BOQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C11	sing	1.53Å	1.53Å
C13	C11	sing	1.53Å	1.53Å
C14	C11	sing	1.53Å	1.53Å
C11	C7	sing	1.51Å	1.53Å
C7	O5	sing	1.34Å	1.36Å	Aromatic
C7	C3	doub	1.34Å	1.34Å	Aromatic
O5	C2	sing	1.34Å	1.35Å	Aromatic
C3	C1	sing	1.47Å	1.34Å	Aromatic
C2	C1	doub	1.36Å	1.39Å	Aromatic
C2	C6	sing	1.51Å	1.54Å
C1	C4	sing	1.47Å	1.53Å
C6	N10	sing	1.47Å	1.46Å
C4	O8	sing	1.35Å	1.35Å
C4	O9	doub	1.22Å	1.24Å
O8	C12	sing	1.45Å	1.43Å
C16	C12	sing	1.53Å	1.52Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C15	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
N10	H18	sing	1.01Å	1.00Å
N10	H19	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C11	C13	109.1°	109.5°
C15	C11	C14	109.3°	109.5°
C15	C11	C7	106.7°	109.5°
C11	C15	H6	109.5°	109.5°
C11	C15	H7	109.5°	109.5°
C11	C15	H8	109.5°	109.5°
C13	C11	C14	110.9°	109.5°
C13	C11	C7	110.5°	109.5°
C11	C13	H3	109.5°	109.5°
C11	C13	H4	109.5°	109.4°
C11	C13	H5	109.5°	109.4°
C14	C11	C7	110.2°	109.4°
C11	C14	H15	109.5°	109.4°
C11	C14	H16	109.5°	109.4°
C11	C14	H17	109.4°	109.5°
C11	C7	O5	120.4°	125.4°
C11	C7	C3	128.5°	125.5°
O5	C7	C3	111.1°	109.2°
C7	O5	C2	106.5°	110.9°
C7	C3	C1	106.0°	106.0°
C7	C3	H14	127.0°	127.0°
O5	C2	C1	106.8°	108.4°
O5	C2	C6	121.4°	125.8°
C3	C1	C2	109.6°	105.6°
C3	C1	C4	126.2°	127.2°
C1	C3	H14	127.0°	127.0°
C1	C2	C6	131.7°	125.8°
C2	C1	C4	124.2°	127.2°
C2	C6	N10	110.9°	109.5°
C2	C6	H1	109.1°	109.5°
C2	C6	H2	109.1°	109.5°
C1	C4	O8	119.0°	120.0°
C1	C4	O9	121.3°	120.0°
N10	C6	H1	109.1°	109.5°
N10	C6	H2	109.1°	109.4°
C6	N10	H18	109.5°	111.0°
C6	N10	H19	109.5°	111.0°
O8	C4	O9	119.6°	120.0°
C4	O8	C12	112.1°	117.0°
O8	C12	C16	105.7°	109.5°
O8	C12	H12	110.4°	109.4°
O8	C12	H13	110.4°	109.4°
C12	C16	H9	109.5°	109.5°
C12	C16	H10	109.5°	109.5°
C12	C16	H11	109.5°	109.4°
C16	C12	H12	110.4°	109.5°
C16	C12	H13	110.4°	109.5°
H1	C6	H2	109.5°	109.4°
H3	C13	H4	109.5°	109.5°
H3	C13	H5	109.5°	109.5°
H4	C13	H5	109.4°	109.5°
H6	C15	H7	109.4°	109.5°
H6	C15	H8	109.4°	109.5°
H7	C15	H8	109.5°	109.4°
H9	C16	H10	109.5°	109.5°
H9	C16	H11	109.5°	109.5°
H10	C16	H11	109.4°	109.5°
H12	C12	H13	109.5°	109.4°
H15	C14	H16	109.4°	109.5°
H15	C14	H17	109.5°	109.5°
H16	C14	H17	109.5°	109.5°
H18	N10	H19	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C11	C13	C14	120.4°	120.0°
C15	C11	C13	C7	117.0°	120.0°
C15	C11	C14	C7	117.0°	120.0°
C15	C11	C7	O5	51.6°	0.1°
C15	C11	C7	C3	127.3°	179.7°
C15	C11	C13	H3	180.0°	60.0°
C15	C11	C13	H4	60.0°	180.0°
C15	C11	C13	H5	60.0°	60.0°
C11	C15	H6	H7	120.0°	120.0°
C11	C15	H6	H8	120.0°	120.0°
C11	C15	H7	H8	120.0°	120.0°
C15	C11	C14	H15	180.0°	60.0°
C15	C11	C14	H16	60.0°	60.0°
C15	C11	C14	H17	60.0°	180.0°
C13	C11	C14	C7	122.8°	120.0°
C13	C11	C7	O5	170.1°	119.9°
C13	C11	C7	C3	8.8°	59.7°
C11	C13	H3	H4	120.0°	120.0°
C11	C13	H3	H5	120.0°	120.0°
C11	C13	H4	H5	120.0°	120.0°
C13	C11	C15	H6	180.0°	60.0°
C13	C11	C15	H7	60.0°	180.0°
C13	C11	C15	H8	60.0°	60.0°
C13	C11	C14	H15	59.7°	60.0°
C13	C11	C14	H16	60.3°	180.0°
C13	C11	C14	H17	179.7°	60.0°
C14	C11	C7	O5	66.9°	120.1°
C14	C11	C7	C3	114.1°	60.3°
C14	C11	C13	H3	59.6°	60.0°
C14	C11	C13	H4	179.6°	60.0°
C14	C11	C13	H5	60.5°	180.0°
C14	C11	C15	H6	58.6°	180.0°
C14	C11	C15	H7	61.4°	60.0°
C14	C11	C15	H8	178.6°	60.0°
C11	C14	H15	H16	120.0°	119.9°
C11	C14	H15	H17	120.0°	120.0°
C11	C14	H16	H17	120.0°	120.0°
C11	C7	O5	C3	179.1°	179.7°
C11	C7	O5	C2	179.1°	179.7°
C11	C7	C3	C1	179.5°	179.7°
C7	C11	C13	H3	63.0°	179.9°
C7	C11	C13	H4	57.0°	60.0°
C7	C11	C13	H5	177.0°	60.0°
C7	C11	C15	H6	60.6°	60.0°
C7	C11	C15	H7	179.5°	60.0°
C7	C11	C15	H8	59.4°	180.0°
C11	C7	C3	H14	0.5°	0.2°
C7	C11	C14	H15	63.0°	180.0°
C7	C11	C14	H16	177.0°	60.0°
C7	C11	C14	H17	57.0°	60.0°
O5	C7	C3	C1	0.5°	0.0°
C7	O5	C2	C1	0.5°	0.1°
C7	O5	C2	C6	179.8°	180.0°
O5	C7	C3	H14	179.5°	179.9°
C3	C7	O5	C2	0.0°	0.0°
C7	C3	C1	H14	180.0°	179.9°
C7	C3	C1	C2	0.8°	0.0°
C7	C3	C1	C4	179.9°	180.0°
O5	C2	C1	C3	0.8°	0.1°
O5	C2	C1	C6	179.2°	179.9°
O5	C2	C1	C4	179.9°	180.0°
O5	C2	C6	N10	129.7°	90.1°
O5	C2	C6	H1	110.1°	30.0°
O5	C2	C6	H2	9.5°	150.0°
C3	C1	C2	C4	179.3°	180.0°
C3	C1	C2	C6	180.0°	180.0°
C3	C1	C4	O8	3.4°	0.0°
C3	C1	C4	O9	174.1°	179.7°
C1	C2	C6	N10	51.1°	90.0°
C2	C1	C4	O8	177.4°	180.0°
C2	C1	C4	O9	5.1°	0.2°
C1	C2	C6	H1	69.1°	149.9°
C1	C2	C6	H2	171.3°	29.9°
C2	C1	C3	H14	179.2°	180.0°
C6	C2	C1	C4	0.7°	0.1°
C2	C6	N10	H1	120.2°	120.1°
C2	C6	N10	H2	120.2°	120.0°
C2	C6	H1	H2	119.4°	120.0°
C2	C6	N10	H18	180.0°	179.9°
C2	C6	N10	H19	60.0°	56.0°
C1	C4	O8	O9	177.5°	179.7°
C1	C4	O8	C12	142.1°	179.7°
C4	C1	C3	H14	0.1°	0.1°
N10	C6	H1	H2	119.3°	119.9°
C6	N10	H18	H19	120.0°	123.9°
C4	O8	C12	C16	136.2°	180.0°
C4	O8	C12	H12	16.8°	60.0°
C4	O8	C12	H13	104.4°	59.9°
O9	C4	O8	C12	40.3°	0.0°
O8	C12	C16	H12	119.4°	120.0°
O8	C12	C16	H13	119.4°	120.0°
O8	C12	C16	H9	180.0°	60.0°
O8	C12	C16	H10	60.0°	180.0°
O8	C12	C16	H11	60.0°	60.0°
O8	C12	H12	H13	121.8°	119.9°
C12	C16	H9	H10	120.0°	120.0°
C12	C16	H9	H11	120.0°	120.0°
C12	C16	H10	H11	120.0°	120.0°
C16	C12	H12	H13	121.7°	120.1°
H1	C6	N10	H18	59.8°	60.0°
H1	C6	N10	H19	179.8°	176.1°
H2	C6	N10	H18	59.8°	60.0°
H2	C6	N10	H19	60.2°	64.0°
H3	C13	H4	H5	120.0°	120.1°
H6	C15	H7	H8	119.9°	120.0°
H9	C16	H10	H11	120.0°	120.0°
H9	C16	C12	H12	60.6°	180.0°
H9	C16	C12	H13	60.6°	60.0°
H10	C16	C12	H12	179.4°	60.0°
H10	C16	C12	H13	59.4°	60.0°
H11	C16	C12	H12	59.4°	60.0°
H11	C16	C12	H13	179.4°	180.0°
H15	C14	H16	H17	120.0°	120.0°

Release date:	2019-02-06
Definition date:	2017-10-12
Last modified:	2019-02-01
Release status:	REL
Processing site:	EBI
Derived from:	6EPP