GDK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C18	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.39Å	1.39Å	Aromatic
C18	N2	sing	1.32Å	1.35Å	Aromatic
C16	C15	doub	1.39Å	1.39Å	Aromatic
N2	C14	doub	1.32Å	1.36Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.51Å	1.50Å
C13	O	sing	1.43Å	1.41Å
C1	C2	sing	1.51Å	1.50Å
O	C12	sing	1.36Å	1.38Å
C7	C2	doub	1.38Å	1.40Å	Aromatic
C7	C6	sing	1.38Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.39Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.40Å	Aromatic
C12	C11	doub	1.39Å	1.40Å	Aromatic
C12	C8	sing	1.40Å	1.40Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C5	C8	sing	1.48Å	1.50Å
C11	C10	sing	1.39Å	1.39Å	Aromatic
C8	N1	doub	1.33Å	1.36Å	Aromatic
C10	C9	doub	1.38Å	1.40Å	Aromatic
N1	C9	sing	1.32Å	1.35Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å
C18	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)
C18	C17	C16	119.5°	119.2°
C17	C18	N2	122.4°	120.8°
C18	C17	H8	120.2°	120.4°
C17	C18	H15	118.8°	119.6°
C17	C16	C15	118.8°	118.4°
C16	C17	H8	120.2°	120.4°
C17	C16	H16	120.6°	120.8°
C18	N2	C14	118.2°	121.7°
N2	C18	H15	118.8°	119.6°
C16	C15	C14	119.2°	119.1°
C16	C15	H7	120.4°	120.5°
C15	C16	H16	120.6°	120.8°
N2	C14	C15	121.8°	120.8°
N2	C14	C13	116.3°	119.6°
C15	C14	C13	121.9°	119.6°
C14	C15	H7	120.4°	120.4°
C14	C13	O	111.0°	109.5°
C14	C13	H5	109.1°	109.4°
C14	C13	H6	109.1°	109.5°
C13	O	C12	120.0°	117.0°
O	C13	H5	109.1°	109.5°
O	C13	H6	109.1°	109.5°
C1	C2	C7	120.6°	119.9°
C1	C2	C3	120.0°	119.9°
C2	C1	H9	109.5°	109.5°
C2	C1	H10	109.5°	109.4°
C2	C1	H11	109.5°	109.5°
O	C12	C11	124.3°	120.5°
O	C12	C8	116.5°	120.5°
C2	C7	C6	120.1°	120.1°
C7	C2	C3	119.4°	120.2°
C2	C7	H3	119.9°	119.9°
C7	C6	C5	120.6°	119.9°
C7	C6	H2	119.7°	120.0°
C6	C7	H3	119.9°	120.0°
C2	C3	C4	120.2°	120.1°
C2	C3	H12	119.9°	119.9°
C6	C5	C4	118.8°	119.8°
C6	C5	C8	120.5°	120.1°
C5	C6	H2	119.7°	120.1°
C3	C4	C5	120.8°	119.9°
C3	C4	H1	119.6°	120.1°
C4	C3	H12	119.9°	119.9°
C11	C12	C8	119.2°	119.0°
C12	C11	C10	118.4°	118.5°
C12	C11	H13	120.8°	120.7°
C12	C8	C5	122.4°	119.8°
C12	C8	N1	121.9°	120.4°
C4	C5	C8	120.7°	120.2°
C5	C4	H1	119.6°	120.0°
C5	C8	N1	115.6°	119.7°
C11	C10	C9	119.7°	119.4°
C11	C10	H4	120.2°	120.3°
C10	C11	H13	120.8°	120.8°
C8	N1	C9	118.9°	121.6°
C10	C9	N1	121.9°	121.1°
C9	C10	H4	120.1°	120.3°
C10	C9	H14	119.0°	119.5°
N1	C9	H14	119.0°	119.4°
H5	C13	H6	109.5°	109.4°
H9	C1	H10	109.4°	109.5°
H9	C1	H11	109.5°	109.5°
H10	C1	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C17	C16	H8	180.0°	179.7°
C17	C18	N2	H15	180.0°	179.7°
C18	C17	C16	C15	0.2°	0.5°
C17	C18	N2	C14	0.5°	0.0°
C18	C17	C16	H16	179.8°	180.0°
C16	C17	C18	N2	0.5°	0.3°
C17	C16	C15	H16	180.0°	179.4°
C17	C16	C15	C14	0.9°	0.5°
C17	C16	C15	H7	179.1°	179.8°
C16	C17	C18	H15	179.5°	180.0°
C18	N2	C14	C15	0.2°	0.0°
C18	N2	C14	C13	178.9°	180.0°
N2	C18	C17	H8	179.5°	179.9°
C16	C15	C14	N2	0.9°	0.3°
C16	C15	C14	H7	180.0°	179.7°
C16	C15	C14	C13	179.6°	179.7°
C15	C16	C17	H8	179.8°	179.7°
N2	C14	C15	C13	178.7°	180.0°
N2	C14	C13	O	178.6°	180.0°
N2	C14	C13	H5	58.3°	60.0°
N2	C14	C13	H6	61.2°	60.0°
N2	C14	C15	H7	179.1°	179.9°
C14	N2	C18	H15	179.5°	179.7°
C15	C14	C13	O	2.7°	0.1°
C15	C14	C13	H5	122.9°	120.0°
C15	C14	C13	H6	117.6°	120.0°
C14	C15	C16	H16	179.1°	179.9°
C14	C13	O	H5	120.2°	120.0°
C14	C13	O	H6	120.2°	120.1°
C14	C13	O	C12	170.6°	180.0°
C14	C13	H5	H6	119.3°	120.0°
C13	C14	C15	H7	0.4°	0.0°
C13	O	C12	C11	29.8°	0.0°
C13	O	C12	C8	151.8°	179.9°
O	C13	H5	H6	119.3°	120.0°
C1	C2	C7	C3	179.9°	179.7°
C1	C2	C7	C6	179.8°	180.0°
C1	C2	C3	C4	179.7°	179.8°
C1	C2	C7	H3	0.2°	0.3°
C2	C1	H9	H10	120.0°	120.0°
C2	C1	H9	H11	120.0°	120.0°
C2	C1	H10	H11	120.0°	120.0°
C1	C2	C3	H12	0.3°	0.2°
O	C12	C11	C8	178.3°	179.9°
O	C12	C8	C5	1.7°	0.0°
O	C12	C11	C10	179.0°	180.0°
O	C12	C8	N1	179.2°	180.0°
C12	O	C13	H5	69.1°	60.0°
C12	O	C13	H6	50.4°	60.0°
O	C12	C11	H13	1.0°	0.1°
C2	C7	C6	H3	180.0°	179.7°
C2	C7	C6	C5	0.2°	0.0°
C7	C2	C3	C4	0.2°	0.5°
C2	C7	C6	H2	179.8°	180.0°
C7	C2	C1	H9	89.9°	90.0°
C7	C2	C1	H10	150.1°	150.0°
C7	C2	C1	H11	30.1°	30.0°
C7	C2	C3	H12	179.8°	180.0°
C6	C7	C2	C3	0.1°	0.3°
C7	C6	C5	H2	180.0°	180.0°
C7	C6	C5	C4	0.3°	0.0°
C7	C6	C5	C8	179.9°	180.0°
C2	C3	C4	H12	180.0°	179.5°
C2	C3	C4	C5	0.1°	0.5°
C2	C3	C4	H1	179.9°	179.7°
C3	C2	C7	H3	179.9°	180.0°
C3	C2	C1	H9	89.9°	89.7°
C3	C2	C1	H10	30.0°	30.2°
C3	C2	C1	H11	150.0°	150.3°
C6	C5	C4	C3	0.2°	0.3°
C6	C5	C8	C12	51.8°	35.0°
C6	C5	C4	C8	179.6°	180.0°
C6	C5	C8	N1	127.3°	145.0°
C6	C5	C4	H1	179.8°	180.0°
C5	C6	C7	H3	179.8°	179.7°
C3	C4	C5	H1	180.0°	179.8°
C3	C4	C5	C8	179.8°	179.8°
C11	C12	C8	C5	179.9°	179.9°
C12	C11	C10	H13	180.0°	179.9°
C11	C12	C8	N1	0.8°	0.1°
C12	C11	C10	C9	0.3°	0.1°
C12	C11	C10	H4	179.7°	180.0°
C12	C8	C5	C4	128.6°	145.0°
C12	C8	C5	N1	179.1°	180.0°
C8	C12	C11	C10	0.7°	0.1°
C12	C8	N1	C9	0.5°	0.0°
C8	C12	C11	H13	179.3°	180.0°
C4	C5	C8	N1	52.3°	35.0°
C4	C5	C6	H2	179.7°	180.0°
C5	C4	C3	H12	180.0°	180.0°
C5	C8	N1	C9	179.6°	180.0°
C8	C5	C4	H1	0.2°	0.0°
C8	C5	C6	H2	0.1°	0.0°
C11	C10	C9	H4	180.0°	179.9°
C11	C10	C9	N1	0.0°	0.1°
C11	C10	C9	H14	180.0°	180.0°
C8	N1	C9	C10	0.0°	0.0°
C8	N1	C9	H14	180.0°	179.9°
C10	C9	N1	H14	180.0°	179.9°
C9	C10	C11	H13	179.7°	180.0°
N1	C9	C10	H4	180.0°	180.0°
H1	C4	C3	H12	0.1°	0.2°
H2	C6	C7	H3	0.2°	0.3°
H4	C10	C11	H13	0.3°	0.2°
H4	C10	C9	H14	0.0°	0.2°
H7	C15	C16	H16	0.9°	0.4°
H8	C17	C18	H15	0.5°	0.3°
H8	C17	C16	H16	0.2°	0.3°
H9	C1	H10	H11	120.0°	120.0°

Release date:	2018-10-10
Definition date:	2018-09-12
Last modified:	2018-10-05
Release status:	REL
Processing site:	EBI
Derived from:	6HM6