GJ1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.53Å
C3	C2	doub	1.38Å	1.43Å	Aromatic
C3	C4	sing	1.39Å	1.43Å	Aromatic
C2	C7	sing	1.39Å	1.44Å	Aromatic
O8	C4	sing	1.36Å	1.41Å
O8	C9	sing	1.43Å	1.45Å
C4	C5	doub	1.39Å	1.44Å	Aromatic
O19	C18	sing	1.43Å	1.45Å
C7	O10	sing	1.36Å	1.42Å
C7	C6	doub	1.39Å	1.44Å	Aromatic
O10	C11	sing	1.43Å	1.45Å
C15	C14	doub	1.39Å	1.42Å	Aromatic
C15	C16	sing	1.38Å	1.43Å	Aromatic
C14	C13	sing	1.39Å	1.41Å	Aromatic
C18	C16	sing	1.51Å	1.54Å
C16	N17	doub	1.32Å	1.38Å	Aromatic
C13	C12	doub	1.38Å	1.42Å	Aromatic
N17	C12	sing	1.32Å	1.38Å	Aromatic
C12	C11	sing	1.51Å	1.53Å
C5	C6	sing	1.38Å	1.42Å	Aromatic
C6	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.09Å	1.10Å
O19	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	119.1°	120.0°
C1	C2	C7	121.2°	120.0°
C2	C1	H6	109.5°	109.4°
C2	C1	H7	109.5°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C3	C4	120.8°	120.0°
C3	C2	C7	119.7°	120.0°
C2	C3	H9	119.6°	120.0°
C3	C4	O8	119.3°	120.0°
C3	C4	C5	119.4°	120.0°
C4	C3	H9	119.6°	120.0°
C2	C7	O10	118.6°	120.0°
C2	C7	C6	119.1°	120.0°
C4	O8	C9	116.0°	117.0°
O8	C4	C5	121.3°	120.0°
O8	C9	H10	109.5°	109.5°
O8	C9	H11	109.5°	109.5°
O8	C9	H12	109.5°	109.4°
C4	C5	C6	120.2°	120.0°
C4	C5	H2	119.9°	120.0°
O19	C18	C16	110.0°	109.5°
O19	C18	H15	109.3°	109.5°
O19	C18	H16	109.4°	109.5°
C18	O19	H17	109.5°	114.0°
O10	C7	C6	122.2°	120.0°
C7	O10	C11	124.3°	117.0°
C7	C6	C5	120.8°	120.0°
C7	C6	H1	119.6°	120.0°
O10	C11	C12	108.3°	109.5°
O10	C11	H4	109.8°	109.4°
O10	C11	H5	109.8°	109.5°
C14	C15	C16	119.3°	119.2°
C15	C14	C13	120.0°	118.4°
C15	C14	H13	120.0°	120.8°
C14	C15	H14	120.3°	120.4°
C15	C16	C18	120.9°	119.6°
C15	C16	N17	119.5°	120.8°
C16	C15	H14	120.3°	120.4°
C14	C13	C12	119.3°	119.1°
C14	C13	H3	120.3°	120.5°
C13	C14	H13	120.0°	120.7°
C18	C16	N17	119.5°	119.6°
C16	C18	H15	109.3°	109.5°
C16	C18	H16	109.3°	109.5°
C16	N17	C12	122.1°	121.7°
C13	C12	N17	119.6°	120.8°
C13	C12	C11	119.3°	119.6°
C12	C13	H3	120.3°	120.4°
N17	C12	C11	121.1°	119.6°
C12	C11	H4	109.7°	109.4°
C12	C11	H5	109.8°	109.4°
C5	C6	H1	119.6°	120.0°
C6	C5	H2	119.9°	120.0°
H4	C11	H5	109.5°	109.5°
H6	C1	H7	109.5°	109.5°
H6	C1	H8	109.5°	109.5°
H7	C1	H8	109.5°	109.5°
H10	C9	H11	109.5°	109.5°
H10	C9	H12	109.4°	109.5°
H11	C9	H12	109.5°	109.4°
H15	C18	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C7	179.7°	179.7°
C1	C2	C3	C4	179.7°	179.7°
C1	C2	C7	O10	0.5°	0.0°
C1	C2	C7	C6	179.9°	179.7°
C2	C1	H6	H7	120.0°	120.0°
C2	C1	H6	H8	120.0°	120.0°
C2	C1	H7	H8	120.0°	120.0°
C1	C2	C3	H9	0.3°	0.3°
C2	C3	C4	H9	180.0°	179.5°
C2	C3	C4	O8	179.7°	179.8°
C2	C3	C4	C5	0.1°	0.2°
C3	C2	C7	O10	179.2°	179.7°
C3	C2	C7	C6	0.2°	0.5°
C3	C2	C1	H6	89.8°	89.7°
C3	C2	C1	H7	150.2°	30.3°
C3	C2	C1	H8	30.2°	150.3°
C4	C3	C2	C7	0.0°	0.5°
C3	C4	O8	C5	179.8°	180.0°
C3	C4	O8	C9	141.5°	180.0°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H2	179.9°	180.0°
C2	C7	O10	C6	179.4°	179.8°
C2	C7	O10	C11	160.2°	179.8°
C2	C7	C6	C5	0.2°	0.2°
C2	C7	C6	H1	179.8°	179.8°
C7	C2	C1	H6	89.8°	90.0°
C7	C2	C1	H7	30.2°	150.0°
C7	C2	C1	H8	150.2°	30.0°
C7	C2	C3	H9	179.9°	180.0°
O8	C4	C5	C6	179.7°	180.0°
O8	C4	C5	H2	0.3°	0.0°
O8	C4	C3	H9	0.3°	0.3°
C4	O8	C9	H10	180.0°	60.0°
C4	O8	C9	H11	60.0°	60.0°
C4	O8	C9	H12	60.0°	179.9°
C9	O8	C4	C5	38.7°	0.0°
O8	C9	H10	H11	120.0°	120.0°
O8	C9	H10	H12	120.0°	120.0°
O8	C9	H11	H12	120.0°	119.9°
C4	C5	C6	C7	0.0°	0.0°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	H1	180.0°	179.9°
C5	C4	C3	H9	179.9°	179.7°
O19	C18	C16	C15	0.1°	0.0°
O19	C18	C16	H15	120.1°	120.0°
O19	C18	C16	H16	120.1°	120.0°
O19	C18	C16	N17	179.9°	179.7°
O19	C18	H15	H16	119.8°	120.0°
C7	O10	C11	C12	177.4°	180.0°
O10	C7	C6	C5	179.2°	180.0°
O10	C7	C6	H1	0.8°	0.0°
C7	O10	C11	H4	57.6°	60.1°
C7	O10	C11	H5	62.7°	60.0°
C6	C7	O10	C11	19.1°	0.0°
C7	C6	C5	H1	180.0°	180.0°
C7	C6	C5	H2	179.9°	180.0°
O10	C11	C12	C13	78.0°	0.1°
O10	C11	C12	N17	101.9°	180.0°
O10	C11	C12	H4	119.8°	119.9°
O10	C11	C12	H5	119.8°	120.0°
O10	C11	H4	H5	120.5°	120.1°
C14	C15	C16	H14	180.0°	179.9°
C15	C14	C13	H13	180.0°	180.0°
C14	C15	C16	C18	179.9°	180.0°
C14	C15	C16	N17	0.0°	0.4°
C15	C14	C13	C12	0.1°	0.0°
C15	C14	C13	H3	179.9°	179.8°
C16	C15	C14	C13	0.0°	0.0°
C15	C16	C18	N17	179.9°	179.6°
C15	C16	N17	C12	0.0°	0.6°
C16	C15	C14	H13	180.0°	180.0°
C15	C16	C18	H15	120.0°	120.0°
C15	C16	C18	H16	120.2°	120.0°
C14	C13	C12	H3	180.0°	179.8°
C14	C13	C12	N17	0.1°	0.2°
C14	C13	C12	C11	179.9°	179.7°
C13	C14	C15	H14	180.0°	180.0°
C18	C16	N17	C12	179.9°	179.7°
C18	C16	C15	H14	0.1°	0.1°
C16	C18	H15	H16	119.7°	120.0°
C16	C18	O19	H17	180.0°	180.0°
C16	N17	C12	C13	0.1°	0.6°
C16	N17	C12	C11	179.9°	179.4°
N17	C16	C15	H14	180.0°	179.7°
N17	C16	C18	H15	60.1°	59.7°
N17	C16	C18	H16	59.8°	60.3°
C13	C12	N17	C11	180.0°	180.0°
C13	C12	C11	H4	41.8°	120.0°
C13	C12	C11	H5	162.1°	120.0°
C12	C13	C14	H13	179.9°	180.0°
N17	C12	C13	H3	179.9°	180.0°
N17	C12	C11	H4	138.3°	60.0°
N17	C12	C11	H5	17.9°	60.0°
C11	C12	C13	H3	0.1°	0.1°
C12	C11	H4	H5	120.5°	120.0°
H1	C6	C5	H2	0.0°	0.0°
H3	C13	C14	H13	0.1°	0.2°
H6	C1	H7	H8	120.0°	120.0°
H10	C9	H11	H12	120.0°	120.0°
H13	C14	C15	H14	0.0°	0.0°
H15	C18	O19	H17	59.9°	60.0°
H16	C18	O19	H17	59.9°	60.0°

Release date:	2018-09-05
Definition date:	2018-05-23
Last modified:	2018-08-31
Release status:	REL
Processing site:	RCSB
Derived from:	6DI4