C6	N2	C7	99.5°	94.7°
C5	C6	N2	H7	120.4°	120.0°
C5	C6	N2	H8	120.4°	120.0°
C5	C6	N2	C10	80.2°	85.0°
C6	C5	C4	H6	1.3°	0.1°
C5	C6	H7	H8	118.9°	120.0°
C6	C5	C15	H15	2.2°	0.0°
C8	C7	N2	H9	180.0°	180.0°
C7	C8	C9	H10	180.0°	180.0°
C8	C7	N2	C6	178.4°	179.7°
C8	C7	N2	C10	1.3°	0.1°
C7	C8	C9	C10	0.3°	0.0°
C7	C8	C9	C13	178.1°	179.6°
N2	C7	C8	C9	1.0°	0.0°
C7	N2	C6	C10	179.7°	179.8°
C7	N2	C10	C9	1.1°	0.1°
C7	N2	C10	N3	178.4°	179.7°
C7	N2	C6	H7	20.9°	25.3°
C7	N2	C6	H8	140.2°	145.3°
N2	C7	C8	H10	179.0°	179.9°
C8	C9	C10	N2	0.5°	0.0°
C8	C9	C10	C13	178.6°	179.6°
C8	C9	C10	N3	179.0°	179.8°
C8	C9	C13	C12	178.1°	179.9°
C9	C8	C7	H9	179.0°	180.0°
C8	C9	C13	H12	1.9°	0.5°
C6	N2	C10	C9	178.6°	179.7°
C6	N2	C10	N3	1.9°	0.1°
N2	C6	H7	H8	118.9°	120.0°
C6	N2	C7	H9	1.6°	0.2°
N2	C10	C9	N3	179.6°	179.7°
N2	C10	C9	C13	179.2°	179.7°
N2	C10	N3	C11	177.8°	179.9°
C10	N2	C6	H7	159.4°	155.0°
C10	N2	C6	H8	40.2°	35.0°
C10	N2	C7	H9	178.7°	180.0°
C10	C9	C13	C12	3.8°	0.6°
C9	C10	N3	C11	2.8°	0.3°
C10	C9	C13	H12	176.2°	180.0°
C10	C9	C8	H10	179.7°	180.0°
C13	C9	C10	N3	0.4°	0.6°
C9	C13	C12	H12	180.0°	179.4°
C9	C13	C12	C11	3.9°	0.3°
C9	C13	C12	C14	179.2°	180.0°
C13	C9	C8	H10	1.9°	0.5°
C10	N3	C11	C12	2.6°	0.0°
C10	N3	C11	H11	177.4°	179.9°
C13	C12	C11	N3	0.7°	0.0°
C13	C12	C11	C14	176.5°	179.7°
C13	C12	C14	O1	10.8°	0.0°
C13	C12	C14	N4	164.7°	180.0°
C13	C12	C11	H11	179.3°	180.0°
N3	C11	C12	H11	180.0°	179.9°
N3	C11	C12	C14	177.3°	179.7°
C11	C12	C14	O1	165.9°	179.7°
C11	C12	C14	N4	18.7°	0.3°
C11	C12	C13	H12	176.1°	179.7°
C12	C14	O1	N4	175.2°	180.0°
C14	C12	C13	H12	0.8°	0.5°
C14	C12	C11	H11	2.7°	0.2°
C12	C14	N4	H14	175.2°	0.0°
C12	C14	N4	H13	4.8°	180.0°
O1	C14	N4	H14	0.0°	180.0°
O1	C14	N4	H13	180.0°	0.0°
C14	N4	H14	H13	180.0°	180.0°
H1	N1	C1	H3	59.8°	60.0°
H1	N1	C1	H4	59.7°	60.0°
H2	N1	C1	H3	60.2°	64.0°
H2	N1	C1	H4	179.8°	176.1°
H5	C3	C4	H6	1.5°	0.1°
H9	C7	C8	H10	1.0°	0.0°
H15	C15	C16	H16	0.2°	0.0°

Release date:	2023-06-14
Definition date:	2022-08-17
Last modified:	2023-09-23
Release status:	REL
Processing site:	PDBE
Derived from:	8APV