ZPU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	doub	1.39Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C12	C11	sing	1.38Å	1.40Å	Aromatic
C14	N1	doub	1.32Å	1.37Å	Aromatic
C11	C10	doub	1.39Å	1.42Å	Aromatic
N1	C10	sing	1.32Å	1.38Å	Aromatic
C10	N	sing	1.39Å	1.44Å
C2	C1	sing	1.53Å	1.54Å
N	C9	sing	1.35Å	1.44Å
C9	O	doub	1.22Å	1.22Å
C9	C6	sing	1.48Å	1.51Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.40Å	1.36Å	Aromatic
C8	C3	sing	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.40Å	1.38Å	Aromatic
C1	C3	sing	1.51Å	1.53Å
C1	C	sing	1.53Å	1.54Å
C3	C4	doub	1.38Å	1.37Å	Aromatic
C5	C4	sing	1.38Å	1.37Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
N	H6	sing	0.97Å	1.00Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	C14	116.6°	119.3°
C13	C12	C11	121.5°	118.5°
C12	C13	H5	121.7°	120.4°
C13	C12	H12	119.2°	120.8°
C13	C14	N1	124.3°	120.9°
C14	C13	H5	121.7°	120.4°
C13	C14	H13	117.9°	119.6°
C12	C11	C10	118.5°	119.1°
C12	C11	H11	120.8°	120.4°
C11	C12	H12	119.3°	120.8°
C14	N1	C10	117.8°	121.6°
N1	C14	H13	117.8°	119.5°
C11	C10	N1	121.3°	120.6°
C11	C10	N	119.6°	119.7°
C10	C11	H11	120.8°	120.5°
N1	C10	N	117.9°	119.7°
C10	N	C9	126.3°	120.0°
C10	N	H6	116.9°	120.1°
C2	C1	C3	110.5°	109.4°
C2	C1	C	110.6°	109.5°
C2	C1	H10	107.8°	109.5°
C1	C2	H14	109.5°	109.4°
C1	C2	H15	109.4°	109.5°
C1	C2	H16	109.5°	109.5°
N	C9	O	122.2°	120.0°
N	C9	C6	118.0°	120.0°
C9	N	H6	116.8°	119.9°
O	C9	C6	119.7°	120.0°
C9	C6	C7	120.7°	120.2°
C9	C6	C5	117.9°	120.1°
C8	C7	C6	118.5°	119.9°
C7	C8	C3	121.8°	120.1°
C8	C7	H3	120.7°	120.0°
C7	C8	H4	119.1°	120.0°
C7	C6	C5	120.0°	119.7°
C6	C7	H3	120.7°	120.1°
C8	C3	C1	120.9°	119.8°
C8	C3	C4	118.6°	120.3°
C3	C8	H4	119.1°	119.9°
C6	C5	C4	121.0°	119.8°
C6	C5	H2	119.5°	120.1°
C3	C1	C	111.8°	109.4°
C1	C3	C4	120.2°	119.9°
C3	C1	H10	108.0°	109.5°
C1	C	H7	109.5°	109.5°
C1	C	H8	109.5°	109.5°
C1	C	H9	109.5°	109.5°
C	C1	H10	107.9°	109.5°
C3	C4	C5	119.8°	120.2°
C3	C4	H1	120.1°	119.9°
C5	C4	H1	120.1°	119.9°
C4	C5	H2	119.5°	120.1°
H7	C	H8	109.5°	109.5°
H7	C	H9	109.5°	109.5°
H8	C	H9	109.4°	109.5°
H14	C2	H15	109.4°	109.5°
H14	C2	H16	109.5°	109.5°
H15	C2	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C14	H5	180.0°	180.0°
C13	C12	C11	H12	180.0°	180.0°
C12	C13	C14	N1	0.9°	0.0°
C13	C12	C11	C10	0.5°	0.1°
C13	C12	C11	H11	179.5°	180.0°
C12	C13	C14	H13	179.1°	180.0°
C14	C13	C12	C11	1.2°	0.0°
C13	C14	N1	H13	180.0°	179.9°
C13	C14	N1	C10	1.2°	0.0°
C14	C13	C12	H12	178.8°	180.0°
C12	C11	C10	H11	180.0°	179.9°
C12	C11	C10	N1	2.7°	0.1°
C12	C11	C10	N	164.1°	180.0°
C11	C12	C13	H5	178.8°	180.0°
C14	N1	C10	C11	3.0°	0.0°
C14	N1	C10	N	164.0°	180.0°
N1	C14	C13	H5	179.1°	180.0°
C11	C10	N1	N	167.0°	180.0°
C11	C10	N	C9	177.9°	174.9°
C11	C10	N	H6	2.1°	5.0°
C10	C11	C12	H12	179.5°	180.0°
N1	C10	N	C9	14.9°	5.1°
N1	C10	N	H6	165.1°	174.9°
N1	C10	C11	H11	177.3°	180.0°
C10	N1	C14	H13	178.8°	180.0°
C10	N	C9	H6	180.0°	180.0°
C10	N	C9	O	7.9°	5.1°
C10	N	C9	C6	173.8°	174.9°
N	C10	C11	H11	15.9°	0.0°
C2	C1	C3	C8	54.4°	120.0°
C2	C1	C3	C	123.7°	120.0°
C2	C1	C3	H10	117.7°	120.0°
C2	C1	C	H10	117.8°	120.1°
C2	C1	C3	C4	119.9°	59.5°
C2	C1	C	H7	180.0°	60.0°
C2	C1	C	H8	60.0°	180.0°
C2	C1	C	H9	60.0°	59.9°
C1	C2	H14	H15	120.0°	120.0°
C1	C2	H14	H16	120.0°	120.0°
C1	C2	H15	H16	120.0°	120.0°
N	C9	O	C6	178.2°	179.9°
N	C9	C6	C7	6.0°	0.0°
N	C9	C6	C5	172.6°	180.0°
O	C9	C6	C7	175.7°	180.0°
O	C9	C6	C5	9.1°	0.0°
O	C9	N	H6	172.1°	175.0°
C9	C6	C7	C8	161.6°	179.9°
C9	C6	C7	C5	166.3°	180.0°
C9	C6	C5	C4	161.6°	180.0°
C9	C6	C5	H2	18.3°	0.0°
C9	C6	C7	H3	18.4°	0.3°
C6	C9	N	H6	6.2°	5.1°
C8	C7	C6	H3	180.0°	179.7°
C7	C8	C3	H4	180.0°	179.7°
C8	C7	C6	C5	4.7°	0.0°
C7	C8	C3	C1	170.4°	180.0°
C7	C8	C3	C4	4.0°	0.5°
C6	C7	C8	C3	0.3°	0.3°
C7	C6	C5	C4	5.0°	0.0°
C7	C6	C5	H2	175.0°	180.0°
C6	C7	C8	H4	179.8°	180.0°
C8	C3	C1	C4	174.3°	179.5°
C8	C3	C1	C	69.3°	120.0°
C8	C3	C4	C5	3.7°	0.5°
C8	C3	C4	H1	176.3°	179.8°
C3	C8	C7	H3	179.8°	180.0°
C8	C3	C1	H10	172.2°	0.0°
C6	C5	C4	C3	0.7°	0.3°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	H1	179.3°	180.0°
C5	C6	C7	H3	175.3°	179.7°
C3	C1	C	H10	118.7°	120.0°
C1	C3	C4	C5	170.7°	180.0°
C1	C3	C4	H1	9.3°	0.3°
C1	C3	C8	H4	9.6°	0.3°
C3	C1	C	H7	56.4°	180.0°
C3	C1	C	H8	63.6°	60.0°
C3	C1	C	H9	176.4°	60.0°
C3	C1	C2	H14	180.0°	60.0°
C3	C1	C2	H15	60.0°	180.0°
C3	C1	C2	H16	60.0°	60.0°
C	C1	C3	C4	116.5°	60.5°
C1	C	H7	H8	120.0°	120.0°
C1	C	H7	H9	120.0°	120.0°
C1	C	H8	H9	120.0°	120.0°
C	C1	C2	H14	55.6°	180.0°
C	C1	C2	H15	64.4°	60.0°
C	C1	C2	H16	175.7°	60.0°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	H2	179.3°	179.8°
C4	C3	C8	H4	176.0°	179.8°
C4	C3	C1	H10	2.1°	179.5°
H1	C4	C5	H2	0.7°	0.1°
H3	C7	C8	H4	0.2°	0.3°
H5	C13	C12	H12	1.2°	0.0°
H5	C13	C14	H13	0.9°	0.1°
H7	C	H8	H9	120.0°	120.0°
H7	C	C1	H10	62.3°	60.0°
H8	C	C1	H10	177.7°	60.0°
H9	C	C1	H10	57.8°	NaN°
H10	C1	C2	H14	62.2°	60.0°
H10	C1	C2	H15	177.9°	60.0°
H10	C1	C2	H16	57.9°	NaN°
H11	C11	C12	H12	0.5°	0.0°
H14	C2	H15	H16	120.0°	120.0°

Release date:	2024-01-31
Definition date:	2023-06-29
Last modified:	2024-01-26
Release status:	REL
Processing site:	PDBE
Derived from:	8PLU