VGZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.43Å
O1	C2	sing	1.36Å	1.37Å
C3	C2	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C2	C7	sing	1.39Å	1.41Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C7	N1	sing	1.40Å	1.41Å
C7	C6	doub	1.39Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
N1	C8	sing	1.35Å	1.36Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.40Å	1.39Å	Aromatic
C8	C9	sing	1.47Å	1.50Å
C8	O2	doub	1.22Å	1.23Å
C11	C12	sing	1.39Å	1.39Å	Aromatic
C9	C16	doub	1.40Å	1.39Å	Aromatic
C12	N2	sing	1.39Å	1.42Å
C12	C15	doub	1.39Å	1.39Å	Aromatic
C14	C13	sing	1.51Å	1.50Å
C16	C15	sing	1.38Å	1.38Å	Aromatic
N2	C13	sing	1.35Å	1.36Å
C13	O3	doub	1.21Å	1.22Å
C5	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
N1	H13	sing	0.97Å	1.00Å
N2	H14	sing	0.97Å	1.00Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	118.6°	117.0°
O1	C1	H4	109.5°	109.5°
O1	C1	H5	109.5°	109.5°
O1	C1	H6	109.5°	109.5°
O1	C2	C3	125.5°	120.1°
O1	C2	C7	114.6°	120.1°
C2	C3	C4	119.7°	120.0°
C3	C2	C7	119.9°	119.8°
C2	C3	H3	120.1°	120.0°
C3	C4	C5	120.5°	120.1°
C3	C4	H2	119.7°	119.9°
C4	C3	H3	120.2°	120.0°
C2	C7	N1	115.7°	120.0°
C2	C7	C6	119.3°	119.9°
C4	C5	C6	120.4°	120.2°
C4	C5	H1	119.8°	119.8°
C5	C4	H2	119.7°	120.0°
N1	C7	C6	124.9°	120.1°
C7	N1	C8	129.8°	120.0°
C7	N1	H13	115.1°	120.0°
C7	C6	C5	120.2°	120.0°
C7	C6	H7	119.9°	120.0°
C6	C5	H1	119.8°	120.0°
C5	C6	H7	119.9°	120.0°
N1	C8	C9	115.6°	120.0°
N1	C8	O2	123.8°	120.0°
C8	N1	H13	115.1°	120.0°
C11	C10	C9	120.7°	119.9°
C10	C11	C12	120.5°	120.1°
C11	C10	H8	119.6°	120.1°
C10	C11	H9	119.8°	120.0°
C10	C9	C8	120.1°	120.1°
C10	C9	C16	118.7°	119.8°
C9	C10	H8	119.6°	120.0°
C9	C8	O2	120.6°	120.0°
C8	C9	C16	121.2°	120.1°
C11	C12	N2	122.8°	120.0°
C11	C12	C15	118.9°	120.1°
C12	C11	H9	119.7°	119.9°
C9	C16	C15	120.9°	119.9°
C9	C16	H16	119.5°	120.0°
N2	C12	C15	118.2°	119.9°
C12	N2	C13	129.2°	120.0°
C12	N2	H14	115.4°	120.0°
C12	C15	C16	120.3°	120.1°
C12	C15	H15	119.9°	120.0°
C14	C13	N2	114.9°	120.0°
C14	C13	O3	121.4°	120.0°
C13	C14	H10	109.5°	109.5°
C13	C14	H11	109.5°	109.5°
C13	C14	H12	109.5°	109.5°
C16	C15	H15	119.9°	119.9°
C15	C16	H16	119.6°	120.1°
N2	C13	O3	123.7°	120.0°
C13	N2	H14	115.4°	120.0°
H4	C1	H5	109.4°	109.4°
H4	C1	H6	109.5°	109.5°
H5	C1	H6	109.5°	109.4°
H10	C14	H11	109.5°	109.5°
H10	C14	H12	109.5°	109.5°
H11	C14	H12	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	20.2°	0.0°
C1	O1	C2	C7	160.1°	180.0°
O1	C1	H4	H5	120.0°	120.0°
O1	C1	H4	H6	120.0°	120.0°
O1	C1	H5	H6	120.0°	120.0°
O1	C2	C3	C7	179.7°	180.0°
O1	C2	C3	C4	179.8°	180.0°
O1	C2	C7	N1	0.1°	0.1°
O1	C2	C7	C6	179.8°	180.0°
O1	C2	C3	H3	0.3°	0.1°
C2	O1	C1	H4	180.0°	60.0°
C2	O1	C1	H5	60.0°	60.0°
C2	O1	C1	H6	60.0°	180.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.0°	0.0°
C3	C2	C7	N1	179.9°	179.9°
C3	C2	C7	C6	0.0°	0.0°
C2	C3	C4	H2	180.0°	180.0°
C4	C3	C2	C7	0.0°	0.0°
C3	C4	C5	H2	180.0°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	H1	180.0°	179.7°
C2	C7	N1	C6	179.9°	179.9°
C2	C7	C6	C5	0.0°	0.0°
C2	C7	N1	C8	171.9°	154.6°
C7	C2	C3	H3	180.0°	179.9°
C2	C7	C6	H7	180.0°	179.7°
C2	C7	N1	H13	8.1°	25.4°
C4	C5	C6	C7	0.0°	0.0°
C4	C5	C6	H1	180.0°	179.7°
C5	C4	C3	H3	180.0°	179.9°
C4	C5	C6	H7	180.0°	179.7°
N1	C7	C6	C5	179.9°	179.9°
C7	N1	C8	H13	180.0°	180.0°
C7	N1	C8	C9	179.5°	175.8°
C7	N1	C8	O2	0.2°	4.1°
N1	C7	C6	H7	0.1°	0.3°
C7	C6	C5	H7	180.0°	179.7°
C6	C7	N1	C8	8.0°	25.4°
C7	C6	C5	H1	180.0°	179.7°
C6	C7	N1	H13	172.0°	154.6°
C6	C5	C4	H2	180.0°	180.0°
N1	C8	C9	C10	136.9°	180.0°
N1	C8	C9	O2	179.3°	180.0°
N1	C8	C9	C16	42.6°	0.0°
C11	C10	C9	H8	180.0°	179.8°
C11	C10	C9	C8	179.8°	180.0°
C10	C11	C12	H9	180.0°	179.9°
C11	C10	C9	C16	0.3°	0.0°
C10	C11	C12	N2	179.6°	180.0°
C10	C11	C12	C15	0.6°	0.1°
C10	C9	C8	C16	179.5°	179.9°
C10	C9	C8	O2	42.4°	0.0°
C9	C10	C11	C12	0.1°	0.0°
C10	C9	C16	C15	0.2°	0.0°
C9	C10	C11	H9	179.9°	179.9°
C10	C9	C16	H16	179.8°	179.9°
C8	C9	C16	C15	179.7°	180.0°
C8	C9	C10	H8	0.3°	0.2°
C9	C8	N1	H13	0.5°	4.2°
C8	C9	C16	H16	0.4°	0.0°
O2	C8	C9	C16	138.1°	179.9°
O2	C8	N1	H13	179.8°	175.9°
C11	C12	N2	C15	179.1°	179.9°
C11	C12	C15	C16	0.7°	0.1°
C11	C12	N2	C13	17.1°	34.8°
C12	C11	C10	H8	179.9°	179.8°
C11	C12	N2	H14	162.9°	145.3°
C11	C12	C15	H15	179.3°	180.0°
C9	C16	C15	C12	0.3°	0.0°
C9	C16	C15	H16	180.0°	180.0°
C16	C9	C10	H8	179.7°	179.7°
C9	C16	C15	H15	179.7°	179.9°
C12	N2	C13	C14	167.1°	174.6°
N2	C12	C15	C16	179.8°	180.0°
C12	N2	C13	H14	180.0°	180.0°
C12	N2	C13	O3	13.7°	5.4°
N2	C12	C11	H9	0.4°	0.1°
N2	C12	C15	H15	0.2°	0.1°
C12	C15	C16	H15	180.0°	179.9°
C15	C12	N2	C13	163.8°	145.2°
C15	C12	C11	H9	179.4°	180.0°
C15	C12	N2	H14	16.2°	34.8°
C12	C15	C16	H16	179.7°	180.0°
C14	C13	N2	O3	179.2°	180.0°
C13	C14	H10	H11	120.0°	120.1°
C13	C14	H10	H12	120.0°	120.0°
C13	C14	H11	H12	120.0°	120.0°
C14	C13	N2	H14	12.9°	5.4°
N2	C13	C14	H10	179.2°	90.0°
N2	C13	C14	H11	59.1°	30.0°
N2	C13	C14	H12	60.8°	150.0°
O3	C13	C14	H10	0.0°	90.0°
O3	C13	C14	H11	120.0°	150.0°
O3	C13	C14	H12	120.0°	30.0°
O3	C13	N2	H14	166.3°	174.6°
H1	C5	C4	H2	0.1°	0.3°
H1	C5	C6	H7	0.0°	0.0°
H2	C4	C3	H3	0.0°	0.1°
H4	C1	H5	H6	120.0°	120.0°
H8	C10	C11	H9	0.1°	0.3°
H10	C14	H11	H12	120.0°	119.9°
H15	C15	C16	H16	0.4°	0.1°

Release date:	2022-06-01
Definition date:	2021-05-18
Last modified:	2022-05-27
Release status:	REL
Processing site:	PDBE
Derived from:	7OJO